Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-91478.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= 91480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 8-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=toluene) ---------------------------------------------------------------------- 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=13,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74177506 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09778 -24.81629 -24.80100 -19.23181 -14.49183 Alpha occ. eigenvalues -- -14.43021 -14.42166 -14.40591 -14.38993 -10.33617 Alpha occ. eigenvalues -- -10.33068 -10.33061 -10.32759 -10.30105 -10.29920 Alpha occ. eigenvalues -- -10.29229 -10.29083 -10.28888 -10.28452 -10.28045 Alpha occ. eigenvalues -- -10.27668 -10.27596 -10.27290 -10.27103 -10.26986 Alpha occ. eigenvalues -- -10.26534 -10.26395 -10.26154 -10.26088 -10.25601 Alpha occ. eigenvalues -- -10.23721 -8.06643 -6.00340 -5.99976 -5.99710 Alpha occ. eigenvalues -- -1.27204 -1.26216 -1.11504 -1.07464 -1.02348 Alpha occ. eigenvalues -- -0.94032 -0.93532 -0.91227 -0.91052 -0.87293 Alpha occ. eigenvalues -- -0.85809 -0.84873 -0.83118 -0.80749 -0.79684 Alpha occ. eigenvalues -- -0.78572 -0.76796 -0.76182 -0.70112 -0.68857 Alpha occ. eigenvalues -- -0.67302 -0.65891 -0.65404 -0.64550 -0.63039 Alpha occ. eigenvalues -- -0.61934 -0.61452 -0.58697 -0.58437 -0.56788 Alpha occ. eigenvalues -- -0.55949 -0.55870 -0.54602 -0.53716 -0.52229 Alpha occ. eigenvalues -- -0.51244 -0.50322 -0.50037 -0.49228 -0.48560 Alpha occ. eigenvalues -- -0.48165 -0.48025 -0.46857 -0.46368 -0.46188 Alpha occ. eigenvalues -- -0.45619 -0.45414 -0.44951 -0.44526 -0.44312 Alpha occ. eigenvalues -- -0.43080 -0.42831 -0.42255 -0.41613 -0.40269 Alpha occ. eigenvalues -- -0.40162 -0.39812 -0.39537 -0.38732 -0.38289 Alpha occ. eigenvalues -- -0.37796 -0.37563 -0.36927 -0.36330 -0.35871 Alpha occ. eigenvalues -- -0.34866 -0.34332 -0.32244 -0.31758 -0.30524 Alpha occ. eigenvalues -- -0.30210 -0.30039 -0.29116 -0.28892 -0.28141 Alpha occ. eigenvalues -- -0.27060 -0.25828 -0.24967 Alpha virt. eigenvalues -- -0.06734 -0.03759 -0.02277 -0.01777 -0.00218 Alpha virt. eigenvalues -- 0.00705 0.01606 0.03294 0.03865 0.06339 Alpha virt. eigenvalues -- 0.07885 0.08705 0.10079 0.10449 0.10754 Alpha virt. eigenvalues -- 0.11851 0.12645 0.13382 0.13717 0.14250 Alpha virt. eigenvalues -- 0.15217 0.15222 0.15802 0.16151 0.16926 Alpha virt. eigenvalues -- 0.17215 0.17403 0.17934 0.18137 0.18332 Alpha virt. eigenvalues -- 0.18636 0.19552 0.19863 0.20666 0.21487 Alpha virt. eigenvalues -- 0.22443 0.23018 0.23341 0.23949 0.24891 Alpha virt. eigenvalues -- 0.25526 0.26030 0.26678 0.27144 0.28247 Alpha virt. eigenvalues -- 0.28866 0.30063 0.30463 0.31500 0.32308 Alpha virt. eigenvalues -- 0.32827 0.33564 0.34191 0.35079 0.36678 Alpha virt. eigenvalues -- 0.37064 0.38840 0.39217 0.40349 0.40913 Alpha virt. eigenvalues -- 0.43751 0.44123 0.44722 0.47531 0.48101 Alpha virt. eigenvalues -- 0.49107 0.49824 0.50530 0.51027 0.51784 Alpha virt. eigenvalues -- 0.52271 0.53235 0.53626 0.53947 0.54336 Alpha virt. eigenvalues -- 0.54421 0.55312 0.55578 0.56202 0.56730 Alpha virt. eigenvalues -- 0.57124 0.57736 0.58187 0.58533 0.58923 Alpha virt. eigenvalues -- 0.59010 0.59506 0.59661 0.60340 0.60516 Alpha virt. eigenvalues -- 0.60752 0.61482 0.61601 0.62480 0.63020 Alpha virt. eigenvalues -- 0.64241 0.64319 0.65817 0.65929 0.66374 Alpha virt. eigenvalues -- 0.66852 0.67130 0.67600 0.68749 0.69216 Alpha virt. eigenvalues -- 0.70520 0.71150 0.71511 0.72466 0.73343 Alpha virt. eigenvalues -- 0.73538 0.74321 0.74919 0.75588 0.77212 Alpha virt. eigenvalues -- 0.77302 0.78055 0.78841 0.78971 0.79419 Alpha virt. eigenvalues -- 0.79967 0.80249 0.80684 0.81336 0.82257 Alpha virt. eigenvalues -- 0.82471 0.82740 0.83147 0.83707 0.84372 Alpha virt. eigenvalues -- 0.84637 0.85359 0.85535 0.85893 0.86667 Alpha virt. eigenvalues -- 0.87448 0.87967 0.88535 0.88820 0.89042 Alpha virt. eigenvalues -- 0.89614 0.89896 0.90598 0.91427 0.92325 Alpha virt. eigenvalues -- 0.93037 0.93060 0.94269 0.94717 0.95043 Alpha virt. eigenvalues -- 0.96010 0.96795 0.96993 0.98351 0.99070 Alpha virt. eigenvalues -- 1.00500 1.01096 1.02229 1.02503 1.02643 Alpha virt. eigenvalues -- 1.04036 1.05550 1.07589 1.09050 1.10412 Alpha virt. eigenvalues -- 1.11172 1.11521 1.12027 1.12624 1.13649 Alpha virt. eigenvalues -- 1.14327 1.15527 1.17057 1.17883 1.18393 Alpha virt. eigenvalues -- 1.19222 1.20437 1.20987 1.21423 1.22530 Alpha virt. eigenvalues -- 1.23362 1.24125 1.25315 1.27227 1.27708 Alpha virt. eigenvalues -- 1.28682 1.29597 1.30036 1.31359 1.31451 Alpha virt. eigenvalues -- 1.33434 1.33973 1.35167 1.35765 1.36375 Alpha virt. eigenvalues -- 1.36953 1.37227 1.37805 1.38031 1.38165 Alpha virt. eigenvalues -- 1.38867 1.39862 1.40778 1.41496 1.43046 Alpha virt. eigenvalues -- 1.43832 1.43894 1.44686 1.46234 1.47555 Alpha virt. eigenvalues -- 1.47752 1.49094 1.49937 1.50881 1.51053 Alpha virt. eigenvalues -- 1.51739 1.52875 1.52908 1.54564 1.55039 Alpha virt. eigenvalues -- 1.56077 1.57429 1.60119 1.61032 1.63200 Alpha virt. eigenvalues -- 1.63984 1.66561 1.67681 1.68737 1.69861 Alpha virt. eigenvalues -- 1.70760 1.74305 1.75575 1.75776 1.76494 Alpha virt. eigenvalues -- 1.77523 1.77839 1.78590 1.79649 1.80447 Alpha virt. eigenvalues -- 1.80642 1.81036 1.82356 1.82638 1.83607 Alpha virt. eigenvalues -- 1.83768 1.84829 1.85877 1.86695 1.87365 Alpha virt. eigenvalues -- 1.87796 1.89154 1.89415 1.90341 1.91317 Alpha virt. eigenvalues -- 1.92238 1.92671 1.93472 1.94101 1.94180 Alpha virt. eigenvalues -- 1.94813 1.94962 1.95830 1.96195 1.96905 Alpha virt. eigenvalues -- 1.97117 1.97665 1.98145 1.98756 1.99433 Alpha virt. eigenvalues -- 2.01121 2.01774 2.03021 2.03982 2.05438 Alpha virt. eigenvalues -- 2.05753 2.06971 2.07238 2.07931 2.08698 Alpha virt. eigenvalues -- 2.10065 2.10714 2.11040 2.11862 2.12120 Alpha virt. eigenvalues -- 2.12645 2.14131 2.15263 2.16067 2.16873 Alpha virt. eigenvalues -- 2.17461 2.18985 2.21345 2.23033 2.23381 Alpha virt. eigenvalues -- 2.23822 2.24716 2.25913 2.27112 2.27517 Alpha virt. eigenvalues -- 2.28164 2.29054 2.29443 2.30134 2.31077 Alpha virt. eigenvalues -- 2.31445 2.32751 2.32952 2.33516 2.34186 Alpha virt. eigenvalues -- 2.35706 2.35847 2.36884 2.37169 2.37882 Alpha virt. eigenvalues -- 2.39841 2.40247 2.40864 2.41224 2.41881 Alpha virt. eigenvalues -- 2.42259 2.43907 2.45035 2.45350 2.46380 Alpha virt. eigenvalues -- 2.48255 2.49261 2.49804 2.50510 2.50805 Alpha virt. eigenvalues -- 2.51571 2.52463 2.52971 2.54027 2.54733 Alpha virt. eigenvalues -- 2.56612 2.57332 2.58181 2.58618 2.59281 Alpha virt. eigenvalues -- 2.59897 2.60670 2.62685 2.63514 2.64060 Alpha virt. eigenvalues -- 2.64655 2.65239 2.66095 2.66377 2.66529 Alpha virt. eigenvalues -- 2.67308 2.69732 2.69827 2.70877 2.71304 Alpha virt. eigenvalues -- 2.72764 2.74044 2.75527 2.76591 2.76681 Alpha virt. eigenvalues -- 2.78555 2.78993 2.80994 2.82543 2.83575 Alpha virt. eigenvalues -- 2.84388 2.84622 2.85767 2.87515 2.89052 Alpha virt. eigenvalues -- 2.90534 2.92120 2.92504 2.94120 2.95775 Alpha virt. eigenvalues -- 2.97440 2.98175 3.03283 3.04928 3.06256 Alpha virt. eigenvalues -- 3.07161 3.08120 3.09640 3.10220 3.14171 Alpha virt. eigenvalues -- 3.15510 3.18652 3.19440 3.20475 3.22688 Alpha virt. eigenvalues -- 3.24371 3.26372 3.28086 3.30593 3.34603 Alpha virt. eigenvalues -- 3.37277 3.37903 3.39709 3.40892 3.46914 Alpha virt. eigenvalues -- 3.48372 3.49496 3.50352 3.51066 3.52776 Alpha virt. eigenvalues -- 3.53804 3.58847 3.60283 3.79563 3.80695 Alpha virt. eigenvalues -- 3.85193 3.97230 4.05820 4.07812 4.08141 Alpha virt. eigenvalues -- 4.11393 4.12893 4.14789 4.16773 4.17062 Alpha virt. eigenvalues -- 4.20489 4.24525 4.26717 4.28999 4.32780 Alpha virt. eigenvalues -- 4.35806 4.39859 4.42210 4.44191 4.45782 Alpha virt. eigenvalues -- 4.47387 4.49469 4.54904 4.65535 4.66298 Alpha virt. eigenvalues -- 4.70147 4.77537 4.88656 4.92820 5.34094 Alpha virt. eigenvalues -- 5.78135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.290695 -0.000069 0.000000 -0.000423 -0.000012 -0.000004 2 F -0.000069 9.102149 0.000000 0.000018 -0.000024 -0.000001 3 F 0.000000 0.000000 9.084214 0.000000 -0.000000 -0.000000 4 O -0.000423 0.000018 0.000000 8.224949 -0.002830 0.002844 5 N -0.000012 -0.000024 -0.000000 -0.002830 6.749132 0.286914 6 N -0.000004 -0.000001 -0.000000 0.002844 0.286914 6.788808 7 N -0.000000 -0.000000 0.000000 -0.000065 -0.076997 -0.067206 8 N -0.081861 -0.000000 0.000000 -0.015353 -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 0.000345 -0.118636 0.469534 11 C 0.000000 0.000009 -0.000001 0.000853 0.370998 -0.107905 12 C 0.001393 -0.006821 0.000000 -0.060415 0.243621 -0.055882 13 C 0.001415 0.001873 -0.000033 0.234951 -0.054306 -0.002486 14 C -0.059238 -0.007573 0.000000 -0.048652 0.004120 -0.000016 15 C 0.000612 -0.000105 -0.000000 -0.006128 -0.000096 0.000000 16 C 0.310100 0.000272 -0.000000 -0.010638 0.000051 -0.000053 17 C 0.314955 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086337 0.000000 0.000000 0.000505 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003132 0.000000 0.000000 0.000085 0.000000 -0.000005 21 C 0.000246 -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 0.000061 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000224 -0.061343 0.003647 -0.051971 -0.003764 0.000055 27 C 0.000003 0.002908 -0.038398 -0.008884 0.000889 0.000018 28 C 0.000000 -0.000060 0.288784 0.000748 -0.000012 0.000001 29 C 0.000000 0.002966 -0.043559 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042744 0.003384 -0.000060 -0.000004 0.000000 31 C -0.000025 0.279384 0.000113 0.003014 -0.000980 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005523 -0.049290 33 H -0.000000 -0.000094 -0.000000 0.000029 -0.044518 0.003025 34 H 0.000970 0.000002 0.000000 0.286508 -0.000766 0.003180 35 H -0.001775 0.016187 -0.000000 0.003509 -0.000001 -0.000002 36 H -0.028749 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000058 -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 0.000042 -0.000000 0.000000 0.000127 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000782 0.015284 -0.000039 0.000007 42 H -0.000000 -0.000019 -0.000904 0.000000 0.000000 -0.000000 43 H 0.000000 0.000087 -0.000018 0.000000 0.000000 0.000000 44 H 0.000133 0.014629 -0.000000 0.003348 -0.033087 0.002930 45 H -0.000934 0.000125 -0.000000 -0.002089 -0.034084 0.005801 46 H 0.000119 -0.000005 0.000000 0.012140 -0.000002 -0.000000 47 H 0.002711 -0.000002 0.000000 0.000166 0.000001 -0.000000 48 H -0.000248 0.000052 -0.000000 0.000048 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081861 -0.000000 -0.000000 0.000000 0.001393 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006821 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000065 -0.015353 0.000000 0.000345 0.000853 -0.060415 5 N -0.076997 -0.000027 -0.000000 -0.118636 0.370998 0.243621 6 N -0.067206 -0.000035 -0.000000 0.469534 -0.107905 -0.055882 7 N 6.746623 0.000000 0.000000 0.454312 0.511650 0.005955 8 N 0.000000 6.959128 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.714300 -0.000000 -0.000000 0.000000 10 C 0.454312 0.000001 -0.000000 4.714399 -0.127715 0.009187 11 C 0.511650 -0.000004 -0.000000 -0.127715 4.713163 -0.038052 12 C 0.005955 -0.005513 0.000000 0.009187 -0.038052 5.087595 13 C 0.000000 -0.002766 0.000000 0.000241 -0.003991 0.334307 14 C -0.000000 -0.062023 0.000000 0.000006 0.000120 -0.072262 15 C 0.000000 -0.004887 -0.000000 -0.000000 -0.000000 0.005253 16 C -0.000000 0.405602 0.000000 0.000001 -0.000011 -0.008199 17 C 0.000000 -0.104108 -0.000000 0.000000 0.000000 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-0.000042 -0.000032 35 H 0.000003 0.000784 0.000190 0.004807 -0.003187 -0.003395 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 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000049 0.000002 -0.000009 42 H -0.004934 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.518521 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.530505 -0.020456 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020456 0.515898 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.534464 -0.026394 -0.024636 47 H -0.000000 -0.000001 -0.000003 -0.026394 0.551695 -0.026072 48 H -0.000001 -0.000006 -0.000003 -0.024636 -0.026072 0.541181 Mulliken charges: 1 1 S 0.333352 2 F -0.301787 3 F -0.296447 4 O -0.581805 5 N -0.291073 6 N -0.280221 7 N -0.502076 8 N -0.523282 9 N -0.506148 10 C 0.187126 11 C 0.275706 12 C -0.114832 13 C 0.241921 14 C -0.174140 15 C -0.377785 16 C 0.055909 17 C -0.399625 18 C 0.271076 19 C 0.272837 20 C 0.056999 21 C -0.151965 22 C -0.113658 23 C 0.039315 24 C -0.109547 25 C -0.139317 26 C -0.053544 27 C -0.180870 28 C 0.360482 29 C -0.186928 30 C -0.182223 31 C 0.329604 32 H 0.157075 33 H 0.175552 34 H 0.352507 35 H 0.164992 36 H 0.198265 37 H 0.152250 38 H 0.170021 39 H 0.171300 40 H 0.167168 41 H 0.183829 42 H 0.166988 43 H 0.167967 44 H 0.173899 45 H 0.181493 46 H 0.159497 47 H 0.146964 48 H 0.153181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333352 2 F -0.301787 3 F -0.296447 4 O -0.229298 5 N -0.291073 6 N -0.280221 7 N -0.502076 8 N -0.523282 9 N -0.506148 10 C 0.344201 11 C 0.451258 12 C 0.240560 13 C 0.241921 14 C -0.009147 15 C 0.081857 16 C 0.055909 17 C -0.201360 18 C 0.271076 19 C 0.272837 20 C 0.056999 21 C 0.000285 22 C 0.056363 23 C 0.039315 24 C 0.061753 25 C 0.027851 26 C -0.053544 27 C 0.002958 28 C 0.360482 29 C -0.019940 30 C -0.014256 31 C 0.329604 Electronic spatial extent (au): = 99887.1817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5885 Y= 0.5890 Z= -2.9549 Tot= 10.0508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.1497 YY= -192.9818 ZZ= -225.5899 XY= -78.7754 XZ= -73.9053 YZ= -8.0994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0907 YY= 12.2587 ZZ= -20.3494 XY= -78.7754 XZ= -73.9053 YZ= -8.0994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.6978 YYY= -5010.8257 ZZZ= -3775.4543 XYY= -834.2879 XXY= -1649.8678 XXZ= -1179.7768 XZZ= -846.8140 YZZ= -1545.1081 YYZ= -1203.5663 XYZ= -458.2701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4025.0059 YYYY= -91707.7188 ZZZZ= -56971.8568 XXXY= -2041.5666 XXXZ= -2627.4250 YYYX= -9965.5189 YYYZ= -26909.6773 ZZZX= -10819.0377 ZZZY= -23570.0831 XXYY= -15852.9794 XXZZ= -10501.9058 YYZZ= -21580.6582 XXYZ= -8290.6458 YYXZ= -4163.4947 ZZXY= -4544.2398 N-N= 3.123340387785D+03 E-N=-1.044632594198D+04 KE= 1.781245592629D+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 0.000504703 -0.000311131 0.000304474 2 9 0.000703239 -0.000216284 -0.000319488 3 9 0.001560038 -0.000463611 -0.000838792 4 8 0.001792803 0.000157590 0.000453241 5 7 0.000647886 0.001107454 -0.001176879 6 7 0.000443482 0.000844817 -0.000742012 7 7 0.001462140 0.000038941 0.000718847 8 7 0.001126090 0.000105087 -0.000378675 9 7 0.000494238 -0.000260457 0.000420745 10 6 0.001658086 0.000049987 0.001120484 11 6 -0.002993583 -0.001513872 -0.000222463 12 6 -0.001578015 -0.000528479 -0.000127081 13 6 -0.001188026 0.000298876 -0.000516615 14 6 -0.000034936 0.000283665 0.000043240 15 6 0.000154335 0.000103762 -0.000077501 16 6 -0.000926295 0.000252092 0.000157600 17 6 -0.000086754 -0.000029762 -0.000011544 18 6 -0.000294865 0.000188631 -0.000093378 19 6 -0.000787185 0.000448767 -0.000744486 20 6 -0.000153499 -0.000015891 -0.000127112 21 6 -0.000513672 0.000336063 0.000491202 22 6 -0.000047780 -0.000076889 0.000913510 23 6 -0.000226791 0.000127277 -0.000166142 24 6 0.000990250 -0.000369622 -0.000387284 25 6 0.000240747 -0.000021680 -0.000250279 26 6 -0.000100737 0.000145881 0.000270411 27 6 0.000335738 0.000090037 -0.000174848 28 6 -0.001883532 0.000515870 0.001124070 29 6 0.000301236 -0.000063969 -0.000239437 30 6 -0.000140847 0.000030774 0.000042750 31 6 -0.000501141 0.000163012 0.000227251 32 1 0.000208846 0.000009030 0.000135893 33 1 -0.000156139 -0.000055257 0.000224486 34 1 -0.000861208 -0.000929568 0.000352836 35 1 0.000206985 -0.000210927 0.000109587 36 1 -0.000228216 0.000099025 0.000060043 37 1 0.000123346 -0.000202510 0.000098541 38 1 -0.000309227 0.000132300 -0.000076465 39 1 -0.000082116 0.000027969 -0.000271114 40 1 0.000236557 -0.000173361 0.000039724 41 1 0.000000293 -0.000134380 -0.000271792 42 1 -0.000206373 0.000092005 -0.000043463 43 1 0.000120613 0.000003676 -0.000138288 44 1 0.000306398 -0.000120438 0.000288549 45 1 -0.000264257 0.000114290 -0.000213146 46 1 -0.000025211 -0.000235214 0.000026555 47 1 0.000103325 0.000196140 0.000017741 48 1 -0.000130969 -0.000029716 -0.000033495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993583 RMS 0.000596444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607707 RMS 0.000388514 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=-2.43217688D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03178524 RMS(Int)= 0.00022278 Iteration 2 RMS(Cart)= 0.00038085 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00023 0.00000 -0.00077 -0.00077 3.28402 R2 3.24011 -0.00040 0.00000 -0.00125 -0.00125 3.23886 R3 2.56050 -0.00079 0.00000 -0.00147 -0.00147 2.55903 R4 2.52903 0.00182 0.00000 0.00317 0.00317 2.53219 R5 2.64236 0.00134 0.00000 0.00291 0.00291 2.64526 R6 1.83970 0.00079 0.00000 0.00150 0.00150 1.84120 R7 2.54718 0.00103 0.00000 0.00168 0.00168 2.54886 R8 2.54703 -0.00164 0.00000 -0.00309 -0.00310 2.54394 R9 2.72223 0.00134 0.00000 0.00339 0.00339 2.72562 R10 2.49499 0.00019 0.00000 0.00034 0.00034 2.49533 R11 2.56417 0.00015 0.00000 0.00047 0.00047 2.56465 R12 2.48921 0.00261 0.00000 0.00424 0.00424 2.49345 R13 2.46143 0.00039 0.00000 0.00061 0.00061 2.46204 R14 2.60218 0.00028 0.00000 0.00060 0.00060 2.60278 R15 2.19536 0.00070 0.00000 0.00055 0.00055 2.19591 R16 2.04345 0.00025 0.00000 0.00070 0.00070 2.04415 R17 2.04361 -0.00010 0.00000 -0.00029 -0.00029 2.04332 R18 2.93458 -0.00004 0.00000 -0.00014 -0.00014 2.93444 R19 2.06391 -0.00038 0.00000 -0.00110 -0.00110 2.06281 R20 2.06349 -0.00019 0.00000 -0.00056 -0.00056 2.06292 R21 2.95692 -0.00047 0.00000 -0.00179 -0.00179 2.95513 R22 2.87879 0.00041 0.00000 0.00135 0.00135 2.88014 R23 2.89643 0.00001 0.00000 0.00003 0.00003 2.89646 R24 2.83987 -0.00010 0.00000 -0.00030 -0.00030 2.83956 R25 2.06796 -0.00031 0.00000 -0.00090 -0.00090 2.06706 R26 2.06381 0.00011 0.00000 0.00032 0.00032 2.06413 R27 2.06605 -0.00019 0.00000 -0.00055 -0.00055 2.06550 R28 2.06512 0.00002 0.00000 0.00007 0.00007 2.06519 R29 2.59065 0.00013 0.00000 0.00026 0.00026 2.59090 R30 2.04152 0.00015 0.00000 0.00041 0.00041 2.04193 R31 2.77591 -0.00004 0.00000 -0.00011 -0.00011 2.77580 R32 2.70208 -0.00047 0.00000 -0.00115 -0.00115 2.70093 R33 2.64787 0.00063 0.00000 0.00138 0.00138 2.64925 R34 2.64667 0.00074 0.00000 0.00162 0.00162 2.64828 R35 2.61635 -0.00006 0.00000 -0.00012 -0.00012 2.61623 R36 2.05133 -0.00014 0.00000 -0.00041 -0.00041 2.05092 R37 2.64769 0.00058 0.00000 0.00128 0.00128 2.64897 R38 2.04998 -0.00003 0.00000 -0.00008 -0.00008 2.04990 R39 2.64581 0.00049 0.00000 0.00107 0.00107 2.64689 R40 2.61839 -0.00012 0.00000 -0.00025 -0.00025 2.61815 R41 2.05004 0.00002 0.00000 0.00005 0.00005 2.05010 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00038 0.00000 0.00083 0.00083 2.63635 R44 2.63741 0.00007 0.00000 0.00017 0.00017 2.63758 R45 2.62010 -0.00006 0.00000 -0.00013 -0.00013 2.61997 R46 2.04634 -0.00004 0.00000 -0.00010 -0.00010 2.04624 R47 2.61967 -0.00005 0.00000 -0.00013 -0.00013 2.61954 R48 2.62786 -0.00006 0.00000 -0.00014 -0.00014 2.62771 R49 2.04871 0.00005 0.00000 0.00013 0.00013 2.04884 R50 2.61662 0.00016 0.00000 0.00035 0.00035 2.61696 R51 2.04945 -0.00003 0.00000 -0.00010 -0.00010 2.04936 A1 1.56306 0.00018 0.00000 0.00048 0.00049 1.56354 A2 1.86598 -0.00070 0.00000 -0.00436 -0.00436 1.86162 A3 1.91385 -0.00031 0.00000 -0.00172 -0.00172 1.91214 A4 2.10033 0.00100 0.00000 0.00426 0.00426 2.10459 A5 2.26789 -0.00069 0.00000 -0.00250 -0.00250 2.26539 A6 1.78418 0.00134 0.00000 0.00507 0.00508 1.78925 A7 1.78338 0.00058 0.00000 0.00335 0.00335 1.78673 A8 1.96180 -0.00052 0.00000 -0.00183 -0.00183 1.95997 A9 2.01442 -0.00141 0.00000 -0.00584 -0.00584 2.00858 A10 2.11997 0.00070 0.00000 0.00288 0.00288 2.12285 A11 2.14877 0.00071 0.00000 0.00297 0.00297 2.15173 A12 1.92892 -0.00020 0.00000 -0.00086 -0.00086 1.92806 A13 2.14588 -0.00011 0.00000 -0.00088 -0.00088 2.14499 A14 2.20838 0.00031 0.00000 0.00173 0.00173 2.21011 A15 1.96580 -0.00044 0.00000 -0.00176 -0.00176 1.96404 A16 1.90864 -0.00012 0.00000 -0.00243 -0.00243 1.90621 A17 1.85130 0.00040 0.00000 0.00393 0.00393 1.85523 A18 1.92474 0.00034 0.00000 0.00129 0.00128 1.92602 A19 1.91332 0.00001 0.00000 0.00075 0.00075 1.91407 A20 1.89768 -0.00019 0.00000 -0.00173 -0.00173 1.89595 A21 1.92254 0.00005 0.00000 -0.00148 -0.00149 1.92105 A22 1.92547 -0.00039 0.00000 -0.00417 -0.00419 1.92129 A23 1.86721 0.00028 0.00000 0.00422 0.00422 1.87144 A24 1.91168 -0.00012 0.00000 -0.00241 -0.00242 1.90925 A25 1.91134 -0.00017 0.00000 0.00039 0.00039 1.91173 A26 1.92521 0.00036 0.00000 0.00363 0.00364 1.92885 A27 1.94209 0.00027 0.00000 0.00062 0.00061 1.94270 A28 1.92901 -0.00076 0.00000 -0.00594 -0.00594 1.92307 A29 1.88492 0.00024 0.00000 0.00296 0.00296 1.88788 A30 1.91195 0.00032 0.00000 0.00056 0.00056 1.91251 A31 1.90544 -0.00023 0.00000 0.00036 0.00036 1.90579 A32 1.88936 0.00016 0.00000 0.00157 0.00157 1.89093 A33 1.91877 0.00026 0.00000 0.00209 0.00209 1.92086 A34 1.93068 -0.00025 0.00000 -0.00225 -0.00225 1.92843 A35 1.92973 0.00006 0.00000 0.00060 0.00060 1.93032 A36 1.89881 -0.00005 0.00000 -0.00071 -0.00071 1.89810 A37 1.89355 -0.00002 0.00000 0.00121 0.00120 1.89475 A38 1.89149 -0.00000 0.00000 -0.00093 -0.00093 1.89056 A39 1.98183 0.00017 0.00000 0.00078 0.00078 1.98261 A40 2.13496 0.00061 0.00000 0.00246 0.00245 2.13741 A41 2.16616 -0.00078 0.00000 -0.00311 -0.00312 2.16305 A42 1.92789 -0.00014 0.00000 -0.00071 -0.00071 1.92718 A43 2.11019 -0.00014 0.00000 -0.00089 -0.00089 2.10930 A44 2.24474 0.00027 0.00000 0.00166 0.00166 2.24640 A45 1.99012 0.00029 0.00000 0.00127 0.00127 1.99139 A46 2.08774 -0.00011 0.00000 -0.00049 -0.00049 2.08725 A47 2.20519 -0.00018 0.00000 -0.00076 -0.00076 2.20443 A48 2.11724 -0.00025 0.00000 -0.00104 -0.00104 2.11620 A49 2.09232 -0.00006 0.00000 -0.00028 -0.00028 2.09204 A50 2.07362 0.00031 0.00000 0.00132 0.00132 2.07494 A51 2.10929 -0.00019 0.00000 -0.00075 -0.00075 2.10854 A52 2.09591 0.00028 0.00000 0.00156 0.00156 2.09747 A53 2.07777 -0.00009 0.00000 -0.00077 -0.00077 2.07700 A54 2.09247 -0.00034 0.00000 -0.00142 -0.00142 2.09106 A55 2.10264 -0.00018 0.00000 -0.00148 -0.00148 2.10117 A56 2.08802 0.00052 0.00000 0.00290 0.00290 2.09092 A57 2.09510 -0.00028 0.00000 -0.00116 -0.00116 2.09394 A58 2.09872 -0.00044 0.00000 -0.00180 -0.00180 2.09692 A59 2.08936 0.00072 0.00000 0.00296 0.00296 2.09232 A60 2.09363 -0.00049 0.00000 -0.00215 -0.00215 2.09148 A61 2.08825 0.00053 0.00000 0.00287 0.00287 2.09112 A62 2.10131 -0.00004 0.00000 -0.00072 -0.00072 2.10058 A63 2.10793 -0.00001 0.00000 0.00004 0.00004 2.10797 A64 2.07903 0.00030 0.00000 0.00184 0.00184 2.08087 A65 2.09621 -0.00029 0.00000 -0.00189 -0.00189 2.09432 A66 2.09791 0.00047 0.00000 0.00183 0.00183 2.09974 A67 2.14081 -0.00013 0.00000 -0.00056 -0.00056 2.14025 A68 2.04427 -0.00033 0.00000 -0.00124 -0.00124 2.04303 A69 2.09514 0.00000 0.00000 0.00005 0.00005 2.09519 A70 2.08364 0.00023 0.00000 0.00144 0.00144 2.08508 A71 2.10437 -0.00023 0.00000 -0.00146 -0.00146 2.10290 A72 2.07350 -0.00031 0.00000 -0.00123 -0.00123 2.07227 A73 2.07598 0.00003 0.00000 0.00015 0.00015 2.07614 A74 2.13371 0.00028 0.00000 0.00108 0.00108 2.13478 A75 2.06508 -0.00019 0.00000 -0.00094 -0.00094 2.06414 A76 2.09559 0.00033 0.00000 0.00190 0.00190 2.09750 A77 2.12251 -0.00013 0.00000 -0.00096 -0.00096 2.12155 A78 2.08186 0.00003 0.00000 0.00012 0.00012 2.08198 A79 2.12239 -0.00020 0.00000 -0.00120 -0.00120 2.12119 A80 2.07893 0.00017 0.00000 0.00109 0.00109 2.08002 A81 2.08466 -0.00023 0.00000 -0.00097 -0.00097 2.08369 A82 2.05221 0.00001 0.00000 0.00002 0.00002 2.05223 A83 2.14631 0.00022 0.00000 0.00094 0.00094 2.14725 A84 3.13966 0.00004 0.00000 0.00238 0.00238 3.14205 A85 3.14459 -0.00006 0.00000 -0.00377 -0.00377 3.14082 D1 -0.00070 -0.00002 0.00000 -0.00170 -0.00170 -0.00241 D2 3.11845 0.00005 0.00000 0.00461 0.00462 3.12307 D3 0.00740 0.00001 0.00000 0.00107 0.00107 0.00848 D4 -3.10735 -0.00004 0.00000 -0.00140 -0.00140 -3.10875 D5 1.18138 0.00046 0.00000 0.03015 0.03015 1.21153 D6 -0.93122 0.00083 0.00000 0.03685 0.03685 -0.89437 D7 -3.02568 0.00045 0.00000 0.03228 0.03229 -2.99340 D8 0.00521 -0.00001 0.00000 -0.00054 -0.00054 0.00466 D9 3.10102 -0.00002 0.00000 0.00020 0.00020 3.10122 D10 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-0.00099 -0.00099 0.01132 D29 3.13711 0.00001 0.00000 0.00045 0.00045 3.13756 D30 0.87250 0.00050 0.00000 0.03973 0.03973 0.91223 D31 2.99333 -0.00003 0.00000 0.03203 0.03203 3.02536 D32 -1.17646 0.00023 0.00000 0.03524 0.03524 -1.14123 D33 3.01004 0.00029 0.00000 0.03629 0.03629 3.04633 D34 -1.15232 -0.00024 0.00000 0.02859 0.02859 -1.12373 D35 0.96108 0.00002 0.00000 0.03180 0.03180 0.99287 D36 -1.18431 0.00027 0.00000 0.03543 0.03543 -1.14888 D37 0.93652 -0.00026 0.00000 0.02773 0.02773 0.96424 D38 3.04991 -0.00000 0.00000 0.03093 0.03093 3.08085 D39 -1.03206 -0.00023 0.00000 -0.01054 -0.01054 -1.04259 D40 1.09632 -0.00017 0.00000 -0.01352 -0.01351 1.08281 D41 -3.12307 -0.00026 0.00000 -0.01323 -0.01322 -3.13630 D42 3.13207 0.00003 0.00000 -0.00445 -0.00446 3.12761 D43 -1.02274 0.00010 0.00000 -0.00743 -0.00743 -1.03017 D44 1.04105 0.00000 0.00000 -0.00714 -0.00714 1.03391 D45 1.02708 0.00009 0.00000 -0.00568 -0.00568 1.02140 D46 -3.12773 0.00016 0.00000 -0.00866 -0.00866 -3.13638 D47 -1.06393 0.00007 0.00000 -0.00837 -0.00837 -1.07231 D48 -0.02767 0.00001 0.00000 0.01610 0.01611 -0.01156 D49 3.13598 -0.00001 0.00000 0.01427 0.01427 -3.13293 D50 2.05570 0.00014 0.00000 0.01699 0.01699 2.07269 D51 -1.06384 0.00012 0.00000 0.01515 0.01515 -1.04869 D52 -2.12230 0.00011 0.00000 0.01654 0.01654 -2.10577 D53 1.04135 0.00009 0.00000 0.01470 0.01470 1.05605 D54 0.99845 -0.00020 0.00000 0.00130 0.00130 0.99975 D55 3.09590 -0.00026 0.00000 0.00033 0.00033 3.09622 D56 -1.09186 -0.00038 0.00000 -0.00191 -0.00191 -1.09377 D57 -1.13980 0.00036 0.00000 0.00802 0.00802 -1.13178 D58 0.95765 0.00030 0.00000 0.00704 0.00704 0.96469 D59 3.05308 0.00018 0.00000 0.00480 0.00480 3.05788 D60 3.07725 0.00012 0.00000 0.00557 0.00557 3.08282 D61 -1.10848 0.00006 0.00000 0.00460 0.00459 -1.10389 D62 0.98694 -0.00007 0.00000 0.00236 0.00235 0.98930 D63 2.35729 0.00005 0.00000 0.01489 0.01489 2.37218 D64 -0.80915 0.00015 0.00000 0.02194 0.02194 -0.78721 D65 -1.77988 0.00010 0.00000 0.01209 0.01209 -1.76779 D66 1.33686 0.00019 0.00000 0.01914 0.01914 1.35600 D67 0.29621 0.00010 0.00000 0.01377 0.01377 0.30998 D68 -2.87023 0.00019 0.00000 0.02082 0.02082 -2.84941 D69 -0.01258 -0.00001 0.00000 -0.00032 -0.00032 -0.01289 D70 -3.13605 -0.00003 0.00000 -0.00188 -0.00188 -3.13793 D71 3.09954 0.00004 0.00000 0.00235 0.00235 3.10189 D72 -0.02393 0.00002 0.00000 0.00079 0.00079 -0.02314 D73 2.86340 0.00001 0.00000 0.00107 0.00107 2.86447 D74 -0.28177 0.00002 0.00000 0.00206 0.00206 -0.27971 D75 -0.29723 0.00003 0.00000 0.00272 0.00272 -0.29451 D76 2.84078 0.00005 0.00000 0.00372 0.00372 2.84450 D77 3.12547 0.00003 0.00000 0.00134 0.00134 3.12681 D78 -0.03851 0.00007 0.00000 0.00344 0.00344 -0.03506 D79 -0.01258 0.00001 0.00000 0.00036 0.00036 -0.01222 D80 3.10664 0.00005 0.00000 0.00246 0.00246 3.10910 D81 -3.12851 -0.00003 0.00000 -0.00154 -0.00154 -3.13005 D82 0.00633 -0.00004 0.00000 -0.00216 -0.00216 0.00416 D83 0.00959 -0.00001 0.00000 -0.00058 -0.00058 0.00901 D84 -3.13876 -0.00003 0.00000 -0.00120 -0.00120 -3.13996 D85 0.00632 0.00001 0.00000 0.00027 0.00027 0.00659 D86 3.13751 0.00002 0.00000 0.00090 0.00090 3.13842 D87 -3.11312 -0.00004 0.00000 -0.00184 -0.00184 -3.11496 D88 0.01807 -0.00003 0.00000 -0.00120 -0.00120 0.01687 D89 3.14154 -0.00001 0.00000 -0.00056 -0.00056 3.14098 D90 0.00307 -0.00001 0.00000 -0.00069 -0.00069 0.00238 D91 0.01026 -0.00002 0.00000 -0.00116 -0.00116 0.00910 D92 -3.12821 -0.00003 0.00000 -0.00129 -0.00130 -3.12950 D93 3.13871 0.00001 0.00000 0.00034 0.00034 3.13905 D94 -0.00064 0.00003 0.00000 0.00128 0.00128 0.00064 D95 -0.00602 0.00001 0.00000 0.00048 0.00048 -0.00554 D96 3.13783 0.00003 0.00000 0.00141 0.00141 3.13924 D97 -0.00040 0.00000 0.00000 0.00016 0.00016 -0.00024 D98 -3.13516 0.00002 0.00000 0.00077 0.00077 -3.13440 D99 3.13893 -0.00002 0.00000 -0.00077 -0.00077 3.13816 D100 0.00416 -0.00000 0.00000 -0.00016 -0.00016 0.00400 D101 -3.12235 -0.00003 0.00000 -0.00163 -0.00163 -3.12398 D102 0.01142 0.00007 0.00000 0.00252 0.00252 0.01395 D103 -0.00162 -0.00000 0.00000 0.00012 0.00012 -0.00151 D104 3.13215 0.00009 0.00000 0.00427 0.00427 3.13642 D105 -0.01664 0.00005 0.00000 0.00262 0.00262 -0.01403 D106 3.12095 0.00003 0.00000 0.00158 0.00158 3.12253 D107 -3.13681 0.00002 0.00000 0.00080 0.00080 -3.13602 D108 0.00078 -0.00000 0.00000 -0.00024 -0.00024 0.00054 D109 -3.14034 -0.00001 0.00000 -0.00049 -0.00049 -3.14083 D110 0.00138 0.00000 0.00000 0.00004 0.00004 0.00142 D111 0.00917 -0.00011 0.00000 -0.00470 -0.00469 0.00447 D112 -3.13230 -0.00009 0.00000 -0.00417 -0.00417 -3.13647 D113 3.14153 0.00001 0.00000 0.00044 0.00045 -3.14121 D114 -0.00173 0.00002 0.00000 0.00092 0.00092 -0.00081 D115 -0.00019 -0.00000 0.00000 -0.00008 -0.00008 -0.00027 D116 3.13974 0.00001 0.00000 0.00039 0.00039 3.14012 D117 -0.00068 -0.00000 0.00000 -0.00004 -0.00004 -0.00072 D118 -3.14108 -0.00001 0.00000 -0.00034 -0.00034 -3.14142 D119 -3.14057 -0.00001 0.00000 -0.00052 -0.00052 -3.14109 D120 0.00221 -0.00002 0.00000 -0.00083 -0.00082 0.00139 D121 3.13804 -0.00002 0.00000 -0.00082 -0.00082 3.13722 D122 0.00038 0.00000 0.00000 0.00020 0.00020 0.00058 D123 -0.00471 -0.00001 0.00000 -0.00052 -0.00052 -0.00523 D124 3.14081 0.00001 0.00000 0.00050 0.00050 3.14131 Item Value Threshold Converged? Maximum Force 0.002608 0.000002 NO RMS Force 0.000389 0.000001 NO Maximum Displacement 0.123790 0.000006 NO RMS Displacement 0.031798 0.000004 NO Predicted change in Energy=-1.238338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974649 7.941992 6.673407 2 9 0 -2.001724 10.834908 2.814993 3 9 0 2.361268 9.388100 -0.053754 4 8 0 1.065413 8.409007 4.453850 5 7 0 1.110248 11.169052 5.106849 6 7 0 2.090098 10.894650 5.992209 7 7 0 2.737721 12.537238 4.582439 8 7 0 -0.488844 7.381565 6.481787 9 7 0 3.779856 4.267799 11.982547 10 6 0 3.040751 11.739919 5.638051 11 6 0 1.515995 12.145755 4.273988 12 6 0 -0.118963 10.414533 5.115399 13 6 0 -0.067150 9.181988 4.172286 14 6 0 -1.362196 8.326695 4.363999 15 6 0 -1.365814 7.106034 3.437030 16 6 0 -1.478255 7.874642 5.792314 17 6 0 -2.189206 7.258933 8.035050 18 6 0 -0.865356 7.032199 7.759766 19 6 0 2.993031 4.739687 11.269432 20 6 0 0.126755 6.453881 8.675682 21 6 0 -0.108471 6.389606 10.056235 22 6 0 0.825505 5.826817 10.909264 23 6 0 2.026024 5.320775 10.391910 24 6 0 2.276544 5.389248 9.015525 25 6 0 1.333365 5.951132 8.170417 26 6 0 0.054257 9.650811 2.727170 27 6 0 1.166996 9.297358 1.963509 28 6 0 1.281975 9.744170 0.656096 29 6 0 0.320960 10.545599 0.059680 30 6 0 -0.792952 10.906889 0.809501 31 6 0 -0.905601 10.458109 2.114754 32 1 0 3.984125 11.786068 6.165331 33 1 0 0.895276 12.535015 3.478786 34 1 0 0.916261 8.002470 5.326653 35 1 0 -2.225047 8.957462 4.131380 36 1 0 -2.737598 7.043419 8.940803 37 1 0 -1.022431 6.799933 10.473597 38 1 0 0.637704 5.783309 11.976758 39 1 0 3.206972 4.999255 8.616603 40 1 0 1.521668 5.999437 7.103711 41 1 0 1.938117 8.676094 2.401579 42 1 0 0.446747 10.876479 -0.965107 43 1 0 -1.576831 11.531746 0.395777 44 1 0 -0.945483 11.071042 4.837120 45 1 0 -0.268008 10.083427 6.144894 46 1 0 -0.477263 6.496662 3.616589 47 1 0 -2.253610 6.493601 3.614304 48 1 0 -1.367540 7.418500 2.389804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919645 0.000000 3 F 8.707349 5.418364 0.000000 4 O 4.633210 4.240068 4.791279 0.000000 5 N 5.436396 3.879257 5.600774 2.836594 0.000000 6 N 5.902023 5.180856 6.236737 3.097571 1.348800 7 N 7.623622 5.337053 5.617212 4.455945 2.189888 8 N 2.555391 5.259255 7.406930 2.753884 4.335044 9 N 9.343981 12.672712 13.156839 9.011053 10.100955 10 C 7.188967 5.849381 6.195918 4.049601 2.082043 11 C 6.602630 4.027572 5.200817 3.768111 1.346195 12 C 4.086049 3.002228 5.824539 2.421266 1.442335 13 C 4.030725 2.883915 4.878433 1.399813 2.491605 14 C 2.842774 3.016546 5.874292 2.430665 3.839766 15 C 3.709625 3.833512 5.593258 2.939817 5.042549 16 C 1.737830 4.231032 7.156047 2.923573 4.245392 17 C 1.713931 6.330224 9.522022 4.973953 5.894895 18 C 2.541065 6.340560 8.775674 4.068482 5.296652 19 C 8.184827 11.557544 12.256484 7.976952 9.102693 20 C 3.980237 7.620466 9.476589 4.746310 5.994720 21 C 4.697701 8.705211 10.830626 6.069819 6.987474 22 C 6.071047 9.929321 11.628803 6.956840 7.892311 23 C 6.760530 10.199906 11.214608 6.761694 7.935543 24 C 6.291028 9.295449 9.912104 5.603093 7.074187 25 C 4.976298 7.978386 8.972532 4.463834 6.054908 26 C 5.259955 2.374207 3.622824 2.354982 3.013810 27 C 6.416649 3.623517 2.346032 2.645995 3.658832 28 C 7.587802 4.078386 1.339979 4.031439 4.676429 29 C 7.834615 3.615289 2.348516 4.942465 5.146415 30 C 6.923569 2.342714 3.605695 4.793142 4.707239 31 C 5.602957 1.354179 4.064453 3.681723 3.677190 32 H 7.966153 6.925306 6.860097 4.780438 3.124141 33 H 6.802778 3.423974 4.952883 4.243070 2.136039 34 H 4.117837 4.779726 5.740801 0.974322 3.180124 35 H 2.838130 2.303812 6.223752 3.351405 4.119086 36 H 2.450451 7.241715 10.601793 6.038250 6.820994 37 H 4.422318 8.711731 11.356635 6.571573 7.241513 38 H 6.770120 10.789957 12.676688 7.979434 8.742149 39 H 7.116751 9.738790 9.754603 5.791476 7.401420 40 H 4.916863 7.361329 7.963496 3.610534 5.557125 41 H 6.551541 4.511512 2.591268 2.246056 3.770769 42 H 8.869276 4.503987 2.590603 5.986340 6.115103 43 H 7.365383 2.553179 4.506209 5.762023 5.435637 44 H 4.156972 2.293557 6.139018 3.358128 2.075666 45 H 3.491558 3.828672 6.769033 2.727879 2.038555 46 H 4.203576 4.667646 5.467091 2.595751 5.154833 47 H 3.460613 4.421457 6.567333 3.922949 5.950048 48 H 4.605008 3.500688 4.873839 3.340756 5.252467 6 7 8 9 10 6 N 0.000000 7 N 2.259416 0.000000 8 N 4.385476 6.371752 0.000000 9 N 9.091457 11.145908 7.627299 0.000000 10 C 1.320473 1.357152 5.671436 9.830131 0.000000 11 C 2.201622 1.319475 5.620611 11.252073 2.085725 12 C 2.424717 3.598689 3.347048 10.007040 3.466064 13 C 3.301370 4.392406 2.958571 9.997443 4.283751 14 C 4.600412 5.880962 2.478112 10.047766 5.714827 15 C 5.729387 6.902821 3.180494 10.371083 6.762781 16 C 4.679055 6.401411 1.302856 8.886846 5.948578 17 C 5.975289 8.003477 2.306273 7.756243 7.292276 18 C 5.174697 7.306369 1.377333 6.859430 6.474718 19 C 8.157692 10.275352 6.482632 1.162026 8.984318 20 C 5.547628 7.783253 2.460231 5.390682 6.757276 21 C 6.453328 8.709572 3.728987 4.830303 7.619961 22 C 7.173532 9.418866 4.873121 3.508655 8.225435 23 C 7.101378 9.291599 5.085320 2.591295 8.051972 24 C 6.283682 8.423698 4.246943 3.510102 7.233420 25 C 5.454870 7.630373 2.866715 4.832314 6.545082 26 C 4.043793 4.355969 4.420587 11.336618 4.664413 27 C 4.431014 4.452280 5.179470 11.511065 4.793675 28 C 5.518222 5.033547 6.531186 12.826478 5.647671 29 C 6.200530 5.501155 7.204884 13.911487 6.319959 30 C 5.930648 5.418371 6.685448 13.777701 6.221423 31 C 4.919292 4.866831 5.358152 12.555747 5.443377 32 H 2.100461 2.150192 6.285479 9.508212 1.081716 33 H 3.230432 2.147710 6.123060 12.205802 3.146055 34 H 3.191483 4.943248 1.922024 8.151617 4.310331 35 H 5.082899 6.135742 3.319980 10.940412 6.143351 36 H 6.843452 8.896994 3.349328 7.709311 8.145833 37 H 6.821832 9.042188 4.069098 5.634766 8.018442 38 H 8.003130 10.232379 5.832516 3.488541 9.024137 39 H 6.549087 8.562469 4.887934 3.491819 7.371293 40 H 5.051897 7.111852 2.517781 5.648099 6.116282 41 H 4.223472 4.505991 4.920777 10.706074 4.591033 42 H 7.148788 6.227515 8.279250 14.913953 7.146753 43 H 6.721034 6.095450 7.446290 14.687146 6.989051 44 H 3.252705 3.972478 4.065180 10.939381 4.120551 45 H 2.498411 4.182925 2.731726 9.180682 3.734801 46 H 5.619361 6.910684 2.998758 9.647805 6.629818 47 H 6.625062 7.897861 3.482145 10.553880 7.723319 48 H 6.084094 6.918258 4.185427 11.333284 6.975586 11 12 13 14 15 11 C 0.000000 12 C 2.525508 0.000000 13 C 3.361638 1.552841 0.000000 14 C 4.783023 2.543482 1.563785 0.000000 15 C 5.865502 3.913787 2.556700 1.532743 0.000000 16 C 5.432611 2.959213 2.514928 1.502632 2.480074 17 C 7.194105 4.771591 4.808555 3.911607 4.673665 18 C 6.630983 4.357747 4.257785 3.667942 4.352236 19 C 10.294062 8.930873 8.914495 8.917377 9.270687 20 C 7.328188 5.331300 5.268846 4.931026 5.486032 21 C 8.319047 6.372756 6.513061 6.142124 6.775549 22 C 9.188724 7.450371 7.578976 7.340021 7.891296 23 C 9.179840 7.641264 7.614070 7.539980 7.941163 24 C 8.289210 6.797273 6.582912 6.595886 6.879951 25 C 7.320442 5.600387 5.327750 5.234325 5.569948 26 C 3.279340 2.513347 1.524105 2.537486 2.999399 27 C 3.684221 3.582762 2.532810 3.619580 3.659002 28 C 4.348738 4.722012 3.807858 4.769636 4.658770 29 C 4.663582 5.076515 4.350126 5.126764 5.107083 30 C 4.343811 4.386049 3.848428 4.428984 4.656026 31 C 3.657126 3.102349 2.562211 3.132174 3.632715 32 H 3.130211 4.451830 5.212129 6.617795 7.613685 33 H 1.081278 2.864198 3.556684 4.856928 5.881166 34 H 4.316782 2.633319 1.921177 2.494632 3.095503 35 H 4.917414 2.743528 2.169933 1.093842 2.155966 36 H 8.118255 5.731961 5.868860 4.948299 5.672498 37 H 8.570682 6.526246 6.803916 6.306634 7.051588 38 H 10.029197 8.312583 8.541523 8.271790 8.870775 39 H 8.531716 7.255723 6.925827 7.073457 7.223356 40 H 6.766431 5.112546 4.609362 4.608559 4.796526 41 H 3.965180 3.823424 2.722578 3.855547 3.801737 42 H 5.495677 6.124212 5.433986 6.178434 6.072927 43 H 4.998310 5.064422 4.697076 5.105410 5.374074 44 H 2.744267 1.091594 2.186778 2.815836 4.225899 45 H 3.306986 1.091653 2.178099 2.730374 4.171640 46 H 6.026401 4.210051 2.772719 2.165814 1.092290 47 H 6.825830 4.709959 3.509896 2.171841 1.093015 48 H 5.849091 4.238399 2.824562 2.173084 1.092850 16 17 18 19 20 16 C 0.000000 17 C 2.431956 0.000000 18 C 2.226257 1.371046 0.000000 19 C 7.734285 6.607829 5.697413 0.000000 20 C 3.592831 2.534205 1.468891 4.228656 0.000000 21 C 4.718333 3.028263 2.501914 3.716637 1.401923 22 C 5.973615 4.404605 3.772439 2.451477 2.422880 23 C 6.321273 5.203788 4.268165 1.429269 2.799391 24 C 5.537580 4.939633 3.761350 2.452627 2.422917 25 C 4.154572 3.759943 2.484293 3.718330 1.401412 26 C 3.859855 6.239215 5.747159 10.282304 6.753549 27 C 4.866336 7.230690 6.546602 10.521738 7.363473 28 C 6.123296 8.524932 7.901136 11.858139 8.744959 29 C 6.575278 8.983854 8.546499 12.903763 9.540197 30 C 5.873039 8.213748 7.957678 12.719206 9.085810 31 C 4.530639 6.850714 6.603381 11.476402 7.755346 32 H 6.728744 7.880407 6.975597 8.757031 7.043677 33 H 5.718842 7.623032 7.190800 11.218818 8.036078 34 H 2.442721 4.187145 3.167904 7.090510 3.773253 35 H 2.118702 4.257337 4.326728 9.796415 5.696453 36 H 3.491398 1.080541 2.213654 6.600742 2.936386 37 H 4.824644 2.741999 2.728278 4.582783 2.161684 38 H 6.862821 5.070103 4.647789 2.671521 3.407028 39 H 6.180276 5.879038 4.631510 2.674069 3.406928 40 H 3.773022 4.027940 2.682329 4.594030 2.150207 41 H 4.879653 7.125948 6.266739 9.759455 6.898089 42 H 7.640641 10.051752 9.624111 13.922202 10.611625 43 H 6.519719 8.774419 8.659125 13.610733 9.861224 44 H 3.378345 5.128916 4.986033 9.847465 6.099379 45 H 2.543176 3.904031 3.503517 8.090168 4.442335 46 H 2.763077 4.799438 4.195633 8.584632 5.095203 47 H 2.692986 4.486967 4.404791 9.444809 5.593323 48 H 3.434734 5.706961 5.407209 10.248825 6.532662 21 22 23 24 25 21 C 0.000000 22 C 1.384449 0.000000 23 C 2.410632 1.401777 0.000000 24 C 2.787847 2.425537 1.400673 0.000000 25 C 2.414013 2.788307 2.410842 1.385463 0.000000 26 C 8.023537 9.064459 9.021382 7.914726 6.704676 27 C 8.693334 9.601448 9.358905 8.138510 7.053412 28 C 10.077156 10.985512 10.719427 9.478110 8.417530 29 C 10.834565 11.842083 11.703034 10.517576 9.376468 30 C 10.313896 11.420672 11.444381 10.353984 9.124902 31 C 8.958530 10.089054 10.173394 9.134552 7.873809 32 H 7.810908 8.245876 7.968573 7.208241 6.715160 33 H 9.057395 10.010834 10.055603 9.144691 8.096348 34 H 5.101015 5.992265 5.837798 4.720918 3.531141 35 H 6.795416 8.065142 8.395912 7.539983 6.165560 36 H 2.929841 4.248607 5.269280 5.280482 4.284778 37 H 1.085303 2.133454 3.389344 3.872885 3.402186 38 H 2.147739 1.084761 2.157108 3.407343 3.873027 39 H 3.872696 3.407717 2.156323 1.084864 2.148385 40 H 3.395141 3.872554 3.395175 2.144108 1.084276 41 H 8.246837 9.040851 8.666677 7.393387 6.408638 42 H 11.912610 12.909037 12.741342 11.535635 10.416474 43 H 11.041836 12.200444 12.307697 11.264050 10.002875 44 H 7.060849 8.216399 8.529426 7.753921 6.520543 45 H 5.382226 6.481800 6.781046 6.062226 4.872679 46 H 6.451086 7.438347 7.318069 6.161033 4.930855 47 H 6.790501 7.946193 8.101032 7.135480 5.823987 48 H 7.836967 8.940028 8.941501 7.829265 6.547026 26 27 28 29 30 26 C 0.000000 27 C 1.395097 0.000000 28 C 2.409431 1.386431 0.000000 29 C 2.826177 2.428671 1.386200 0.000000 30 C 2.443961 2.786346 2.383438 1.390526 0.000000 31 C 1.395747 2.380310 2.724497 2.394876 1.384838 32 H 5.641289 5.637836 6.467042 7.227483 7.230376 33 H 3.096914 3.585013 3.988225 3.997237 3.553307 34 H 3.196466 3.612526 4.998137 5.879022 5.635754 35 H 2.765460 4.039945 4.999572 5.057972 4.109263 36 H 7.293983 8.307150 9.596218 10.024689 9.210109 37 H 8.324296 9.135225 10.505340 11.148291 10.503071 38 H 10.042553 10.625152 12.010866 12.837308 12.369538 39 H 8.140148 8.179172 9.465174 10.597732 10.575934 40 H 5.885570 6.117496 7.460042 8.469218 8.310092 41 H 2.145929 1.082821 2.148958 3.405104 3.869095 42 H 3.910143 3.404287 2.146632 1.084201 2.164951 43 H 3.410829 3.870253 3.381711 2.164962 1.084472 44 H 2.732842 3.983236 4.919667 4.970302 4.033848 45 H 3.460036 4.490114 5.713532 6.131094 5.424027 46 H 3.319976 3.644196 4.733471 5.448179 5.237318 47 H 4.010141 4.720882 5.640705 5.973478 5.429323 48 H 2.668058 3.183663 3.928666 4.249618 3.872514 31 32 33 34 35 31 C 0.000000 32 H 6.486916 0.000000 33 H 3.068759 4.161662 0.000000 34 H 4.434596 4.942751 4.894796 0.000000 35 H 2.838955 7.119817 4.791784 3.494067 0.000000 36 H 7.849285 8.682023 8.555059 5.228053 5.201616 37 H 9.125030 8.275767 9.246414 5.629889 6.806242 38 H 11.022462 9.000241 10.856676 7.016136 8.934234 39 H 9.433260 7.257654 9.408974 5.009035 8.080313 40 H 7.117660 6.358408 7.499749 2.745285 5.623392 41 H 3.368172 5.293762 4.139948 3.170808 4.517003 42 H 3.389605 8.011463 4.764462 6.933009 6.065913 43 H 2.134977 8.017273 4.077108 6.556282 4.582778 44 H 2.790799 5.155234 2.716005 3.622412 2.569548 45 H 4.097431 4.580397 3.804162 2.530295 3.025234 46 H 4.258174 7.374137 6.193914 2.670896 3.061911 47 H 4.447820 8.568972 6.814142 3.906008 2.517696 48 H 3.086788 7.872139 5.699557 3.765880 2.477259 36 37 38 39 40 36 H 0.000000 37 H 2.313124 0.000000 38 H 4.711429 2.459484 0.000000 39 H 6.294571 4.957692 4.301921 0.000000 40 H 4.754592 4.297600 4.957287 2.475774 0.000000 41 H 8.203011 8.800131 10.086790 7.331826 5.426598 42 H 11.088708 12.231953 13.909303 11.574531 9.489300 43 H 9.721621 11.147191 13.117462 11.538639 9.230575 44 H 6.022760 7.072352 9.024468 8.270064 6.078276 45 H 4.812238 5.485268 7.302189 6.635785 4.560838 46 H 5.809932 6.885329 8.464305 6.388737 4.050059 47 H 5.376628 6.975639 8.876646 7.554735 5.164579 48 H 6.703233 8.114767 9.929982 8.096415 5.708080 41 42 43 44 45 41 H 0.000000 42 H 4.289575 0.000000 43 H 4.953065 2.525124 0.000000 44 H 4.470211 5.970092 4.509588 0.000000 45 H 4.567273 7.189709 6.071490 1.773309 0.000000 46 H 3.472785 6.405352 6.077397 4.757508 4.393291 47 H 4.878990 6.890033 6.016631 4.915225 4.820098 48 H 3.536813 5.148270 4.575886 4.416849 4.734080 46 47 48 46 H 0.000000 47 H 1.776350 0.000000 48 H 1.774086 1.771993 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313980 0.0727823 0.0657202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.4719836381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.021583 -0.009193 0.012262 Rot= 1.000000 0.000380 0.000251 -0.000393 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2278 253. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74183851 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000475406 -0.000241260 -0.000288072 2 9 -0.000065887 -0.000336940 -0.000079798 3 9 0.000437090 -0.000160193 -0.000239595 4 8 0.001392396 0.001316645 -0.001721962 5 7 0.001602743 0.000334114 0.000658246 6 7 -0.000270414 -0.000747723 0.000720944 7 7 0.000391883 0.000797528 -0.000415799 8 7 -0.000554259 -0.000593401 0.000619415 9 7 -0.000059519 -0.000092486 0.000067804 10 6 -0.001478342 -0.000090215 -0.000895485 11 6 0.000018317 -0.000200022 0.000300127 12 6 -0.000181235 -0.000097133 -0.000251891 13 6 -0.000112385 0.000134050 0.000134840 14 6 0.000324185 0.000013112 -0.000305246 15 6 -0.000155049 -0.000003623 -0.000043656 16 6 -0.001359650 0.000671285 0.000072322 17 6 0.000279882 0.000010287 -0.000091447 18 6 0.000090098 -0.000156135 0.000476821 19 6 0.000213425 0.000138553 -0.000073878 20 6 0.000144767 -0.000077280 0.000005542 21 6 -0.000077191 0.000055830 -0.000181828 22 6 0.000243432 -0.000133336 0.000061213 23 6 -0.000301877 0.000038395 -0.000022551 24 6 0.000199193 -0.000129794 0.000161813 25 6 -0.000295357 0.000172034 0.000041343 26 6 -0.000026907 -0.000254190 0.000158621 27 6 -0.000082588 -0.000132037 0.000066032 28 6 -0.000665469 0.000246802 0.000477407 29 6 0.000264636 -0.000089294 -0.000176467 30 6 -0.000067234 -0.000011095 0.000080180 31 6 -0.000195483 -0.000018666 0.000100432 32 1 -0.000135379 -0.000038383 -0.000055140 33 1 0.000171111 0.000137968 0.000027295 34 1 -0.000363420 -0.000691673 0.000895532 35 1 -0.000084310 0.000104737 -0.000111326 36 1 -0.000005272 0.000035824 -0.000066283 37 1 0.000015152 -0.000028262 -0.000008712 38 1 0.000003705 0.000002729 -0.000047585 39 1 -0.000057392 0.000024001 0.000019550 40 1 0.000066615 -0.000070511 0.000034615 41 1 0.000053130 -0.000015522 0.000027113 42 1 -0.000063499 0.000023862 0.000032285 43 1 0.000022513 0.000004337 -0.000030670 44 1 0.000232688 0.000173658 -0.000011329 45 1 0.000115316 0.000011518 -0.000138890 46 1 -0.000033790 0.000000212 -0.000014545 47 1 -0.000054529 -0.000062367 -0.000009597 48 1 -0.000011247 0.000024059 0.000042260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721962 RMS 0.000400162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442649 RMS 0.000321029 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= -6.34D-05 DEPred=-1.24D-04 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0855D-01 Trust test= 5.12D-01 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00251 0.00333 0.00515 0.00747 Eigenvalues --- 0.01101 0.01176 0.01286 0.01362 0.01491 Eigenvalues --- 0.01694 0.01704 0.01721 0.01724 0.01802 Eigenvalues --- 0.02008 0.02076 0.02081 0.02141 0.02149 Eigenvalues --- 0.02170 0.02183 0.02183 0.02187 0.02212 Eigenvalues --- 0.02213 0.02219 0.02230 0.02240 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02471 0.02523 0.02557 0.04197 0.04376 Eigenvalues --- 0.04663 0.05157 0.05397 0.05586 0.05630 Eigenvalues --- 0.05833 0.06459 0.07240 0.09554 0.12743 Eigenvalues --- 0.15426 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16406 Eigenvalues --- 0.17272 0.17596 0.18466 0.21986 0.22093 Eigenvalues --- 0.22373 0.22865 0.23427 0.23528 0.23671 Eigenvalues --- 0.23810 0.24524 0.24543 0.24724 0.24990 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26116 0.27394 0.29160 0.29260 Eigenvalues --- 0.30662 0.31295 0.33210 0.33832 0.34397 Eigenvalues --- 0.34486 0.34510 0.34542 0.34572 0.34768 Eigenvalues --- 0.35332 0.35419 0.35426 0.35453 0.35482 Eigenvalues --- 0.35504 0.35655 0.35816 0.35853 0.35927 Eigenvalues --- 0.36055 0.38974 0.41025 0.41710 0.42445 Eigenvalues --- 0.42968 0.43173 0.45166 0.45503 0.45759 Eigenvalues --- 0.46741 0.46758 0.47006 0.47044 0.47618 Eigenvalues --- 0.47802 0.48131 0.48238 0.49056 0.52008 Eigenvalues --- 0.52503 0.53955 0.54465 0.56839 0.59239 Eigenvalues --- 0.62235 0.64085 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.63329044D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91513 0.08487 Iteration 1 RMS(Cart)= 0.03371423 RMS(Int)= 0.00021920 Iteration 2 RMS(Cart)= 0.00038435 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28402 -0.00052 0.00007 -0.00151 -0.00145 3.28258 R2 3.23886 0.00013 0.00011 -0.00056 -0.00045 3.23841 R3 2.55903 -0.00008 0.00012 -0.00097 -0.00085 2.55818 R4 2.53219 0.00052 -0.00027 0.00248 0.00221 2.53440 R5 2.64526 0.00032 -0.00025 0.00219 0.00194 2.64720 R6 1.84120 0.00115 -0.00013 0.00234 0.00221 1.84341 R7 2.54886 -0.00072 -0.00014 0.00012 -0.00002 2.54884 R8 2.54394 0.00017 0.00026 -0.00162 -0.00136 2.54258 R9 2.72562 0.00036 -0.00029 0.00261 0.00232 2.72794 R10 2.49533 -0.00002 -0.00003 0.00017 0.00014 2.49547 R11 2.56465 0.00003 -0.00004 0.00032 0.00027 2.56492 R12 2.49345 -0.00052 -0.00036 0.00197 0.00161 2.49505 R13 2.46204 0.00066 -0.00005 0.00106 0.00101 2.46305 R14 2.60278 0.00016 -0.00005 0.00058 0.00053 2.60331 R15 2.19591 0.00004 -0.00005 0.00035 0.00030 2.19621 R16 2.04415 -0.00015 -0.00006 0.00014 0.00008 2.04423 R17 2.04332 -0.00007 0.00002 -0.00030 -0.00027 2.04305 R18 2.93444 0.00016 0.00001 0.00031 0.00032 2.93476 R19 2.06281 -0.00007 0.00009 -0.00078 -0.00069 2.06212 R20 2.06292 -0.00015 0.00005 -0.00062 -0.00057 2.06235 R21 2.95513 0.00102 0.00015 0.00151 0.00166 2.95679 R22 2.88014 -0.00065 -0.00011 -0.00065 -0.00076 2.87938 R23 2.89646 0.00005 -0.00000 0.00013 0.00012 2.89659 R24 2.83956 0.00093 0.00003 0.00175 0.00178 2.84134 R25 2.06706 0.00015 0.00008 -0.00024 -0.00016 2.06690 R26 2.06413 -0.00003 -0.00003 0.00013 0.00010 2.06423 R27 2.06550 0.00008 0.00005 -0.00018 -0.00013 2.06537 R28 2.06519 -0.00003 -0.00001 -0.00002 -0.00003 2.06516 R29 2.59090 -0.00028 -0.00002 -0.00026 -0.00028 2.59062 R30 2.04193 -0.00006 -0.00003 0.00013 0.00010 2.04202 R31 2.77580 0.00014 0.00001 0.00020 0.00021 2.77601 R32 2.70093 0.00008 0.00010 -0.00055 -0.00045 2.70047 R33 2.64925 -0.00008 -0.00012 0.00070 0.00059 2.64984 R34 2.64828 -0.00012 -0.00014 0.00079 0.00065 2.64894 R35 2.61623 0.00015 0.00001 0.00014 0.00015 2.61638 R36 2.05092 -0.00003 0.00003 -0.00029 -0.00026 2.05067 R37 2.64897 -0.00020 -0.00011 0.00047 0.00036 2.64933 R38 2.04990 -0.00005 0.00001 -0.00013 -0.00013 2.04977 R39 2.64689 -0.00013 -0.00009 0.00045 0.00036 2.64725 R40 2.61815 0.00017 0.00002 0.00010 0.00012 2.61826 R41 2.05010 -0.00007 -0.00000 -0.00009 -0.00010 2.05000 R42 2.04898 -0.00003 0.00000 -0.00006 -0.00006 2.04893 R43 2.63635 -0.00024 -0.00007 0.00012 0.00005 2.63640 R44 2.63758 -0.00008 -0.00001 -0.00002 -0.00004 2.63754 R45 2.61997 -0.00015 0.00001 -0.00030 -0.00029 2.61969 R46 2.04624 0.00006 0.00001 0.00005 0.00005 2.04629 R47 2.61954 -0.00006 0.00001 -0.00015 -0.00014 2.61939 R48 2.62771 0.00013 0.00001 0.00011 0.00013 2.62784 R49 2.04884 -0.00003 -0.00001 0.00002 0.00001 2.04885 R50 2.61696 0.00002 -0.00003 0.00024 0.00021 2.61717 R51 2.04936 -0.00000 0.00001 -0.00006 -0.00005 2.04930 A1 1.56354 0.00036 -0.00004 0.00118 0.00113 1.56468 A2 1.86162 -0.00012 0.00037 -0.00307 -0.00270 1.85892 A3 1.91214 0.00061 0.00015 0.00056 0.00071 1.91284 A4 2.10459 -0.00022 -0.00036 0.00202 0.00166 2.10624 A5 2.26539 -0.00039 0.00021 -0.00244 -0.00223 2.26316 A6 1.78925 -0.00108 -0.00043 -0.00006 -0.00049 1.78876 A7 1.78673 -0.00093 -0.00028 -0.00059 -0.00087 1.78586 A8 1.95997 0.00056 0.00016 0.00061 0.00077 1.96074 A9 2.00858 0.00121 0.00050 0.00006 0.00055 2.00913 A10 2.12285 -0.00064 -0.00024 -0.00021 -0.00045 2.12240 A11 2.15173 -0.00057 -0.00025 0.00014 -0.00011 2.15162 A12 1.92806 0.00020 0.00007 0.00003 0.00010 1.92816 A13 2.14499 0.00011 0.00007 0.00007 0.00014 2.14514 A14 2.21011 -0.00031 -0.00015 -0.00013 -0.00028 2.20983 A15 1.96404 0.00060 0.00015 0.00075 0.00090 1.96494 A16 1.90621 -0.00033 0.00021 -0.00214 -0.00194 1.90427 A17 1.85523 -0.00024 -0.00033 0.00054 0.00021 1.85544 A18 1.92602 0.00009 -0.00011 0.00235 0.00224 1.92827 A19 1.91407 -0.00027 -0.00006 -0.00105 -0.00112 1.91296 A20 1.89595 0.00013 0.00015 -0.00059 -0.00044 1.89551 A21 1.92105 -0.00048 0.00013 -0.00119 -0.00106 1.91999 A22 1.92129 0.00116 0.00036 0.00456 0.00492 1.92620 A23 1.87144 -0.00043 -0.00036 -0.00095 -0.00130 1.87014 A24 1.90925 -0.00008 0.00021 -0.00065 -0.00044 1.90881 A25 1.91173 0.00077 -0.00003 0.00139 0.00136 1.91309 A26 1.92885 -0.00095 -0.00031 -0.00318 -0.00349 1.92536 A27 1.94270 -0.00027 -0.00005 0.00150 0.00144 1.94413 A28 1.92307 0.00144 0.00050 0.00525 0.00575 1.92882 A29 1.88788 -0.00049 -0.00025 -0.00254 -0.00278 1.88510 A30 1.91251 -0.00057 -0.00005 0.00072 0.00065 1.91316 A31 1.90579 0.00026 -0.00003 -0.00236 -0.00239 1.90340 A32 1.89093 -0.00038 -0.00013 -0.00280 -0.00293 1.88801 A33 1.92086 0.00003 -0.00018 0.00141 0.00123 1.92209 A34 1.92843 0.00004 0.00019 -0.00114 -0.00095 1.92748 A35 1.93032 -0.00007 -0.00005 0.00005 -0.00001 1.93032 A36 1.89810 -0.00003 0.00006 -0.00047 -0.00041 1.89769 A37 1.89475 0.00001 -0.00010 0.00076 0.00066 1.89541 A38 1.89056 0.00000 0.00008 -0.00062 -0.00054 1.89002 A39 1.98261 -0.00062 -0.00007 -0.00109 -0.00117 1.98144 A40 2.13741 -0.00029 -0.00021 0.00056 0.00034 2.13775 A41 2.16305 0.00090 0.00026 0.00041 0.00066 2.16370 A42 1.92718 0.00012 0.00006 -0.00025 -0.00019 1.92699 A43 2.10930 -0.00011 0.00008 -0.00083 -0.00075 2.10855 A44 2.24640 -0.00002 -0.00014 0.00106 0.00092 2.24732 A45 1.99139 -0.00043 -0.00011 -0.00044 -0.00055 1.99084 A46 2.08725 0.00032 0.00004 0.00058 0.00062 2.08786 A47 2.20443 0.00011 0.00006 -0.00013 -0.00006 2.20437 A48 2.11620 -0.00009 0.00009 -0.00087 -0.00078 2.11542 A49 2.09204 0.00019 0.00002 0.00033 0.00036 2.09240 A50 2.07494 -0.00010 -0.00011 0.00053 0.00042 2.07537 A51 2.10854 0.00005 0.00006 -0.00030 -0.00023 2.10831 A52 2.09747 -0.00002 -0.00013 0.00087 0.00074 2.09821 A53 2.07700 -0.00003 0.00007 -0.00055 -0.00048 2.07651 A54 2.09106 0.00001 0.00012 -0.00082 -0.00070 2.09036 A55 2.10117 -0.00001 0.00013 -0.00090 -0.00078 2.10039 A56 2.09092 -0.00000 -0.00025 0.00173 0.00148 2.09240 A57 2.09394 0.00005 0.00010 -0.00056 -0.00046 2.09349 A58 2.09692 -0.00004 0.00015 -0.00116 -0.00100 2.09592 A59 2.09232 -0.00001 -0.00025 0.00171 0.00146 2.09378 A60 2.09148 -0.00000 0.00018 -0.00129 -0.00111 2.09037 A61 2.09112 0.00001 -0.00024 0.00173 0.00149 2.09261 A62 2.10058 -0.00000 0.00006 -0.00044 -0.00038 2.10020 A63 2.10797 0.00005 -0.00000 0.00017 0.00017 2.10814 A64 2.08087 0.00007 -0.00016 0.00142 0.00126 2.08213 A65 2.09432 -0.00012 0.00016 -0.00160 -0.00144 2.09289 A66 2.09974 -0.00016 -0.00016 0.00071 0.00055 2.10029 A67 2.14025 -0.00003 0.00005 -0.00037 -0.00033 2.13992 A68 2.04303 0.00020 0.00011 -0.00022 -0.00012 2.04291 A69 2.09519 -0.00011 -0.00000 -0.00036 -0.00036 2.09483 A70 2.08508 0.00006 -0.00012 0.00105 0.00093 2.08602 A71 2.10290 0.00005 0.00012 -0.00070 -0.00057 2.10233 A72 2.07227 -0.00012 0.00010 -0.00104 -0.00094 2.07133 A73 2.07614 -0.00000 -0.00001 0.00009 0.00007 2.07621 A74 2.13478 0.00012 -0.00009 0.00096 0.00086 2.13565 A75 2.06414 -0.00007 0.00008 -0.00070 -0.00062 2.06352 A76 2.09750 0.00011 -0.00016 0.00149 0.00133 2.09882 A77 2.12155 -0.00004 0.00008 -0.00079 -0.00071 2.12084 A78 2.08198 -0.00004 -0.00001 0.00003 0.00002 2.08200 A79 2.12119 -0.00002 0.00010 -0.00086 -0.00075 2.12043 A80 2.08002 0.00006 -0.00009 0.00082 0.00073 2.08075 A81 2.08369 -0.00006 0.00008 -0.00072 -0.00065 2.08305 A82 2.05223 0.00016 -0.00000 0.00045 0.00045 2.05268 A83 2.14725 -0.00011 -0.00008 0.00029 0.00021 2.14746 A84 3.14205 -0.00016 -0.00020 -0.00465 -0.00485 3.13719 A85 3.14082 0.00018 0.00032 0.00468 0.00500 3.14582 D1 -0.00241 0.00012 0.00014 0.00479 0.00493 0.00253 D2 3.12307 -0.00010 -0.00039 -0.00361 -0.00400 3.11907 D3 0.00848 -0.00008 -0.00009 -0.00330 -0.00339 0.00508 D4 -3.10875 -0.00004 0.00012 -0.00291 -0.00279 -3.11154 D5 1.21153 0.00016 -0.00256 0.02682 0.02426 1.23579 D6 -0.89437 -0.00018 -0.00313 0.02546 0.02233 -0.87204 D7 -2.99340 0.00056 -0.00274 0.02727 0.02453 -2.96887 D8 0.00466 -0.00002 0.00005 -0.00126 -0.00121 0.00345 D9 3.10122 0.00003 -0.00002 0.00168 0.00167 3.10289 D10 -0.00586 -0.00002 -0.00012 0.00079 0.00067 -0.00519 D11 -3.13977 0.00005 -0.00032 0.00408 0.00376 -3.13601 D12 -3.09699 -0.00009 -0.00003 -0.00266 -0.00269 -3.09968 D13 0.05229 -0.00001 -0.00023 0.00062 0.00040 0.05269 D14 -1.59341 0.00017 -0.00037 0.00700 0.00663 -1.58678 D15 2.54452 -0.00011 -0.00048 0.00501 0.00453 2.54906 D16 0.50205 0.00004 -0.00058 0.00649 0.00591 0.50797 D17 1.49294 0.00026 -0.00045 0.01073 0.01027 1.50321 D18 -0.65231 -0.00002 -0.00057 0.00874 0.00818 -0.64413 D19 -2.69478 0.00013 -0.00066 0.01022 0.00956 -2.68522 D20 -0.00214 0.00005 0.00004 0.00137 0.00141 -0.00072 D21 3.13235 0.00001 -0.00001 0.00036 0.00035 3.13270 D22 -0.00122 -0.00006 -0.00011 -0.00092 -0.00103 -0.00225 D23 -3.13557 -0.00002 -0.00006 0.00011 0.00005 -3.13552 D24 0.00418 0.00004 0.00013 0.00004 0.00018 0.00436 D25 3.13773 -0.00003 0.00034 -0.00339 -0.00305 3.13468 D26 -0.00443 -0.00012 -0.00016 -0.00488 -0.00503 -0.00946 D27 -3.12963 0.00012 0.00040 0.00366 0.00406 -3.12557 D28 0.01132 0.00005 0.00008 0.00227 0.00236 0.01367 D29 3.13756 0.00005 -0.00004 0.00285 0.00281 3.14037 D30 0.91223 -0.00059 -0.00337 0.00188 -0.00149 0.91074 D31 3.02536 0.00049 -0.00272 0.00636 0.00364 3.02900 D32 -1.14123 -0.00024 -0.00299 0.00291 -0.00009 -1.14131 D33 3.04633 -0.00053 -0.00308 0.00135 -0.00172 3.04461 D34 -1.12373 0.00055 -0.00243 0.00583 0.00341 -1.12032 D35 0.99287 -0.00018 -0.00270 0.00238 -0.00032 0.99255 D36 -1.14888 -0.00049 -0.00301 0.00143 -0.00157 -1.15045 D37 0.96424 0.00060 -0.00235 0.00591 0.00356 0.96780 D38 3.08085 -0.00014 -0.00263 0.00246 -0.00017 3.08068 D39 -1.04259 0.00017 0.00089 0.01697 0.01786 -1.02473 D40 1.08281 0.00026 0.00115 0.02249 0.02364 1.10645 D41 -3.13630 0.00033 0.00112 0.02060 0.02172 -3.11458 D42 3.12761 0.00008 0.00038 0.01598 0.01635 -3.13922 D43 -1.03017 0.00017 0.00063 0.02150 0.02213 -1.00804 D44 1.03391 0.00024 0.00061 0.01960 0.02021 1.05412 D45 1.02140 -0.00023 0.00048 0.01667 0.01715 1.03855 D46 -3.13638 -0.00014 0.00073 0.02220 0.02293 -3.11345 D47 -1.07231 -0.00006 0.00071 0.02030 0.02101 -1.05130 D48 -0.01156 0.00014 -0.00137 -0.02184 -0.02321 -0.03477 D49 -3.13293 0.00000 -0.00121 -0.02915 -0.03036 3.11989 D50 2.07269 -0.00025 -0.00144 -0.02304 -0.02448 2.04820 D51 -1.04869 -0.00039 -0.00129 -0.03035 -0.03164 -1.08032 D52 -2.10577 -0.00046 -0.00140 -0.02496 -0.02637 -2.13213 D53 1.05605 -0.00059 -0.00125 -0.03227 -0.03352 1.02253 D54 0.99975 0.00061 -0.00011 0.00667 0.00656 1.00631 D55 3.09622 0.00063 -0.00003 0.00626 0.00623 3.10246 D56 -1.09377 0.00062 0.00016 0.00478 0.00494 -1.08883 D57 -1.13178 -0.00064 -0.00068 -0.00145 -0.00213 -1.13391 D58 0.96469 -0.00062 -0.00060 -0.00185 -0.00245 0.96224 D59 3.05788 -0.00064 -0.00041 -0.00333 -0.00374 3.05414 D60 3.08282 0.00000 -0.00047 0.00293 0.00246 3.08528 D61 -1.10389 0.00002 -0.00039 0.00252 0.00213 -1.10175 D62 0.98930 0.00001 -0.00020 0.00104 0.00084 0.99014 D63 2.37218 -0.00002 -0.00126 0.00488 0.00362 2.37580 D64 -0.78721 -0.00029 -0.00186 -0.00441 -0.00628 -0.79349 D65 -1.76779 0.00021 -0.00103 0.01071 0.00968 -1.75810 D66 1.35600 -0.00006 -0.00162 0.00141 -0.00021 1.35579 D67 0.30998 -0.00003 -0.00117 0.00661 0.00545 0.31543 D68 -2.84941 -0.00030 -0.00177 -0.00268 -0.00445 -2.85386 D69 -0.01289 0.00004 0.00003 0.00137 0.00140 -0.01150 D70 -3.13793 0.00004 0.00016 0.00074 0.00090 -3.13703 D71 3.10189 -0.00001 -0.00020 0.00090 0.00070 3.10259 D72 -0.02314 -0.00001 -0.00007 0.00027 0.00020 -0.02293 D73 2.86447 0.00001 -0.00009 0.00100 0.00091 2.86538 D74 -0.27971 0.00001 -0.00017 0.00155 0.00138 -0.27834 D75 -0.29451 -0.00000 -0.00023 0.00166 0.00143 -0.29308 D76 2.84450 -0.00000 -0.00032 0.00220 0.00189 2.84638 D77 3.12681 0.00001 -0.00011 0.00119 0.00107 3.12789 D78 -0.03506 0.00001 -0.00029 0.00238 0.00209 -0.03297 D79 -0.01222 0.00001 -0.00003 0.00065 0.00062 -0.01160 D80 3.10910 0.00001 -0.00021 0.00184 0.00163 3.11073 D81 -3.13005 -0.00001 0.00013 -0.00125 -0.00111 -3.13117 D82 0.00416 -0.00002 0.00018 -0.00184 -0.00165 0.00251 D83 0.00901 -0.00001 0.00005 -0.00071 -0.00067 0.00835 D84 -3.13996 -0.00002 0.00010 -0.00131 -0.00120 -3.14116 D85 0.00659 -0.00000 -0.00002 0.00007 0.00004 0.00663 D86 3.13842 -0.00001 -0.00008 0.00028 0.00020 3.13862 D87 -3.11496 -0.00000 0.00016 -0.00113 -0.00097 -3.11593 D88 0.01687 -0.00001 0.00010 -0.00092 -0.00082 0.01605 D89 3.14098 -0.00002 0.00005 -0.00085 -0.00080 3.14018 D90 0.00238 -0.00001 0.00006 -0.00073 -0.00067 0.00171 D91 0.00910 -0.00001 0.00010 -0.00104 -0.00095 0.00815 D92 -3.12950 -0.00000 0.00011 -0.00092 -0.00081 -3.13031 D93 3.13905 0.00002 -0.00003 0.00078 0.00076 3.13980 D94 0.00064 0.00001 -0.00011 0.00117 0.00106 0.00170 D95 -0.00554 0.00001 -0.00004 0.00066 0.00062 -0.00492 D96 3.13924 0.00001 -0.00012 0.00104 0.00092 3.14016 D97 -0.00024 -0.00000 -0.00001 0.00006 0.00005 -0.00019 D98 -3.13440 0.00001 -0.00007 0.00065 0.00058 -3.13382 D99 3.13816 0.00000 0.00007 -0.00032 -0.00025 3.13790 D100 0.00400 0.00001 0.00001 0.00026 0.00028 0.00428 D101 -3.12398 -0.00002 0.00014 -0.00249 -0.00235 -3.12633 D102 0.01395 -0.00008 -0.00021 -0.00196 -0.00218 0.01177 D103 -0.00151 0.00011 -0.00001 0.00442 0.00441 0.00290 D104 3.13642 0.00005 -0.00036 0.00495 0.00459 3.14101 D105 -0.01403 -0.00014 -0.00022 -0.00134 -0.00156 -0.01559 D106 3.12253 0.00004 -0.00013 0.00336 0.00322 3.12575 D107 -3.13602 -0.00027 -0.00007 -0.00843 -0.00850 3.13867 D108 0.00054 -0.00009 0.00002 -0.00374 -0.00372 -0.00318 D109 -3.14083 -0.00004 0.00004 -0.00191 -0.00187 3.14049 D110 0.00142 -0.00006 -0.00000 -0.00220 -0.00220 -0.00078 D111 0.00447 0.00001 0.00040 -0.00245 -0.00205 0.00242 D112 -3.13647 -0.00000 0.00035 -0.00274 -0.00238 -3.13885 D113 -3.14121 -0.00004 -0.00004 -0.00128 -0.00132 3.14066 D114 -0.00081 0.00001 -0.00008 0.00080 0.00072 -0.00009 D115 -0.00027 -0.00002 0.00001 -0.00100 -0.00099 -0.00126 D116 3.14012 0.00003 -0.00003 0.00108 0.00105 3.14118 D117 -0.00072 0.00005 0.00000 0.00176 0.00176 0.00104 D118 -3.14142 0.00008 0.00003 0.00268 0.00271 -3.13871 D119 -3.14109 0.00000 0.00004 -0.00036 -0.00031 -3.14140 D120 0.00139 0.00003 0.00007 0.00057 0.00064 0.00203 D121 3.13722 0.00018 0.00007 0.00526 0.00533 -3.14063 D122 0.00058 0.00000 -0.00002 0.00065 0.00063 0.00121 D123 -0.00523 0.00015 0.00004 0.00436 0.00440 -0.00083 D124 3.14131 -0.00003 -0.00004 -0.00026 -0.00030 3.14101 Item Value Threshold Converged? Maximum Force 0.001443 0.000002 NO RMS Force 0.000321 0.000001 NO Maximum Displacement 0.162720 0.000006 NO RMS Displacement 0.033654 0.000004 NO Predicted change in Energy=-8.264723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967281 7.939731 6.659613 2 9 0 -2.037248 10.775286 2.825055 3 9 0 2.349066 9.474207 -0.077905 4 8 0 1.093022 8.402947 4.419200 5 7 0 1.141936 11.155877 5.102850 6 7 0 2.138114 10.870103 5.966098 7 7 0 2.753803 12.541355 4.574897 8 7 0 -0.481832 7.377572 6.485351 9 7 0 3.742999 4.272074 12.026097 10 6 0 3.078854 11.725662 5.609906 11 6 0 1.527728 12.149149 4.281340 12 6 0 -0.086725 10.398242 5.119078 13 6 0 -0.046430 9.176066 4.161738 14 6 0 -1.341184 8.319880 4.358562 15 6 0 -1.347845 7.096117 3.435600 16 6 0 -1.465539 7.873903 5.789078 17 6 0 -2.191638 7.259847 8.028145 18 6 0 -0.866536 7.030609 7.761846 19 6 0 2.966204 4.745053 11.302527 20 6 0 0.118849 6.452732 8.685446 21 6 0 -0.127120 6.390685 10.064543 22 6 0 0.800655 5.829589 10.925543 23 6 0 2.005153 5.323441 10.417104 24 6 0 2.266685 5.388691 9.042418 25 6 0 1.329340 5.948921 8.189654 26 6 0 0.054466 9.658807 2.720055 27 6 0 1.170411 9.338927 1.946287 28 6 0 1.263878 9.796748 0.641131 29 6 0 0.277430 10.574553 0.055230 30 6 0 -0.841747 10.899042 0.814109 31 6 0 -0.932746 10.440217 2.117673 32 1 0 4.031262 11.766312 6.121246 33 1 0 0.890048 12.551737 3.506656 34 1 0 0.945300 7.969889 5.280723 35 1 0 -2.202854 8.950527 4.121680 36 1 0 -2.746942 7.047581 8.930510 37 1 0 -1.044521 6.800266 10.474671 38 1 0 0.604000 5.787911 11.991446 39 1 0 3.199632 4.997916 8.650339 40 1 0 1.526224 5.994071 7.124390 41 1 0 1.960923 8.735032 2.374032 42 1 0 0.385994 10.914531 -0.968553 43 1 0 -1.646256 11.502127 0.407815 44 1 0 -0.916690 11.058101 4.861154 45 1 0 -0.221325 10.054601 6.146130 46 1 0 -0.462682 6.482671 3.618323 47 1 0 -2.238745 6.488594 3.613772 48 1 0 -1.347450 7.405113 2.387361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.858926 0.000000 3 F 8.718504 5.418462 0.000000 4 O 4.660480 4.238854 4.790532 0.000000 5 N 5.445436 3.929428 5.579014 2.836970 0.000000 6 N 5.927318 5.225781 6.206690 3.093860 1.348791 7 N 7.632286 5.397696 5.587465 4.461934 2.190068 8 N 2.554182 5.230826 7.448905 2.792944 4.338608 9 N 9.342308 12.663420 13.248099 9.052700 10.103645 10 C 7.210471 5.901958 6.160587 4.049907 2.081685 11 C 6.601552 4.088682 5.180051 3.773858 1.345475 12 C 4.088414 3.034674 5.813394 2.421330 1.443565 13 C 4.037236 2.882287 4.878715 1.400839 2.493503 14 C 2.843156 2.977443 5.884952 2.436378 3.842230 15 C 3.705201 3.792668 5.627360 2.938214 5.045828 16 C 1.737065 4.186920 7.178695 2.950032 4.247492 17 C 1.713693 6.281265 9.551410 5.012001 5.903315 18 C 2.540580 6.305955 8.818898 4.110531 5.303023 19 C 8.183450 11.544079 12.339368 8.016807 9.102891 20 C 3.979869 7.594564 9.534122 4.790950 6.000106 21 C 4.696765 8.676606 10.886177 6.116195 6.995424 22 C 6.070271 9.906135 11.694301 7.002867 7.898707 23 C 6.759350 10.183458 11.291251 6.803690 7.937491 24 C 6.291261 9.284118 9.993924 5.642461 7.074299 25 C 4.976475 7.962828 9.045442 4.504932 6.056061 26 C 5.254169 2.373356 3.623237 2.354331 3.016872 27 C 6.426016 3.622766 2.346249 2.645249 3.642253 28 C 7.587710 4.077315 1.341148 4.030592 4.665729 29 C 7.815901 3.615240 2.349502 4.942195 5.154005 30 C 6.888057 2.342743 3.606540 4.792755 4.732257 31 C 5.569648 1.353730 4.064976 3.681199 3.705098 32 H 7.994509 6.976663 6.820044 4.779377 3.123775 33 H 6.789015 3.491335 4.944593 4.252811 2.135347 34 H 4.148558 4.774531 5.740072 0.975491 3.197003 35 H 2.836752 2.244640 6.215362 3.354275 4.124789 36 H 2.449786 7.188604 10.630586 6.077356 6.830260 37 H 4.421544 8.677725 11.402774 6.618641 7.253165 38 H 6.768517 10.764424 12.739830 8.025987 8.749697 39 H 7.116746 9.733286 9.845958 5.825340 7.398600 40 H 4.918658 7.351370 8.041236 3.648068 5.556847 41 H 6.579202 4.511256 2.590179 2.246385 3.738674 42 H 8.847757 4.503660 2.592574 5.986303 6.123041 43 H 7.315787 2.554256 4.506770 5.761924 5.471494 44 H 4.142898 2.341225 6.129289 3.359183 2.075070 45 H 3.503800 3.853116 6.758874 2.727225 2.039540 46 H 4.200652 4.640590 5.524249 2.597899 5.159213 47 H 3.451624 4.363302 6.602300 3.926083 5.952301 48 H 4.600196 3.467775 4.901318 3.328655 5.257295 6 7 8 9 10 6 N 0.000000 7 N 2.259999 0.000000 8 N 4.396761 6.386221 0.000000 9 N 9.101276 11.174968 7.628446 0.000000 10 C 1.320547 1.357298 5.687774 9.857209 0.000000 11 C 2.201577 1.320326 5.627072 11.266632 2.085766 12 C 2.426933 3.599676 3.338751 9.995181 3.467541 13 C 3.301168 4.397406 2.970409 10.012845 4.285444 14 C 4.603621 5.885284 2.479851 10.051107 5.718562 15 C 5.726980 6.911738 3.182793 10.377309 6.764315 16 C 4.689868 6.407979 1.303388 8.888333 5.959837 17 C 6.002728 8.017271 2.305973 7.754375 7.319117 18 C 5.195608 7.323375 1.377614 6.858657 6.499266 19 C 8.165748 10.299924 6.482615 1.162185 9.008192 20 C 5.566457 7.804544 2.461009 5.389776 6.784125 21 C 6.480256 8.733079 3.729662 4.828461 7.654020 22 C 7.196643 9.444220 4.874046 3.506346 8.258926 23 C 7.112988 9.316123 5.085591 2.591205 8.077773 24 C 6.286983 8.447285 4.248363 3.511222 7.252514 25 C 5.460434 7.652172 2.868107 4.832790 6.564040 26 C 4.042972 4.363020 4.434985 11.367699 4.665839 27 C 4.409062 4.435343 5.213436 11.571248 4.770824 28 C 5.501968 5.022674 6.561617 12.895174 5.630592 29 C 6.203858 5.516169 7.221054 13.965424 6.326725 30 C 5.951756 5.456070 6.685303 13.807436 6.249327 31 C 4.942202 4.903405 5.353478 12.573203 5.471836 32 H 2.100303 2.150299 6.305683 9.545364 1.081759 33 H 3.230235 2.148216 6.125901 12.217735 3.145939 34 H 3.209951 4.966606 1.959253 8.185416 4.332002 35 H 5.092215 6.137418 3.320097 10.941705 6.149197 36 H 6.874822 8.911291 3.349391 7.707493 8.176230 37 H 6.857110 9.066129 4.069960 5.631965 8.057771 38 H 8.030380 10.258453 5.832936 3.486012 9.061227 39 H 6.543282 8.585538 4.889081 3.495402 7.383860 40 H 5.048934 7.132586 2.520860 5.648548 6.128251 41 H 4.182447 4.467724 4.971187 10.782215 4.545825 42 H 7.152712 6.243630 8.296016 14.975068 7.154409 43 H 6.753919 6.148584 7.436684 14.707216 7.031243 44 H 3.253932 3.969195 4.046406 10.913261 4.119543 45 H 2.502880 4.183791 2.710981 9.150273 3.737801 46 H 5.614779 6.925927 3.003509 9.657389 6.633087 47 H 6.624798 7.904758 3.481809 10.557530 7.725819 48 H 6.079693 6.927234 4.188505 11.341686 6.974532 11 12 13 14 15 11 C 0.000000 12 C 2.524666 0.000000 13 C 3.366230 1.553010 0.000000 14 C 4.785386 2.543943 1.564667 0.000000 15 C 5.875145 3.915170 2.558738 1.532807 0.000000 16 C 5.432371 2.953357 2.521454 1.503574 2.481463 17 C 7.195659 4.768947 4.819016 3.913155 4.672287 18 C 6.636706 4.351239 4.270402 3.670129 4.353430 19 C 10.304704 8.917060 8.927526 8.919172 9.275077 20 C 7.336910 5.322432 5.282783 4.933544 5.488717 21 C 8.327296 6.365514 6.527478 6.144425 6.777218 22 C 9.198419 7.441443 7.593782 7.342633 7.894263 23 C 9.190529 7.628803 7.627668 7.542052 7.945210 24 C 8.301669 6.784301 6.596647 6.599022 6.885967 25 C 7.331923 5.588393 5.341472 5.237405 5.575339 26 C 3.287844 2.514361 1.523702 2.534811 3.007633 27 C 3.671171 3.573394 2.532873 3.628448 3.686443 28 C 4.342180 4.715711 3.807470 4.773550 4.682260 29 C 4.680022 5.079986 4.350179 5.120755 5.115461 30 C 4.381652 4.399275 3.848090 4.411878 4.646568 31 C 3.695381 3.118645 2.561607 3.111950 3.618320 32 H 3.130415 4.453512 5.213121 6.621792 7.613029 33 H 1.081133 2.862085 3.563886 4.859296 5.897203 34 H 4.336381 2.643503 1.921073 2.490157 3.070255 35 H 4.916698 2.751124 2.168556 1.093757 2.154201 36 H 8.118718 5.729808 5.879149 4.949505 5.670437 37 H 8.578133 6.522666 6.818631 6.309043 7.051812 38 H 10.038145 8.304318 8.556108 8.273785 8.872632 39 H 8.545382 7.241096 6.938400 7.076285 7.230180 40 H 6.779965 5.100942 4.623380 4.613158 4.804368 41 H 3.934676 3.807153 2.723944 3.874871 3.841994 42 H 5.512642 6.127747 5.434072 6.171995 6.081369 43 H 5.049456 5.083965 4.697013 5.082142 5.354386 44 H 2.738932 1.091228 2.188285 2.816141 4.232660 45 H 3.305111 1.091348 2.177206 2.731069 4.167571 46 H 6.042376 4.210144 2.779018 2.166808 1.092345 47 H 6.831826 4.709829 3.511269 2.171160 1.092946 48 H 5.861713 4.243882 2.824418 2.173125 1.092833 16 17 18 19 20 16 C 0.000000 17 C 2.432634 0.000000 18 C 2.227502 1.370898 0.000000 19 C 7.734867 6.606746 5.696498 0.000000 20 C 3.594295 2.534133 1.469000 4.227613 0.000000 21 C 4.719206 3.027308 2.501730 3.716095 1.402234 22 C 5.974791 4.403904 3.772393 2.451109 2.423056 23 C 6.322119 5.202869 4.267484 1.429030 2.798586 24 C 5.539856 4.940306 3.762026 2.451875 2.423389 25 C 4.156883 3.760572 2.484943 3.717338 1.401757 26 C 3.862019 6.243061 5.759802 10.309317 6.772661 27 C 4.884830 7.253616 6.580137 10.576756 7.406224 28 C 6.135829 8.540752 7.930622 11.919853 8.786611 29 C 6.573314 8.980588 8.559213 12.950454 9.565311 30 C 5.855843 8.191964 7.952134 12.742802 9.091224 31 C 4.510991 6.828854 6.594429 11.489049 7.755096 32 H 6.743591 7.916375 7.007630 8.790797 7.079282 33 H 5.713176 7.612146 7.188539 11.226324 8.038188 34 H 2.465722 4.229997 3.212626 7.123605 3.817973 35 H 2.117302 4.256641 4.326966 9.796414 5.697125 36 H 3.491905 1.080593 2.214044 6.600617 2.937118 37 H 4.825426 2.740909 2.728398 4.582047 2.162299 38 H 6.863216 5.068524 4.647181 2.672484 3.406904 39 H 6.182390 5.879562 4.631952 2.674421 3.407190 40 H 3.777231 4.030070 2.684411 4.592430 2.151272 41 H 4.913728 7.168608 6.318871 9.831000 6.959603 42 H 7.638008 10.046964 9.637092 13.974955 10.638548 43 H 6.492661 8.738639 8.642002 13.624521 9.855513 44 H 3.361754 5.107059 4.963589 9.819507 6.075110 45 H 2.535941 3.903174 3.488748 8.058540 4.420101 46 H 2.766482 4.799982 4.199061 8.592064 5.100471 47 H 2.692375 4.481489 4.402642 9.447137 5.592979 48 H 3.435896 5.705454 5.408939 10.254936 6.536278 21 22 23 24 25 21 C 0.000000 22 C 1.384527 0.000000 23 C 2.410373 1.401967 0.000000 24 C 2.789093 2.426890 1.400864 0.000000 25 C 2.414879 2.789056 2.410286 1.385525 0.000000 26 C 8.040839 9.085688 9.046830 7.943555 6.730904 27 C 8.733945 9.647756 9.411464 8.195197 7.106126 28 C 10.116167 11.032772 10.776345 9.540346 8.472913 29 C 10.856093 11.872327 11.744260 10.565029 9.416573 30 C 10.315353 11.429695 11.463406 10.379373 9.144178 31 C 8.955472 10.091637 10.182986 9.149118 7.884017 32 H 7.857423 8.292333 8.004381 7.233328 6.739491 33 H 9.055334 10.011751 10.062108 9.156912 8.106826 34 H 5.150621 6.038692 5.874469 4.749631 3.562819 35 H 6.795519 8.065598 8.396156 7.541692 6.167207 36 H 2.929337 4.248424 5.269254 5.282131 4.286257 37 H 1.085166 2.133113 3.388928 3.874013 3.403132 38 H 2.147284 1.084693 2.158128 3.408910 3.873714 39 H 3.873894 3.409299 2.157360 1.084813 2.148170 40 H 3.396373 3.873276 3.394272 2.143268 1.084246 41 H 8.306615 9.105831 8.736814 7.467186 6.479412 42 H 11.935564 12.942106 12.787305 11.588419 10.460399 43 H 11.031183 12.197854 12.316445 11.280141 10.012456 44 H 7.034447 8.189226 8.502474 7.730398 6.498252 45 H 5.365362 6.460492 6.751466 6.029046 4.841194 46 H 6.455603 7.444326 7.325124 6.169849 4.938958 47 H 6.788298 7.945705 8.102690 7.139950 5.827622 48 H 7.839477 8.944114 8.947071 7.836945 6.553801 26 27 28 29 30 26 C 0.000000 27 C 1.395125 0.000000 28 C 2.409073 1.386279 0.000000 29 C 2.826588 2.429050 1.386124 0.000000 30 C 2.444180 2.786497 2.382988 1.390593 0.000000 31 C 1.395727 2.380227 2.723855 2.395046 1.384948 32 H 5.641328 5.613105 6.447422 7.232433 7.257002 33 H 3.112232 3.582667 3.992611 4.024537 3.602822 34 H 3.194221 3.611565 4.996471 5.876742 5.632417 35 H 2.749856 4.032630 4.984831 5.032424 4.073003 36 H 7.296309 8.329183 9.610327 10.017832 9.183653 37 H 8.337451 9.169735 10.535944 11.160535 10.496073 38 H 10.062033 10.669384 12.055532 12.864363 12.375246 39 H 8.172162 8.240536 9.535374 10.654297 10.609550 40 H 5.915617 6.174740 7.520760 8.515476 8.335807 41 H 2.146549 1.082850 2.148501 3.405118 3.869271 42 H 3.910574 3.405016 2.147371 1.084206 2.164595 43 H 3.411267 3.870393 3.381070 2.164550 1.084445 44 H 2.735959 3.975927 4.914721 4.975605 4.050863 45 H 3.459870 4.481941 5.707655 6.133365 5.434009 46 H 3.340983 3.690650 4.777844 5.476030 5.245154 47 H 4.013451 4.746287 5.661170 5.974062 5.407565 48 H 2.674918 3.205277 3.948198 4.257278 3.865022 31 32 33 34 35 31 C 0.000000 32 H 6.513716 0.000000 33 H 3.116147 4.161754 0.000000 34 H 4.431079 4.964119 4.913624 0.000000 35 H 2.801498 7.126788 4.786754 3.495126 0.000000 36 H 7.824067 8.723672 8.540587 5.272973 5.200200 37 H 9.115983 8.329316 9.239871 5.683705 6.806309 38 H 11.022564 9.052440 10.854623 7.064794 8.933856 39 H 9.453619 7.273177 9.426127 5.026823 8.082001 40 H 7.133159 6.371835 7.516363 2.764134 5.626982 41 H 3.368486 5.245625 4.122724 3.172663 4.520813 42 H 3.389520 8.017404 4.791870 6.930887 6.039033 43 H 2.135501 8.058989 4.139726 6.552717 4.540182 44 H 2.812246 5.154767 2.707382 3.630440 2.577384 45 H 4.108927 4.584220 3.799693 2.540859 3.040367 46 H 4.258530 7.374078 6.218997 2.637765 3.061353 47 H 4.422585 8.570573 6.823674 3.887300 2.514035 48 H 3.075153 7.867178 5.722496 3.734597 2.475456 36 37 38 39 40 36 H 0.000000 37 H 2.311674 0.000000 38 H 4.710086 2.458270 0.000000 39 H 6.296139 4.958778 4.303997 0.000000 40 H 4.757300 4.299193 4.957946 2.474093 0.000000 41 H 8.246144 8.854172 10.149947 7.408945 5.501612 42 H 11.079713 12.244220 13.938843 11.638126 9.539748 43 H 9.679401 11.127046 13.110927 11.564021 9.247469 44 H 5.999478 7.046777 8.996024 8.247901 6.060896 45 H 4.813905 5.477647 7.283785 6.598793 4.527563 46 H 5.810017 6.888317 8.469338 6.398299 4.060417 47 H 5.370143 6.971029 8.874547 7.560759 5.171459 48 H 6.700687 8.115552 9.932872 8.105273 5.717385 41 42 43 44 45 41 H 0.000000 42 H 4.289929 0.000000 43 H 4.953238 2.523826 0.000000 44 H 4.456802 5.975206 4.534496 0.000000 45 H 4.553262 7.192151 6.087201 1.772486 0.000000 46 H 3.534863 6.434366 6.074796 4.762910 4.382550 47 H 4.921448 6.890273 5.980360 4.917742 4.816557 48 H 3.565697 5.155870 4.559979 4.432779 4.734584 46 47 48 46 H 0.000000 47 H 1.776078 0.000000 48 H 1.774537 1.771580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325207 0.0725683 0.0653255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2713688958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.013445 0.003103 -0.004228 Rot= 1.000000 -0.000065 0.000317 -0.000253 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3068 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3103 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74181204 A.U. after 10 cycles NFock= 10 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 -0.000040327 0.000342432 -0.000129176 2 9 0.000030871 0.000706763 0.000115063 3 9 -0.000319006 0.000069094 0.000162938 4 8 -0.000442417 -0.000338305 0.000732267 5 7 0.000644878 -0.000268772 0.000703050 6 7 -0.000258474 -0.000838812 0.000537978 7 7 -0.000311907 0.000336084 -0.000467694 8 7 0.000050127 -0.000036321 -0.000504012 9 7 -0.000093530 0.000180812 -0.000279737 10 6 -0.001477069 0.000090989 -0.000814084 11 6 0.000942893 0.000463456 0.000289557 12 6 0.000780815 0.000052755 -0.000239639 13 6 -0.000525759 -0.000085562 0.000015555 14 6 0.000093017 0.000031282 0.000379262 15 6 0.000072728 0.000011966 0.000120764 16 6 -0.000150469 -0.000450056 0.000048362 17 6 -0.000004910 -0.000072506 -0.000155641 18 6 0.000390682 -0.000100108 -0.000083894 19 6 0.000172518 -0.000357570 0.000596099 20 6 0.000210670 -0.000044285 0.000005861 21 6 0.000206842 -0.000134575 -0.000411668 22 6 0.000262030 -0.000070042 -0.000350702 23 6 0.000059572 0.000076059 -0.000089087 24 6 -0.000370023 0.000099232 0.000329646 25 6 -0.000402057 0.000150142 0.000143509 26 6 -0.000196135 -0.000582169 -0.000248575 27 6 0.000007595 0.000102058 0.000207157 28 6 0.000234246 0.000034611 -0.000119884 29 6 0.000148415 -0.000101053 -0.000053769 30 6 -0.000001563 -0.000038032 0.000116926 31 6 0.000052428 -0.000004227 -0.000098494 32 1 -0.000148182 -0.000027163 -0.000074445 33 1 0.000123255 0.000065488 -0.000166350 34 1 0.000189874 0.000581284 0.000015837 35 1 0.000154376 -0.000126910 0.000104679 36 1 0.000047958 -0.000001424 -0.000084159 37 1 -0.000055693 0.000070190 -0.000051929 38 1 0.000154328 -0.000058899 0.000006338 39 1 -0.000006029 0.000010228 0.000142946 40 1 -0.000091601 0.000072952 0.000016796 41 1 0.000012241 0.000002078 0.000040056 42 1 0.000039253 -0.000018966 0.000054695 43 1 -0.000036029 -0.000005646 0.000034797 44 1 -0.000252803 0.000266287 -0.000399896 45 1 0.000128465 0.000006536 0.000006162 46 1 -0.000057596 -0.000001391 -0.000112262 47 1 -0.000080764 -0.000093420 -0.000004056 48 1 0.000112266 0.000033439 0.000012854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477069 RMS 0.000301726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261813 RMS 0.000291821 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.65D-05 DEPred=-8.26D-05 R=-3.20D-01 Trust test=-3.20D-01 RLast= 1.08D-01 DXMaxT set to 2.04D-01 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00294 0.00333 0.00631 0.00794 Eigenvalues --- 0.01085 0.01176 0.01267 0.01444 0.01553 Eigenvalues --- 0.01695 0.01718 0.01722 0.01782 0.01802 Eigenvalues --- 0.02014 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02180 0.02183 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02279 0.02357 0.02467 Eigenvalues --- 0.02517 0.02548 0.02580 0.04192 0.04466 Eigenvalues --- 0.04808 0.05392 0.05434 0.05573 0.05627 Eigenvalues --- 0.05839 0.06496 0.07240 0.09555 0.12603 Eigenvalues --- 0.14908 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16062 0.16517 Eigenvalues --- 0.17402 0.17663 0.19384 0.21935 0.22065 Eigenvalues --- 0.22328 0.22662 0.23292 0.23516 0.23671 Eigenvalues --- 0.23733 0.24389 0.24630 0.24870 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26045 0.27276 0.28063 0.29155 0.29266 Eigenvalues --- 0.30609 0.31587 0.33422 0.33856 0.34419 Eigenvalues --- 0.34483 0.34517 0.34564 0.34718 0.34848 Eigenvalues --- 0.35330 0.35419 0.35425 0.35453 0.35482 Eigenvalues --- 0.35504 0.35655 0.35823 0.35851 0.35925 Eigenvalues --- 0.36057 0.38826 0.41065 0.41704 0.42451 Eigenvalues --- 0.42968 0.43136 0.44831 0.45509 0.45988 Eigenvalues --- 0.46743 0.46768 0.46992 0.47009 0.47622 Eigenvalues --- 0.47812 0.48138 0.48310 0.49146 0.51838 Eigenvalues --- 0.52357 0.53932 0.54436 0.56579 0.59569 Eigenvalues --- 0.62701 0.64247 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.91172221D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37136 0.33899 0.28965 Iteration 1 RMS(Cart)= 0.06602032 RMS(Int)= 0.00040189 Iteration 2 RMS(Cart)= 0.00122464 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28258 -0.00028 0.00113 -0.00281 -0.00168 3.28090 R2 3.23841 0.00020 0.00065 -0.00099 -0.00035 3.23807 R3 2.55818 0.00021 0.00096 -0.00177 -0.00081 2.55737 R4 2.53440 -0.00036 -0.00231 0.00445 0.00214 2.53655 R5 2.64720 -0.00020 -0.00206 0.00401 0.00195 2.64915 R6 1.84341 -0.00027 -0.00182 0.00373 0.00191 1.84532 R7 2.54884 -0.00082 -0.00048 0.00020 -0.00027 2.54857 R8 2.54258 0.00060 0.00175 -0.00298 -0.00123 2.54135 R9 2.72794 -0.00050 -0.00244 0.00447 0.00203 2.72997 R10 2.49547 -0.00004 -0.00019 0.00033 0.00015 2.49562 R11 2.56492 -0.00007 -0.00031 0.00055 0.00024 2.56516 R12 2.49505 -0.00124 -0.00224 0.00353 0.00129 2.49635 R13 2.46305 -0.00021 -0.00081 0.00162 0.00081 2.46386 R14 2.60331 -0.00030 -0.00051 0.00082 0.00031 2.60362 R15 2.19621 -0.00031 -0.00035 0.00060 0.00025 2.19646 R16 2.04423 -0.00017 -0.00025 0.00026 0.00001 2.04424 R17 2.04305 0.00007 0.00026 -0.00046 -0.00020 2.04284 R18 2.93476 -0.00028 -0.00016 0.00002 -0.00015 2.93462 R19 2.06212 0.00045 0.00075 -0.00102 -0.00027 2.06186 R20 2.06235 -0.00001 0.00052 -0.00111 -0.00059 2.06176 R21 2.95679 -0.00031 -0.00053 0.00116 0.00063 2.95743 R22 2.87938 -0.00015 0.00009 -0.00069 -0.00060 2.87878 R23 2.89659 0.00003 -0.00009 0.00023 0.00014 2.89673 R24 2.84134 -0.00074 -0.00103 0.00158 0.00055 2.84189 R25 2.06690 -0.00022 0.00036 -0.00089 -0.00053 2.06637 R26 2.06423 -0.00007 -0.00016 0.00023 0.00007 2.06430 R27 2.06537 0.00012 0.00024 -0.00031 -0.00007 2.06530 R28 2.06516 -0.00000 -0.00000 -0.00002 -0.00002 2.06514 R29 2.59062 0.00021 0.00010 -0.00013 -0.00003 2.59060 R30 2.04202 -0.00009 -0.00018 0.00023 0.00005 2.04207 R31 2.77601 0.00007 -0.00010 0.00033 0.00023 2.77624 R32 2.70047 0.00032 0.00062 -0.00089 -0.00027 2.70020 R33 2.64984 -0.00037 -0.00077 0.00119 0.00042 2.65025 R34 2.64894 -0.00055 -0.00088 0.00123 0.00035 2.64929 R35 2.61638 0.00018 -0.00006 0.00030 0.00024 2.61662 R36 2.05067 0.00005 0.00028 -0.00051 -0.00023 2.05044 R37 2.64933 -0.00047 -0.00060 0.00072 0.00012 2.64946 R38 2.04977 -0.00002 0.00010 -0.00024 -0.00014 2.04963 R39 2.64725 -0.00032 -0.00054 0.00075 0.00021 2.64746 R40 2.61826 0.00021 -0.00000 0.00023 0.00023 2.61849 R41 2.05000 -0.00006 0.00004 -0.00018 -0.00014 2.04986 R42 2.04893 -0.00003 0.00004 -0.00012 -0.00008 2.04885 R43 2.63640 -0.00018 -0.00027 0.00031 0.00003 2.63644 R44 2.63754 0.00025 -0.00003 0.00024 0.00021 2.63775 R45 2.61969 -0.00011 0.00022 -0.00058 -0.00036 2.61933 R46 2.04629 0.00002 -0.00000 0.00006 0.00005 2.04634 R47 2.61939 -0.00018 0.00013 -0.00043 -0.00030 2.61910 R48 2.62784 0.00009 -0.00004 0.00019 0.00016 2.62800 R49 2.04885 -0.00005 -0.00004 0.00002 -0.00003 2.04883 R50 2.61717 -0.00009 -0.00023 0.00040 0.00017 2.61735 R51 2.04930 0.00001 0.00006 -0.00011 -0.00005 2.04926 A1 1.56468 -0.00044 -0.00085 0.00124 0.00039 1.56506 A2 1.85892 -0.00017 0.00296 -0.00635 -0.00339 1.85552 A3 1.91284 0.00052 0.00005 0.00109 0.00115 1.91399 A4 2.10624 -0.00026 -0.00227 0.00396 0.00169 2.10793 A5 2.26316 -0.00026 0.00212 -0.00482 -0.00270 2.26046 A6 1.78876 -0.00114 -0.00116 -0.00015 -0.00131 1.78745 A7 1.78586 -0.00071 -0.00042 -0.00100 -0.00142 1.78444 A8 1.96074 -0.00008 0.00005 0.00010 0.00015 1.96089 A9 2.00913 0.00117 0.00134 0.00007 0.00142 2.01055 A10 2.12240 -0.00060 -0.00055 -0.00036 -0.00091 2.12149 A11 2.15162 -0.00057 -0.00079 0.00028 -0.00051 2.15111 A12 1.92816 0.00015 0.00018 -0.00002 0.00017 1.92833 A13 2.14514 0.00010 0.00017 0.00012 0.00028 2.14542 A14 2.20983 -0.00025 -0.00033 -0.00016 -0.00048 2.20935 A15 1.96494 0.00041 -0.00006 0.00112 0.00107 1.96601 A16 1.90427 -0.00014 0.00192 -0.00452 -0.00260 1.90167 A17 1.85544 -0.00016 -0.00127 0.00200 0.00073 1.85617 A18 1.92827 -0.00026 -0.00178 0.00305 0.00126 1.92953 A19 1.91296 -0.00003 0.00048 -0.00103 -0.00055 1.91241 A20 1.89551 0.00018 0.00078 -0.00076 0.00002 1.89553 A21 1.91999 -0.00007 0.00110 -0.00300 -0.00190 1.91809 A22 1.92620 -0.00055 -0.00188 0.00377 0.00189 1.92810 A23 1.87014 0.00032 -0.00041 0.00045 0.00005 1.87018 A24 1.90881 0.00063 0.00098 -0.00011 0.00087 1.90968 A25 1.91309 -0.00061 -0.00097 0.00107 0.00010 1.91319 A26 1.92536 0.00026 0.00114 -0.00219 -0.00105 1.92431 A27 1.94413 0.00022 -0.00108 0.00172 0.00065 1.94478 A28 1.92882 -0.00026 -0.00189 0.00427 0.00238 1.93120 A29 1.88510 0.00002 0.00089 -0.00179 -0.00090 1.88420 A30 1.91316 -0.00035 -0.00057 -0.00058 -0.00115 1.91201 A31 1.90340 -0.00008 0.00140 -0.00320 -0.00180 1.90160 A32 1.88801 0.00047 0.00138 -0.00061 0.00077 1.88878 A33 1.92209 0.00013 -0.00138 0.00304 0.00166 1.92376 A34 1.92748 0.00006 0.00125 -0.00217 -0.00092 1.92656 A35 1.93032 -0.00010 -0.00017 -0.00004 -0.00021 1.93011 A36 1.89769 -0.00006 0.00046 -0.00094 -0.00048 1.89721 A37 1.89541 -0.00007 -0.00076 0.00114 0.00038 1.89579 A38 1.89002 0.00003 0.00061 -0.00107 -0.00046 1.88956 A39 1.98144 0.00050 0.00051 -0.00065 -0.00014 1.98130 A40 2.13775 0.00076 -0.00092 0.00278 0.00185 2.13960 A41 2.16370 -0.00126 0.00049 -0.00241 -0.00193 2.16177 A42 1.92699 0.00027 0.00032 -0.00010 0.00023 1.92722 A43 2.10855 -0.00013 0.00073 -0.00174 -0.00101 2.10755 A44 2.24732 -0.00014 -0.00106 0.00186 0.00080 2.24812 A45 1.99084 -0.00025 -0.00002 -0.00062 -0.00064 1.99020 A46 2.08786 0.00016 -0.00025 0.00093 0.00069 2.08855 A47 2.20437 0.00009 0.00026 -0.00030 -0.00004 2.20433 A48 2.11542 0.00009 0.00079 -0.00147 -0.00068 2.11474 A49 2.09240 0.00013 -0.00014 0.00061 0.00047 2.09286 A50 2.07537 -0.00022 -0.00065 0.00086 0.00021 2.07558 A51 2.10831 0.00015 0.00036 -0.00045 -0.00009 2.10822 A52 2.09821 -0.00016 -0.00091 0.00147 0.00056 2.09876 A53 2.07651 0.00001 0.00053 -0.00098 -0.00045 2.07606 A54 2.09036 0.00016 0.00085 -0.00143 -0.00058 2.08978 A55 2.10039 0.00009 0.00092 -0.00154 -0.00062 2.09977 A56 2.09240 -0.00025 -0.00177 0.00297 0.00120 2.09360 A57 2.09349 0.00011 0.00062 -0.00103 -0.00041 2.09308 A58 2.09592 0.00027 0.00115 -0.00187 -0.00072 2.09520 A59 2.09378 -0.00038 -0.00177 0.00290 0.00113 2.09490 A60 2.09037 0.00026 0.00132 -0.00218 -0.00086 2.08951 A61 2.09261 -0.00026 -0.00177 0.00297 0.00120 2.09381 A62 2.10020 0.00000 0.00045 -0.00079 -0.00034 2.09987 A63 2.10814 0.00004 -0.00012 0.00032 0.00020 2.10834 A64 2.08213 -0.00013 -0.00133 0.00240 0.00107 2.08320 A65 2.09289 0.00009 0.00145 -0.00272 -0.00127 2.09162 A66 2.10029 -0.00070 -0.00087 0.00052 -0.00035 2.09994 A67 2.13992 0.00064 0.00037 0.00020 0.00057 2.14050 A68 2.04291 0.00006 0.00044 -0.00067 -0.00023 2.04268 A69 2.09483 0.00005 0.00021 -0.00044 -0.00022 2.09461 A70 2.08602 -0.00005 -0.00100 0.00192 0.00092 2.08694 A71 2.10233 0.00000 0.00078 -0.00147 -0.00069 2.10164 A72 2.07133 0.00003 0.00095 -0.00188 -0.00093 2.07040 A73 2.07621 -0.00003 -0.00009 0.00014 0.00005 2.07626 A74 2.13565 0.00001 -0.00086 0.00174 0.00088 2.13653 A75 2.06352 0.00001 0.00066 -0.00135 -0.00069 2.06283 A76 2.09882 -0.00004 -0.00139 0.00273 0.00134 2.10017 A77 2.12084 0.00004 0.00072 -0.00137 -0.00065 2.12019 A78 2.08200 0.00007 -0.00005 0.00023 0.00018 2.08218 A79 2.12043 0.00002 0.00082 -0.00161 -0.00078 2.11965 A80 2.08075 -0.00008 -0.00077 0.00138 0.00061 2.08136 A81 2.08305 0.00042 0.00069 -0.00077 -0.00008 2.08296 A82 2.05268 -0.00023 -0.00029 0.00028 -0.00000 2.05267 A83 2.14746 -0.00019 -0.00041 0.00049 0.00009 2.14755 A84 3.13719 0.00028 0.00236 0.00024 0.00260 3.13980 A85 3.14582 -0.00015 -0.00205 0.00210 0.00005 3.14587 D1 0.00253 -0.00008 -0.00261 0.00502 0.00242 0.00494 D2 3.11907 -0.00016 0.00118 -0.00696 -0.00579 3.11328 D3 0.00508 0.00007 0.00182 -0.00300 -0.00118 0.00390 D4 -3.11154 0.00003 0.00216 -0.00412 -0.00196 -3.11350 D5 1.23579 0.00000 -0.02398 0.04266 0.01868 1.25446 D6 -0.87204 -0.00038 -0.02471 0.04232 0.01761 -0.85443 D7 -2.96887 -0.00058 -0.02477 0.04254 0.01777 -2.95110 D8 0.00345 0.00005 0.00092 -0.00135 -0.00043 0.00302 D9 3.10289 0.00006 -0.00111 0.00378 0.00268 3.10557 D10 -0.00519 -0.00004 -0.00084 0.00108 0.00024 -0.00495 D11 -3.13601 -0.00006 -0.00344 0.00631 0.00287 -3.13314 D12 -3.09968 -0.00006 0.00158 -0.00496 -0.00338 -3.10306 D13 0.05269 -0.00008 -0.00102 0.00027 -0.00075 0.05194 D14 -1.58678 -0.00008 -0.00543 0.01124 0.00581 -1.58097 D15 2.54906 0.00006 -0.00449 0.00983 0.00534 2.55440 D16 0.50797 0.00001 -0.00569 0.01192 0.00624 0.51420 D17 1.50321 -0.00004 -0.00801 0.01775 0.00974 1.51296 D18 -0.64413 0.00010 -0.00707 0.01634 0.00927 -0.63486 D19 -2.68522 0.00005 -0.00827 0.01844 0.01017 -2.67505 D20 -0.00072 -0.00004 -0.00075 0.00125 0.00050 -0.00022 D21 3.13270 0.00000 -0.00026 0.00060 0.00034 3.13304 D22 -0.00225 0.00002 0.00027 -0.00063 -0.00036 -0.00261 D23 -3.13552 -0.00002 -0.00023 0.00003 -0.00020 -3.13572 D24 0.00436 0.00001 0.00035 -0.00029 0.00006 0.00442 D25 3.13468 0.00004 0.00307 -0.00576 -0.00269 3.13200 D26 -0.00946 0.00006 0.00263 -0.00558 -0.00295 -0.01241 D27 -3.12557 0.00011 -0.00120 0.00652 0.00532 -3.12026 D28 0.01367 -0.00001 -0.00120 0.00323 0.00203 0.01570 D29 3.14037 -0.00002 -0.00190 0.00406 0.00216 -3.14065 D30 0.91074 0.00014 -0.01057 0.01610 0.00553 0.91627 D31 3.02900 -0.00018 -0.01157 0.01880 0.00723 3.03623 D32 -1.14131 0.00016 -0.01015 0.01669 0.00654 -1.13477 D33 3.04461 0.00007 -0.00943 0.01327 0.00384 3.04845 D34 -1.12032 -0.00025 -0.01042 0.01596 0.00554 -1.11478 D35 0.99255 0.00008 -0.00901 0.01386 0.00485 0.99740 D36 -1.15045 0.00011 -0.00927 0.01358 0.00431 -1.14615 D37 0.96780 -0.00022 -0.01027 0.01627 0.00600 0.97380 D38 3.08068 0.00012 -0.00885 0.01416 0.00531 3.08599 D39 -1.02473 -0.00032 -0.00818 -0.04265 -0.05083 -1.07556 D40 1.10645 -0.00079 -0.01095 -0.03923 -0.05018 1.05627 D41 -3.11458 -0.00036 -0.00982 -0.03861 -0.04843 3.12017 D42 -3.13922 -0.00030 -0.00899 -0.04125 -0.05024 3.09373 D43 -1.00804 -0.00077 -0.01176 -0.03782 -0.04959 -1.05762 D44 1.05412 -0.00034 -0.01064 -0.03721 -0.04784 1.00627 D45 1.03855 -0.00011 -0.00914 -0.04112 -0.05025 0.98830 D46 -3.11345 -0.00058 -0.01191 -0.03769 -0.04960 3.12014 D47 -1.05130 -0.00015 -0.01078 -0.03708 -0.04786 -1.09915 D48 -0.03477 0.00024 0.00992 0.00268 0.01260 -0.02217 D49 3.11989 0.00048 0.01495 -0.00236 0.01259 3.13249 D50 2.04820 0.00001 0.01047 -0.00006 0.01041 2.05861 D51 -1.08032 0.00025 0.01550 -0.00510 0.01040 -1.06992 D52 -2.13213 0.00056 0.01179 -0.00090 0.01088 -2.12125 D53 1.02253 0.00080 0.01682 -0.00594 0.01088 1.03340 D54 1.00631 -0.00020 -0.00450 0.00970 0.00520 1.01150 D55 3.10246 -0.00015 -0.00401 0.00910 0.00509 3.10755 D56 -1.08883 -0.00013 -0.00255 0.00634 0.00378 -1.08505 D57 -1.13391 0.00022 -0.00099 0.00352 0.00254 -1.13137 D58 0.96224 0.00027 -0.00050 0.00293 0.00243 0.96467 D59 3.05414 0.00029 0.00096 0.00016 0.00112 3.05526 D60 3.08528 -0.00010 -0.00316 0.00649 0.00333 3.08861 D61 -1.10175 -0.00005 -0.00267 0.00589 0.00322 -1.09853 D62 0.99014 -0.00003 -0.00121 0.00313 0.00191 0.99206 D63 2.37580 -0.00002 -0.00659 0.00714 0.00055 2.37635 D64 -0.79349 -0.00008 -0.00241 -0.00607 -0.00848 -0.80197 D65 -1.75810 -0.00015 -0.00959 0.01178 0.00219 -1.75592 D66 1.35579 -0.00021 -0.00541 -0.00143 -0.00684 1.34895 D67 0.31543 -0.00017 -0.00741 0.00724 -0.00018 0.31525 D68 -2.85386 -0.00024 -0.00323 -0.00598 -0.00921 -2.86307 D69 -0.01150 -0.00005 -0.00079 0.00060 -0.00018 -0.01168 D70 -3.13703 -0.00004 -0.00002 -0.00031 -0.00033 -3.13735 D71 3.10259 -0.00001 -0.00112 0.00177 0.00065 3.10324 D72 -0.02293 0.00000 -0.00036 0.00086 0.00050 -0.02243 D73 2.86538 0.00003 -0.00088 0.00272 0.00183 2.86722 D74 -0.27834 0.00002 -0.00146 0.00372 0.00225 -0.27608 D75 -0.29308 0.00001 -0.00168 0.00366 0.00198 -0.29110 D76 2.84638 0.00001 -0.00226 0.00466 0.00240 2.84878 D77 3.12789 -0.00000 -0.00106 0.00210 0.00104 3.12892 D78 -0.03297 -0.00002 -0.00231 0.00420 0.00189 -0.03108 D79 -0.01160 0.00000 -0.00049 0.00111 0.00062 -0.01098 D80 3.11073 -0.00002 -0.00174 0.00321 0.00148 3.11220 D81 -3.13117 0.00001 0.00115 -0.00216 -0.00102 -3.13218 D82 0.00251 0.00002 0.00167 -0.00302 -0.00135 0.00116 D83 0.00835 0.00000 0.00059 -0.00119 -0.00061 0.00774 D84 -3.14116 0.00002 0.00110 -0.00204 -0.00094 3.14108 D85 0.00663 -0.00001 -0.00011 0.00003 -0.00007 0.00656 D86 3.13862 -0.00001 -0.00039 0.00050 0.00011 3.13873 D87 -3.11593 0.00001 0.00114 -0.00207 -0.00093 -3.11686 D88 0.01605 0.00001 0.00086 -0.00161 -0.00074 0.01531 D89 3.14018 0.00001 0.00067 -0.00129 -0.00062 3.13956 D90 0.00171 0.00001 0.00062 -0.00112 -0.00050 0.00121 D91 0.00815 0.00001 0.00093 -0.00172 -0.00079 0.00736 D92 -3.13031 0.00001 0.00088 -0.00156 -0.00067 -3.13099 D93 3.13980 -0.00000 -0.00057 0.00121 0.00063 3.14044 D94 0.00170 -0.00002 -0.00104 0.00185 0.00081 0.00251 D95 -0.00492 -0.00000 -0.00053 0.00105 0.00052 -0.00440 D96 3.14016 -0.00002 -0.00099 0.00169 0.00070 3.14086 D97 -0.00019 -0.00000 -0.00008 0.00012 0.00004 -0.00014 D98 -3.13382 -0.00001 -0.00059 0.00095 0.00036 -3.13345 D99 3.13790 0.00001 0.00038 -0.00052 -0.00014 3.13777 D100 0.00428 -0.00000 -0.00013 0.00031 0.00019 0.00446 D101 -3.12633 0.00005 0.00195 -0.00229 -0.00033 -3.12666 D102 0.01177 0.00011 0.00064 0.00106 0.00169 0.01347 D103 0.00290 -0.00017 -0.00281 0.00249 -0.00032 0.00258 D104 3.14101 -0.00011 -0.00412 0.00583 0.00171 -3.14047 D105 -0.01559 0.00027 0.00022 0.00237 0.00260 -0.01299 D106 3.12575 -0.00008 -0.00248 0.00303 0.00055 3.12630 D107 3.13867 0.00050 0.00511 -0.00252 0.00259 3.14126 D108 -0.00318 0.00016 0.00241 -0.00186 0.00054 -0.00264 D109 3.14049 0.00008 0.00132 -0.00131 0.00000 3.14049 D110 -0.00078 0.00007 0.00137 -0.00160 -0.00022 -0.00101 D111 0.00242 0.00002 0.00265 -0.00470 -0.00205 0.00037 D112 -3.13885 0.00001 0.00271 -0.00498 -0.00227 -3.14112 D113 3.14066 0.00006 0.00070 -0.00037 0.00033 3.14099 D114 -0.00009 -0.00005 -0.00072 0.00077 0.00005 -0.00004 D115 -0.00126 0.00007 0.00065 -0.00009 0.00056 -0.00070 D116 3.14118 -0.00003 -0.00077 0.00105 0.00027 3.14145 D117 0.00104 -0.00009 -0.00110 0.00076 -0.00034 0.00071 D118 -3.13871 -0.00016 -0.00160 0.00060 -0.00100 -3.13971 D119 -3.14140 0.00001 0.00035 -0.00039 -0.00005 -3.14145 D120 0.00203 -0.00006 -0.00016 -0.00055 -0.00071 0.00131 D121 -3.14063 -0.00037 -0.00312 0.00089 -0.00223 3.14033 D122 0.00121 -0.00002 -0.00046 0.00024 -0.00021 0.00100 D123 -0.00083 -0.00029 -0.00262 0.00104 -0.00158 -0.00241 D124 3.14101 0.00005 0.00004 0.00039 0.00043 3.14145 Item Value Threshold Converged? Maximum Force 0.001262 0.000002 NO RMS Force 0.000292 0.000001 NO Maximum Displacement 0.252845 0.000006 NO RMS Displacement 0.066086 0.000004 NO Predicted change in Energy=-9.480490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964786 7.964105 6.703303 2 9 0 -2.014260 10.787226 2.775997 3 9 0 2.401623 9.354863 -0.018548 4 8 0 1.080810 8.454351 4.496047 5 7 0 1.108147 11.232746 5.082423 6 7 0 2.098785 10.979533 5.961834 7 7 0 2.710601 12.620382 4.531357 8 7 0 -0.485761 7.385983 6.500388 9 7 0 3.762515 4.175929 11.963202 10 6 0 3.033772 11.834980 5.590273 11 6 0 1.490496 12.207386 4.238360 12 6 0 -0.116564 10.466968 5.107934 13 6 0 -0.057501 9.214096 4.192279 14 6 0 -1.354321 8.361351 4.393071 15 6 0 -1.375339 7.145735 3.459492 16 6 0 -1.471249 7.901902 5.820252 17 6 0 -2.183369 7.258723 8.055316 18 6 0 -0.862210 7.023384 7.775173 19 6 0 2.981307 4.663965 11.254317 20 6 0 0.126096 6.425088 8.682706 21 6 0 -0.111340 6.343662 10.062514 22 6 0 0.819075 5.764709 10.908925 23 6 0 2.017258 5.259996 10.384220 24 6 0 2.270551 5.343560 9.008867 25 6 0 1.330366 5.921663 8.171096 26 6 0 0.067680 9.649106 2.737703 27 6 0 1.192013 9.295580 1.991165 28 6 0 1.307610 9.709780 0.673471 29 6 0 0.336471 10.475154 0.047377 30 6 0 -0.790688 10.833162 0.779035 31 6 0 -0.904161 10.418245 2.095584 32 1 0 3.981217 11.898401 6.108478 33 1 0 0.854689 12.584407 3.449548 34 1 0 0.909147 8.037331 5.362175 35 1 0 -2.214484 8.997575 4.167172 36 1 0 -2.733722 7.038568 8.958855 37 1 0 -1.023928 6.750999 10.485107 38 1 0 0.628537 5.708270 11.975184 39 1 0 3.198212 4.953351 8.604089 40 1 0 1.521050 5.980522 7.105418 41 1 0 1.971056 8.698437 2.448480 42 1 0 0.461693 10.780731 -0.985295 43 1 0 -1.583614 11.429355 0.341100 44 1 0 -0.945576 11.114467 4.818185 45 1 0 -0.263026 10.156276 6.143492 46 1 0 -0.494597 6.522679 3.630931 47 1 0 -2.270228 6.544223 3.637835 48 1 0 -1.379414 7.464104 2.414079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929223 0.000000 3 F 8.712970 5.418595 0.000000 4 O 4.634563 4.240322 4.789263 0.000000 5 N 5.468094 3.907366 5.587435 2.839729 0.000000 6 N 5.939894 5.206119 6.204533 3.092142 1.348645 7 N 7.655605 5.363400 5.608986 4.473621 2.190221 8 N 2.553619 5.270280 7.396621 2.759155 4.398722 9 N 9.342023 12.707679 13.123861 9.014147 10.207324 10 C 7.225317 5.873717 6.165182 4.054632 2.080535 11 C 6.628040 4.054463 5.204643 3.784114 1.344826 12 C 4.113623 3.023532 5.818837 2.420483 1.444640 13 C 4.039805 2.882620 4.878337 1.401870 2.495204 14 C 2.844042 2.989200 5.878483 2.439081 3.844979 15 C 3.703833 3.759766 5.589495 2.969779 5.050274 16 C 1.736175 4.229355 7.155545 2.927750 4.276938 17 C 1.713510 6.352176 9.518574 4.975218 5.955253 18 C 2.540608 6.362821 8.765301 4.071322 5.371400 19 C 8.182829 11.590165 12.223668 7.978291 9.205970 20 C 3.979970 7.648436 9.459039 4.749473 6.086052 21 C 4.695987 8.744123 10.817122 6.071391 7.084603 22 C 6.069779 9.969854 11.610484 6.959000 7.995694 23 C 6.758855 10.231738 11.186297 6.763979 8.037989 24 C 6.292190 9.318894 9.879371 5.608748 7.172912 25 C 4.977381 7.997957 8.944536 4.470209 6.147917 26 C 5.268877 2.373027 3.623643 2.354919 3.014664 27 C 6.423088 3.622313 2.346405 2.644706 3.649044 28 C 7.593393 4.076312 1.342283 4.029842 4.668840 29 C 7.842513 3.615064 2.350373 4.942504 5.149865 30 C 6.932181 2.342455 3.607265 4.793477 4.720635 31 C 5.612490 1.353302 4.065532 3.682283 3.692425 32 H 8.004965 6.948804 6.819468 4.782653 3.122566 33 H 6.820741 3.451723 4.985043 4.266574 2.134832 34 H 4.100164 4.774573 5.737208 0.976500 3.213804 35 H 2.839538 2.275590 6.241502 3.355922 4.107743 36 H 2.448984 7.266209 10.598621 6.039185 6.883155 37 H 4.420475 8.757983 11.350828 6.572684 7.336266 38 H 6.767089 10.835368 12.660612 7.980163 8.846469 39 H 7.117597 9.755543 9.713791 5.797966 7.496753 40 H 4.921283 7.372022 7.931739 3.622493 5.643479 41 H 6.557842 4.511435 2.588921 2.246029 3.755661 42 H 8.876299 4.503077 2.594423 5.986691 6.118777 43 H 7.375176 2.554703 4.507215 5.763106 5.455674 44 H 4.189947 2.328025 6.139539 3.359498 2.074028 45 H 3.523991 3.847718 6.761165 2.723328 2.040777 46 H 4.197501 4.607239 5.452345 2.638502 5.182698 47 H 3.448996 4.337207 6.564681 3.951528 5.956719 48 H 4.600092 3.402522 4.877386 3.371629 5.245063 6 7 8 9 10 6 N 0.000000 7 N 2.261188 0.000000 8 N 4.459094 6.441486 0.000000 9 N 9.223527 11.298125 7.628540 0.000000 10 C 1.320624 1.357423 5.745346 9.990313 0.000000 11 C 2.201818 1.321011 5.680519 11.372756 2.085200 12 C 2.428917 3.600347 3.401132 10.080631 3.468245 13 C 3.301161 4.402289 2.975361 10.018128 4.287119 14 C 4.608669 5.889148 2.479219 10.050207 5.723177 15 C 5.747108 6.914880 3.177438 10.369685 6.780081 16 C 4.715612 6.435307 1.303819 8.888813 5.984748 17 C 6.046813 8.069487 2.305618 7.754271 7.364586 18 C 5.263725 7.390109 1.377777 6.858256 6.565358 19 C 8.287075 10.419983 6.483038 1.162318 9.138249 20 C 5.660177 7.892720 2.461747 5.389241 6.876384 21 C 6.572026 8.829171 3.730331 4.828916 7.749016 22 C 7.301079 9.552565 4.875072 3.507073 8.369058 23 C 7.230300 9.429316 5.086165 2.591198 8.200344 24 C 6.409221 8.555343 4.249849 3.509617 7.376167 25 C 5.572553 7.747618 2.869462 4.831460 6.673047 26 C 4.036142 4.362420 4.425587 11.345365 4.659710 27 C 4.407283 4.451179 5.176348 11.500428 4.774328 28 C 5.495908 5.032224 6.524505 12.810468 5.627704 29 C 6.192006 5.508591 7.201415 13.907008 6.312547 30 C 5.935645 5.434437 6.686546 13.788981 6.227210 31 C 4.927536 4.883534 5.363950 12.574349 5.452275 32 H 2.099851 2.150124 6.361556 9.693410 1.081763 33 H 3.230321 2.148491 6.174791 12.314230 3.145273 34 H 3.229764 4.993982 1.914563 8.162456 4.357545 35 H 5.074767 6.124853 3.321085 10.943074 6.133537 36 H 6.918560 8.966607 3.349342 7.708560 8.222950 37 H 6.934828 9.156610 4.070727 5.632565 8.140712 38 H 8.130696 10.369322 5.833504 3.488557 9.169996 39 H 6.671216 8.695303 4.890288 3.493774 7.514450 40 H 5.160588 7.220012 2.523623 5.646130 6.233673 41 H 4.190867 4.501884 4.916954 10.686081 4.564881 42 H 7.140182 6.235011 8.273901 14.905785 7.138987 43 H 6.734616 6.116950 7.449226 14.706003 7.002756 44 H 3.254885 3.964553 4.116167 11.016383 4.117095 45 H 2.507769 4.184884 2.802054 9.264910 3.740719 46 H 5.658824 6.947377 2.996524 9.646604 6.671503 47 H 6.645391 7.907386 3.476649 10.550570 7.741869 48 H 6.086269 6.913631 4.183615 11.333017 6.976316 11 12 13 14 15 11 C 0.000000 12 C 2.523461 0.000000 13 C 3.370194 1.552933 0.000000 14 C 4.786325 2.544935 1.565002 0.000000 15 C 5.868556 3.915669 2.559646 1.532884 0.000000 16 C 5.459992 2.986994 2.524051 1.503865 2.480760 17 C 7.249532 4.821990 4.823470 3.913458 4.667684 18 C 6.702101 4.419097 4.275969 3.670279 4.347801 19 C 10.409101 9.002759 8.933668 8.918802 9.268163 20 C 7.419486 5.401358 5.289254 4.933733 5.482298 21 C 8.418427 6.445893 6.534673 6.144808 6.770592 22 C 9.298137 7.525833 7.601316 7.343198 7.887759 23 C 9.290603 7.713944 7.634112 7.541871 7.938361 24 C 8.395139 6.867671 6.603060 6.599420 6.880110 25 C 7.416359 5.668894 5.347642 5.237662 5.569417 26 C 3.289555 2.514128 1.523383 2.533899 2.978280 27 C 3.690202 3.577537 2.532356 3.622948 3.656380 28 C 4.356594 4.718693 3.806735 4.768601 4.640523 29 C 4.679395 5.080801 4.350366 5.119764 5.065358 30 C 4.365687 4.396352 3.848268 4.414610 4.596062 31 C 3.677893 3.113990 2.561823 3.116392 3.576531 32 H 3.129937 4.454424 5.214265 6.627315 7.635290 33 H 1.081026 2.859567 3.569697 4.858411 5.878118 34 H 4.357785 2.649501 1.920375 2.483433 3.103872 35 H 4.902533 2.728629 2.167968 1.093476 2.152739 36 H 8.175804 5.782131 5.883480 4.949635 5.665658 37 H 8.666969 6.598918 6.826457 6.309937 7.045464 38 H 10.141003 8.388057 8.563590 8.273996 8.865598 39 H 8.636951 7.321941 6.943896 7.076207 7.224320 40 H 6.855275 5.176864 4.629709 4.614427 4.799955 41 H 3.968291 3.815567 2.724294 3.866935 3.825099 42 H 5.511838 6.128644 5.434260 6.170748 6.028600 43 H 5.024352 5.079481 4.697656 5.087601 5.302561 44 H 2.732236 1.091087 2.189028 2.815571 4.216820 45 H 3.303244 1.091036 2.176505 2.734347 4.183831 46 H 6.051898 4.228695 2.783862 2.168109 1.092381 47 H 6.824595 4.710349 3.511665 2.170535 1.092909 48 H 5.836361 4.227155 2.823459 2.173037 1.092824 16 17 18 19 20 16 C 0.000000 17 C 2.432347 0.000000 18 C 2.228102 1.370885 0.000000 19 C 7.735538 6.606077 5.695957 0.000000 20 C 3.595293 2.534205 1.469123 4.226934 0.000000 21 C 4.719561 3.026464 2.501551 3.715675 1.402454 22 C 5.975598 4.403389 3.772451 2.450751 2.423298 23 C 6.322907 5.202304 4.267083 1.428885 2.798050 24 C 5.541972 4.941105 3.762713 2.451340 2.423793 25 C 4.158949 3.761312 2.485545 3.716674 1.401944 26 C 3.863047 6.249653 5.756320 10.289488 6.763192 27 C 4.867978 7.232975 6.545034 10.509968 7.358847 28 C 6.122077 8.525623 7.896772 11.841275 8.736876 29 C 6.573854 8.990112 8.548121 12.898084 9.540240 30 C 5.871057 8.225597 7.966522 12.728648 9.096132 31 C 4.530642 6.865665 6.616991 11.493084 7.771544 32 H 6.766422 7.957318 7.071241 8.934010 7.172570 33 H 5.740738 7.668495 7.251465 11.321233 8.115047 34 H 2.427851 4.174075 3.160436 7.098647 3.773383 35 H 2.117917 4.259371 4.329405 9.798165 5.699653 36 H 3.491420 1.080619 2.214473 6.600716 2.937887 37 H 4.825510 2.739702 2.728385 4.581409 2.162735 38 H 6.863258 5.067157 4.646713 2.673154 3.406859 39 H 6.184462 5.880248 4.632405 2.674790 3.407358 40 H 3.781165 4.032224 2.686274 4.591191 2.152063 41 H 4.883930 7.125211 6.261538 9.738600 6.887493 42 H 7.638023 10.056518 9.623731 13.912994 10.609170 43 H 6.517411 8.789938 8.671704 13.627447 9.876648 44 H 3.406030 5.184391 5.048533 9.922357 6.170354 45 H 2.578078 3.967191 3.582794 8.173843 4.529987 46 H 2.765724 4.792588 4.190536 8.582118 5.090698 47 H 2.691580 4.475734 4.396553 9.440592 5.586348 48 H 3.435420 5.701937 5.403986 10.247267 6.530068 21 22 23 24 25 21 C 0.000000 22 C 1.384655 0.000000 23 C 2.410136 1.402032 0.000000 24 C 2.789943 2.427832 1.400976 0.000000 25 C 2.415380 2.789581 2.409884 1.385645 0.000000 26 C 8.038088 9.078657 9.029638 7.919462 6.708947 27 C 8.692481 9.598572 9.349350 8.125876 7.042302 28 C 10.074636 10.980290 10.705270 9.458856 8.400281 29 C 10.843095 11.848815 11.699283 10.506295 9.365731 30 C 10.334414 11.440945 11.454445 10.355533 9.124925 31 C 8.983471 10.114342 10.190373 9.144655 7.881891 32 H 7.952267 8.406284 8.136800 7.369164 6.855859 33 H 9.143928 10.107020 10.153237 9.237996 8.179941 34 H 5.099323 5.994945 5.844864 4.733729 3.541682 35 H 6.798642 8.068776 8.398144 7.543831 6.169165 36 H 2.928796 4.248277 5.269421 5.283778 4.287756 37 H 1.085046 2.132850 3.388522 3.874760 3.403696 38 H 2.146962 1.084619 2.158857 3.410024 3.874169 39 H 3.874675 3.410406 2.158135 1.084741 2.148014 40 H 3.397203 3.873760 3.393511 2.142567 1.084202 41 H 8.237405 9.028452 8.648755 7.374522 6.392909 42 H 11.919314 12.913585 12.734370 11.520334 10.402146 43 H 11.069677 12.228657 12.324428 11.270390 10.006737 44 H 7.138593 8.296446 8.604299 7.823597 6.586891 45 H 5.469714 6.570096 6.867097 6.147490 4.958026 46 H 6.445479 7.434343 7.315100 6.161053 4.929991 47 H 6.780673 7.938525 8.096016 7.135002 5.822569 48 H 7.833387 8.937769 8.939721 7.830082 6.547158 26 27 28 29 30 26 C 0.000000 27 C 1.395143 0.000000 28 C 2.408767 1.386088 0.000000 29 C 2.827093 2.429332 1.385966 0.000000 30 C 2.444415 2.786489 2.382432 1.390676 0.000000 31 C 1.395839 2.380173 2.723281 2.395320 1.385040 32 H 5.633580 5.613074 6.440305 7.214343 7.232481 33 H 3.121233 3.613454 4.021843 4.036368 3.592460 34 H 3.192763 3.609282 4.993976 5.875203 5.631277 35 H 2.770586 4.053151 5.011818 5.065897 4.108046 36 H 7.305169 8.309886 9.597672 10.032479 9.224087 37 H 8.343435 9.139603 10.509931 11.165402 10.532155 38 H 10.058618 10.623886 12.008411 12.848387 12.394857 39 H 8.140322 8.161530 9.438893 10.578147 10.569531 40 H 5.886232 6.103562 7.437934 8.451087 8.301528 41 H 2.147152 1.082878 2.147936 3.404979 3.869280 42 H 3.911079 3.405636 2.148027 1.084192 2.164271 43 H 3.411710 3.870376 3.380323 2.164140 1.084419 44 H 2.739046 3.983676 4.922260 4.981262 4.051895 45 H 3.459188 4.483275 5.708535 6.133815 5.432679 46 H 3.299782 3.636272 4.706605 5.399499 5.176992 47 H 3.989530 4.718962 5.622199 5.927772 5.362534 48 H 2.640653 3.185185 3.910610 4.196660 3.790847 31 32 33 34 35 31 C 0.000000 32 H 6.493158 0.000000 33 H 3.101456 4.161213 0.000000 34 H 4.430288 4.990234 4.933255 0.000000 35 H 2.833147 7.111271 4.774952 3.479536 0.000000 36 H 7.866002 8.765446 8.601482 5.215758 5.202648 37 H 9.156808 8.408454 9.330431 5.624577 6.810347 38 H 11.051675 9.163865 10.955312 7.016777 8.936853 39 H 9.436905 7.421246 9.502337 5.026009 8.083271 40 H 7.118530 6.485954 7.577646 2.764740 5.629397 41 H 3.368850 5.260808 4.165234 3.170856 4.534548 42 H 3.389509 7.997366 4.803700 6.929418 6.073671 43 H 2.135934 8.028075 4.116056 6.552166 4.577158 44 H 2.810515 5.152931 2.697192 3.633825 2.552484 45 H 4.106730 4.588009 3.795055 2.544479 3.009421 46 H 4.207192 7.420886 6.212731 2.694787 3.061155 47 H 4.387793 8.593711 6.803263 3.912946 2.510427 48 H 3.009029 7.877051 5.681630 3.775893 2.474310 36 37 38 39 40 36 H 0.000000 37 H 2.309879 0.000000 38 H 4.708792 2.457286 0.000000 39 H 6.297765 4.959459 4.305510 0.000000 40 H 4.760019 4.300331 4.958359 2.472644 0.000000 41 H 8.202139 8.794874 10.074797 7.309111 5.410789 42 H 11.095070 12.248099 13.918754 11.550030 9.466989 43 H 9.739992 11.184862 13.152047 11.536095 9.224138 44 H 6.079109 7.152622 9.106450 8.334471 6.137839 45 H 4.873470 5.569965 7.388388 6.716036 4.641676 46 H 5.802292 6.878376 8.458797 6.389987 4.053249 47 H 5.363996 6.962841 8.866400 7.556348 5.168721 48 H 6.696964 8.110264 9.926205 8.097825 5.711599 41 42 43 44 45 41 H 0.000000 42 H 4.290098 0.000000 43 H 4.953246 2.522562 0.000000 44 H 4.467599 5.980984 4.533269 0.000000 45 H 4.557360 7.192688 6.085427 1.772129 0.000000 46 H 3.494504 6.352562 6.007031 4.764186 4.423756 47 H 4.903436 6.839936 5.933331 4.902556 4.832608 48 H 3.570771 5.093666 4.479080 4.392390 4.733142 46 47 48 46 H 0.000000 47 H 1.775774 0.000000 48 H 1.774799 1.771245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295646 0.0722593 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9434566925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.017680 -0.002233 0.000846 Rot= 1.000000 -0.000085 -0.000268 0.000534 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3619 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2975 2763. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74180923 A.U. after 10 cycles NFock= 10 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 -0.000260775 0.000558471 -0.000128323 2 9 -0.000393406 0.000367740 0.000346475 3 9 -0.001012767 0.000319151 0.000507873 4 8 -0.001510369 0.000445731 0.000023780 5 7 -0.000438792 -0.001110904 0.000906286 6 7 -0.000211581 -0.000538126 0.000231398 7 7 -0.000965476 -0.000276135 -0.000339140 8 7 -0.000365290 0.000534421 0.000571319 9 7 -0.000366574 0.000341831 -0.000390734 10 6 -0.000946291 0.000165665 -0.000608887 11 6 0.001597632 0.001133957 0.000226988 12 6 0.001081713 0.000056988 -0.000240910 13 6 0.000685867 -0.000243777 0.000164365 14 6 0.000441179 -0.000003811 0.000208188 15 6 -0.000107519 -0.000196812 0.000184541 16 6 0.000264849 -0.000426824 -0.000380802 17 6 -0.000008711 -0.000132399 -0.000113529 18 6 0.000295912 -0.000055655 -0.000101480 19 6 0.000604106 -0.000632227 0.000735308 20 6 0.000227836 0.000000554 0.000037593 21 6 0.000404611 -0.000267166 -0.000529212 22 6 0.000159264 0.000035155 -0.000761013 23 6 0.000158844 0.000029017 0.000077291 24 6 -0.000798357 0.000280295 0.000445547 25 6 -0.000403392 0.000126613 0.000186194 26 6 -0.000005119 -0.000056906 -0.000452976 27 6 -0.000140964 0.000034038 0.000200402 28 6 0.001059849 -0.000239294 -0.000687901 29 6 -0.000003688 -0.000066074 0.000034557 30 6 0.000061306 -0.000063130 0.000113219 31 6 0.000424155 0.000089066 -0.000222178 32 1 -0.000115941 -0.000007221 -0.000076198 33 1 0.000115659 0.000001239 -0.000264433 34 1 0.000786944 -0.000339650 -0.000464399 35 1 -0.000134941 0.000191511 -0.000099102 36 1 0.000098896 -0.000049987 -0.000087121 37 1 -0.000109952 0.000151784 -0.000079719 38 1 0.000257798 -0.000107991 0.000049676 39 1 0.000048024 -0.000017046 0.000229992 40 1 -0.000208651 0.000177858 -0.000087577 41 1 -0.000024768 0.000125226 0.000153482 42 1 0.000130720 -0.000059889 0.000064760 43 1 -0.000094323 0.000000156 0.000092626 44 1 -0.000316478 0.000195187 -0.000382485 45 1 -0.000039279 -0.000254871 0.000508789 46 1 0.000114126 0.000127555 0.000025371 47 1 -0.000068055 -0.000230506 0.000040290 48 1 0.000032167 -0.000112806 0.000131810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597632 RMS 0.000420322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628184 RMS 0.000308106 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= 2.81D-06 DEPred=-9.48D-05 R=-2.97D-02 Trust test=-2.97D-02 RLast= 1.58D-01 DXMaxT set to 1.02D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00242 0.00331 0.00453 0.00648 0.00830 Eigenvalues --- 0.01114 0.01176 0.01262 0.01521 0.01595 Eigenvalues --- 0.01701 0.01719 0.01771 0.01783 0.01802 Eigenvalues --- 0.02019 0.02080 0.02085 0.02141 0.02148 Eigenvalues --- 0.02182 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02220 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02358 0.02475 Eigenvalues --- 0.02518 0.02548 0.02585 0.04196 0.04508 Eigenvalues --- 0.04900 0.05388 0.05440 0.05594 0.05627 Eigenvalues --- 0.05902 0.06506 0.07231 0.09592 0.12632 Eigenvalues --- 0.15493 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16056 0.16336 0.16579 Eigenvalues --- 0.17610 0.18822 0.19955 0.21916 0.22042 Eigenvalues --- 0.22338 0.22764 0.23230 0.23524 0.23700 Eigenvalues --- 0.23734 0.24341 0.24623 0.24914 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25155 Eigenvalues --- 0.26249 0.27286 0.28085 0.29103 0.29209 Eigenvalues --- 0.30580 0.31250 0.33500 0.33872 0.34422 Eigenvalues --- 0.34481 0.34562 0.34655 0.34658 0.35042 Eigenvalues --- 0.35342 0.35420 0.35420 0.35454 0.35485 Eigenvalues --- 0.35504 0.35656 0.35835 0.35867 0.35939 Eigenvalues --- 0.36012 0.39409 0.41145 0.41729 0.42455 Eigenvalues --- 0.42973 0.43100 0.44903 0.45512 0.46333 Eigenvalues --- 0.46745 0.46809 0.46978 0.47008 0.47666 Eigenvalues --- 0.47853 0.48143 0.48374 0.49274 0.51817 Eigenvalues --- 0.52311 0.53995 0.54421 0.56830 0.59743 Eigenvalues --- 0.63121 0.64321 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.80935671D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32524 0.22694 0.14633 0.30149 Iteration 1 RMS(Cart)= 0.03835628 RMS(Int)= 0.00012694 Iteration 2 RMS(Cart)= 0.00040494 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28090 0.00006 0.00201 0.00000 0.00201 3.28291 R2 3.23807 0.00021 0.00081 0.00000 0.00081 3.23888 R3 2.55737 0.00060 0.00137 0.00000 0.00137 2.55874 R4 2.53655 -0.00117 -0.00339 0.00000 -0.00339 2.53316 R5 2.64915 -0.00074 -0.00306 0.00000 -0.00306 2.64609 R6 1.84532 -0.00041 -0.00273 0.00000 -0.00273 1.84259 R7 2.54857 -0.00066 -0.00031 0.00000 -0.00031 2.54826 R8 2.54135 0.00096 0.00237 0.00000 0.00237 2.54372 R9 2.72997 -0.00115 -0.00343 0.00000 -0.00343 2.72654 R10 2.49562 -0.00006 -0.00026 0.00000 -0.00026 2.49535 R11 2.56516 -0.00022 -0.00043 0.00000 -0.00043 2.56473 R12 2.49635 -0.00163 -0.00287 0.00000 -0.00287 2.49348 R13 2.46386 -0.00032 -0.00118 0.00000 -0.00118 2.46268 R14 2.60362 -0.00049 -0.00063 0.00000 -0.00063 2.60299 R15 2.19646 -0.00063 -0.00047 0.00000 -0.00047 2.19599 R16 2.04424 -0.00014 -0.00025 0.00000 -0.00025 2.04398 R17 2.04284 0.00013 0.00034 0.00000 0.00034 2.04319 R18 2.93462 -0.00053 -0.00000 0.00000 -0.00000 2.93461 R19 2.06186 0.00046 0.00082 0.00000 0.00082 2.06268 R20 2.06176 0.00056 0.00082 0.00000 0.00082 2.06258 R21 2.95743 -0.00039 -0.00063 0.00000 -0.00063 2.95679 R22 2.87878 -0.00001 0.00034 0.00000 0.00034 2.87912 R23 2.89673 0.00010 -0.00016 0.00000 -0.00016 2.89657 R24 2.84189 -0.00047 -0.00108 0.00000 -0.00108 2.84082 R25 2.06637 0.00024 0.00070 0.00000 0.00070 2.06707 R26 2.06430 0.00002 -0.00019 0.00000 -0.00019 2.06411 R27 2.06530 0.00019 0.00027 0.00000 0.00027 2.06557 R28 2.06514 -0.00016 0.00000 0.00000 0.00000 2.06514 R29 2.59060 0.00003 0.00007 0.00000 0.00007 2.59066 R30 2.04207 -0.00011 -0.00020 0.00000 -0.00020 2.04187 R31 2.77624 -0.00012 -0.00022 0.00000 -0.00022 2.77602 R32 2.70020 0.00049 0.00073 0.00000 0.00073 2.70094 R33 2.65025 -0.00060 -0.00096 0.00000 -0.00096 2.64929 R34 2.64929 -0.00081 -0.00102 0.00000 -0.00102 2.64827 R35 2.61662 0.00011 -0.00019 0.00000 -0.00019 2.61643 R36 2.05044 0.00012 0.00039 0.00000 0.00039 2.05083 R37 2.64946 -0.00058 -0.00063 0.00000 -0.00063 2.64883 R38 2.04963 0.00001 0.00018 0.00000 0.00018 2.04981 R39 2.64746 -0.00045 -0.00063 0.00000 -0.00063 2.64683 R40 2.61849 0.00020 -0.00013 0.00000 -0.00013 2.61836 R41 2.04986 -0.00004 0.00012 0.00000 0.00012 2.04998 R42 2.04885 0.00006 0.00009 0.00000 0.00009 2.04893 R43 2.63644 -0.00030 -0.00030 0.00000 -0.00030 2.63614 R44 2.63775 -0.00003 -0.00018 0.00000 -0.00018 2.63758 R45 2.61933 0.00004 0.00041 0.00000 0.00041 2.61974 R46 2.04634 -0.00002 -0.00003 0.00000 -0.00003 2.04631 R47 2.61910 -0.00011 0.00031 0.00000 0.00031 2.61940 R48 2.62800 0.00013 -0.00012 0.00000 -0.00012 2.62788 R49 2.04883 -0.00006 -0.00003 0.00000 -0.00003 2.04880 R50 2.61735 -0.00018 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0.00121 2.10098 A56 2.09360 -0.00043 -0.00235 0.00000 -0.00235 2.09125 A57 2.09308 0.00024 0.00083 0.00000 0.00083 2.09391 A58 2.09520 0.00039 0.00148 0.00000 0.00148 2.09667 A59 2.09490 -0.00063 -0.00230 0.00000 -0.00231 2.09260 A60 2.08951 0.00043 0.00173 0.00000 0.00173 2.09123 A61 2.09381 -0.00045 -0.00234 0.00000 -0.00234 2.09147 A62 2.09987 0.00002 0.00062 0.00000 0.00062 2.10048 A63 2.10834 -0.00002 -0.00022 0.00000 -0.00022 2.10811 A64 2.08320 -0.00027 -0.00184 0.00000 -0.00184 2.08136 A65 2.09162 0.00029 0.00207 0.00000 0.00207 2.09369 A66 2.09994 -0.00022 -0.00056 0.00000 -0.00056 2.09938 A67 2.14050 0.00000 -0.00007 0.00000 -0.00007 2.14043 A68 2.04268 0.00022 0.00058 0.00000 0.00058 2.04326 A69 2.09461 -0.00002 0.00030 0.00000 0.00030 2.09490 A70 2.08694 -0.00013 -0.00147 0.00000 -0.00147 2.08547 A71 2.10164 0.00016 0.00116 0.00000 0.00116 2.10281 A72 2.07040 0.00019 0.00142 0.00000 0.00142 2.07182 A73 2.07626 -0.00007 -0.00011 0.00000 -0.00011 2.07615 A74 2.13653 -0.00012 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D8 0.00302 0.00004 0.00100 0.00000 0.00100 0.00402 D9 3.10557 0.00005 -0.00262 0.00000 -0.00262 3.10295 D10 -0.00495 -0.00002 -0.00090 0.00000 -0.00090 -0.00585 D11 -3.13314 -0.00013 -0.00474 0.00000 -0.00474 -3.13788 D12 -3.10306 -0.00002 0.00337 0.00000 0.00337 -3.09969 D13 0.05194 -0.00013 -0.00047 0.00000 -0.00048 0.05146 D14 -1.58097 -0.00003 -0.00820 0.00000 -0.00820 -1.58917 D15 2.55440 0.00006 -0.00734 0.00000 -0.00734 2.54705 D16 0.51420 -0.00006 -0.00891 0.00000 -0.00891 0.50530 D17 1.51296 -0.00002 -0.01279 0.00000 -0.01279 1.50017 D18 -0.63486 0.00007 -0.01193 0.00000 -0.01193 -0.64679 D19 -2.67505 -0.00005 -0.01349 0.00000 -0.01349 -2.68855 D20 -0.00022 -0.00006 -0.00082 0.00000 -0.00082 -0.00105 D21 3.13304 0.00000 -0.00043 0.00000 -0.00043 3.13262 D22 -0.00261 0.00005 0.00031 0.00000 0.00031 -0.00230 D23 -3.13572 -0.00001 -0.00010 0.00000 -0.00010 -3.13582 D24 0.00442 -0.00002 0.00036 0.00000 0.00036 0.00478 D25 3.13200 0.00010 0.00438 0.00000 0.00438 3.13637 D26 -0.01241 0.00022 0.00369 0.00000 0.00369 -0.00872 D27 -3.12026 -0.00004 -0.00399 0.00000 -0.00399 -3.12425 D28 0.01570 -0.00006 -0.00213 0.00000 -0.00213 0.01358 D29 -3.14065 -0.00008 -0.00285 0.00000 -0.00285 3.13968 D30 0.91627 -0.00015 -0.01504 0.00000 -0.01504 0.90123 D31 3.03623 -0.00031 -0.01617 0.00000 -0.01617 3.02006 D32 -1.13477 0.00007 -0.01500 0.00000 -0.01500 -1.14977 D33 3.04845 -0.00006 -0.01276 0.00000 -0.01276 3.03569 D34 -1.11478 -0.00022 -0.01388 0.00000 -0.01388 -1.12867 D35 0.99740 0.00016 -0.01271 0.00000 -0.01271 0.98469 D36 -1.14615 -0.00010 -0.01288 0.00000 -0.01288 -1.15903 D37 0.97380 -0.00026 -0.01400 0.00000 -0.01400 0.95980 D38 3.08599 0.00012 -0.01283 0.00000 -0.01283 3.07315 D39 -1.07556 0.00057 0.02948 0.00000 0.02948 -1.04608 D40 1.05627 0.00061 0.02734 0.00000 0.02734 1.08362 D41 3.12017 0.00025 0.02694 0.00000 0.02694 -3.13607 D42 3.09373 0.00041 0.02792 0.00000 0.02792 3.12165 D43 -1.05762 0.00046 0.02579 0.00000 0.02579 -1.03184 D44 1.00627 0.00010 0.02539 0.00000 0.02539 1.03166 D45 0.98830 0.00051 0.02794 0.00000 0.02794 1.01624 D46 3.12014 0.00056 0.02581 0.00000 0.02581 -3.13724 D47 -1.09915 0.00020 0.02541 0.00000 0.02541 -1.07374 D48 -0.02217 -0.00001 -0.00297 0.00000 -0.00297 -0.02513 D49 3.13249 0.00016 0.00079 0.00000 0.00080 3.13328 D50 2.05861 0.00035 -0.00118 0.00000 -0.00118 2.05743 D51 -1.06992 0.00052 0.00258 0.00000 0.00258 -1.06734 D52 -2.12125 -0.00017 -0.00052 0.00000 -0.00052 -2.12177 D53 1.03340 0.00000 0.00324 0.00000 0.00324 1.03664 D54 1.01150 -0.00024 -0.00684 0.00000 -0.00684 1.00467 D55 3.10755 -0.00028 -0.00632 0.00000 -0.00632 3.10122 D56 -1.08505 -0.00015 -0.00419 0.00000 -0.00419 -1.08924 D57 -1.13137 0.00001 -0.00318 0.00000 -0.00318 -1.13455 D58 0.96467 -0.00002 -0.00266 0.00000 -0.00266 0.96201 D59 3.05526 0.00011 -0.00053 0.00000 -0.00053 3.05473 D60 3.08861 0.00004 -0.00503 0.00000 -0.00503 3.08358 D61 -1.09853 0.00001 -0.00451 0.00000 -0.00451 -1.10305 D62 0.99206 0.00014 -0.00238 0.00000 -0.00238 0.98968 D63 2.37635 -0.00021 -0.00648 0.00000 -0.00648 2.36987 D64 -0.80197 0.00008 0.00192 0.00000 0.00192 -0.80005 D65 -1.75592 -0.00003 -0.00946 0.00000 -0.00946 -1.76538 D66 1.34895 0.00026 -0.00106 0.00000 -0.00106 1.34789 D67 0.31525 0.00006 -0.00647 0.00000 -0.00647 0.30878 D68 -2.86307 0.00035 0.00193 0.00000 0.00193 -2.86114 D69 -0.01168 -0.00012 -0.00041 0.00000 -0.00041 -0.01209 D70 -3.13735 -0.00010 0.00038 0.00000 0.00038 -3.13697 D71 3.10324 -0.00001 -0.00146 0.00000 -0.00146 3.10178 D72 -0.02243 0.00001 -0.00067 0.00000 -0.00067 -0.02310 D73 2.86722 0.00004 -0.00197 0.00000 -0.00197 2.86525 D74 -0.27608 0.00004 -0.00276 0.00000 -0.00276 -0.27884 D75 -0.29110 0.00002 -0.00279 0.00000 -0.00279 -0.29390 D76 2.84878 0.00001 -0.00358 0.00000 -0.00358 2.84520 D77 3.12892 -0.00001 -0.00159 0.00000 -0.00158 3.12734 D78 -0.03108 -0.00004 -0.00325 0.00000 -0.00325 -0.03433 D79 -0.01098 -0.00001 -0.00080 0.00000 -0.00080 -0.01178 D80 3.11220 -0.00004 -0.00247 0.00000 -0.00247 3.10973 D81 -3.13218 0.00001 0.00165 0.00000 0.00165 -3.13053 D82 0.00116 0.00004 0.00230 0.00000 0.00230 0.00346 D83 0.00774 0.00001 0.00088 0.00000 0.00088 0.00862 D84 3.14108 0.00004 0.00153 0.00000 0.00153 -3.14057 D85 0.00656 -0.00001 -0.00005 0.00000 -0.00005 0.00651 D86 3.13873 -0.00002 -0.00044 0.00000 -0.00044 3.13829 D87 -3.11686 0.00003 0.00161 0.00000 0.00161 -3.11524 D88 0.01531 0.00002 0.00123 0.00000 0.00123 0.01654 D89 3.13956 0.00002 0.00095 0.00000 0.00095 3.14051 D90 0.00121 0.00002 0.00085 0.00000 0.00085 0.00206 D91 0.00736 0.00002 0.00131 0.00000 0.00131 0.00867 D92 -3.13099 0.00002 0.00121 0.00000 0.00121 -3.12978 D93 3.14044 -0.00001 -0.00087 0.00000 -0.00087 3.13957 D94 0.00251 -0.00003 -0.00141 0.00000 -0.00141 0.00110 D95 -0.00440 -0.00001 -0.00077 0.00000 -0.00077 -0.00517 D96 3.14086 -0.00003 -0.00131 0.00000 -0.00131 3.13955 D97 -0.00014 -0.00000 -0.00010 0.00000 -0.00010 -0.00024 D98 -3.13345 -0.00002 -0.00074 0.00000 -0.00074 -3.13419 D99 3.13777 0.00001 0.00044 0.00000 0.00044 3.13820 D100 0.00446 -0.00001 -0.00020 0.00000 -0.00020 0.00426 D101 -3.12666 0.00004 0.00177 0.00000 0.00177 -3.12489 D102 0.01347 0.00002 -0.00093 0.00000 -0.00093 0.01254 D103 0.00258 -0.00011 -0.00179 0.00000 -0.00179 0.00079 D104 -3.14047 -0.00014 -0.00449 0.00000 -0.00450 3.13822 D105 -0.01299 0.00005 -0.00184 0.00000 -0.00184 -0.01483 D106 3.12630 -0.00005 -0.00229 0.00000 -0.00229 3.12401 D107 3.14126 0.00022 0.00182 0.00000 0.00182 -3.14011 D108 -0.00264 0.00011 0.00137 0.00000 0.00137 -0.00127 D109 3.14049 0.00005 0.00098 0.00000 0.00098 3.14147 D110 -0.00101 0.00004 0.00113 0.00000 0.00113 0.00012 D111 0.00037 0.00007 0.00372 0.00000 0.00371 0.00409 D112 -3.14112 0.00006 0.00386 0.00000 0.00386 -3.13727 D113 3.14099 0.00004 0.00023 0.00000 0.00023 3.14122 D114 -0.00004 -0.00003 -0.00063 0.00000 -0.00063 -0.00068 D115 -0.00070 0.00005 0.00009 0.00000 0.00009 -0.00061 D116 3.14145 -0.00002 -0.00077 0.00000 -0.00077 3.14068 D117 0.00071 -0.00005 -0.00055 0.00000 -0.00055 0.00016 D118 -3.13971 -0.00007 -0.00043 0.00000 -0.00043 -3.14015 D119 -3.14145 0.00002 0.00033 0.00000 0.00033 -3.14112 D120 0.00131 -0.00001 0.00044 0.00000 0.00044 0.00176 D121 3.14033 -0.00013 -0.00064 0.00000 -0.00064 3.13969 D122 0.00100 -0.00003 -0.00020 0.00000 -0.00020 0.00080 D123 -0.00241 -0.00011 -0.00075 0.00000 -0.00075 -0.00316 D124 3.14145 -0.00001 -0.00031 0.00000 -0.00031 3.14114 Item Value Threshold Converged? Maximum Force 0.001628 0.000002 NO RMS Force 0.000308 0.000001 NO Maximum Displacement 0.163810 0.000006 NO RMS Displacement 0.038422 0.000004 NO Predicted change in Energy=-8.816803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.955506 6.679982 2 9 0 -2.026685 10.792226 2.799827 3 9 0 2.367378 9.411118 -0.054104 4 8 0 1.082383 8.430664 4.452330 5 7 0 1.119516 11.188092 5.098965 6 7 0 2.098835 10.915866 5.985093 7 7 0 2.743285 12.560505 4.573276 8 7 0 -0.483399 7.382492 6.490041 9 7 0 3.758340 4.227602 11.990593 10 6 0 3.046807 11.763304 5.628896 11 6 0 1.522625 12.165170 4.265447 12 6 0 -0.109946 10.433059 5.108287 13 6 0 -0.057213 9.194741 4.172668 14 6 0 -1.350092 8.336267 4.371833 15 6 0 -1.356804 7.114352 3.446441 16 6 0 -1.468444 7.886001 5.801221 17 6 0 -2.185301 7.265146 8.041011 18 6 0 -0.862571 7.031368 7.766872 19 6 0 2.978268 4.708028 11.275693 20 6 0 0.125090 6.444417 8.682295 21 6 0 -0.112908 6.376938 10.062243 22 6 0 0.816724 5.806716 10.915249 23 6 0 2.015456 5.296254 10.398306 24 6 0 2.268785 5.367277 9.022595 25 6 0 1.329853 5.936695 8.177615 26 6 0 0.055200 9.653818 2.724269 27 6 0 1.174440 9.314937 1.963712 28 6 0 1.280466 9.752176 0.652444 29 6 0 0.303696 10.528273 0.048340 30 6 0 -0.817886 10.873151 0.794611 31 6 0 -0.921483 10.434589 2.104117 32 1 0 3.989981 11.811716 6.156155 33 1 0 0.900641 12.553602 3.470922 34 1 0 0.936020 8.021705 5.325294 35 1 0 -2.213522 8.966064 4.138711 36 1 0 -2.736425 7.050367 8.945246 37 1 0 -1.025538 6.790311 10.479380 38 1 0 0.626633 5.760991 11.982195 39 1 0 3.197689 4.973607 8.623896 40 1 0 1.520598 5.986641 7.111447 41 1 0 1.957806 8.712965 2.407062 42 1 0 0.422470 10.852063 -0.979519 43 1 0 -1.614645 11.477059 0.374454 44 1 0 -0.935215 11.089164 4.825663 45 1 0 -0.260441 10.107222 6.139061 46 1 0 -0.468982 6.503623 3.624930 47 1 0 -2.245249 6.503458 3.625992 48 1 0 -1.360170 7.425701 2.398910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897327 0.000000 3 F 8.712378 5.418503 0.000000 4 O 4.644671 4.239581 4.787531 0.000000 5 N 5.443893 3.916800 5.591862 2.832476 0.000000 6 N 5.907059 5.213552 6.229630 3.091725 1.348479 7 N 7.631094 5.387443 5.610044 4.452954 2.190089 8 N 2.554385 5.256016 7.420788 2.775357 4.357410 9 N 9.343922 12.689798 13.186294 9.036143 10.144277 10 C 7.193820 5.889562 6.187963 4.043483 2.079939 11 C 6.610132 4.078066 5.192007 3.765006 1.346080 12 C 4.094174 3.021900 5.816510 2.421056 1.442823 13 C 4.034852 2.883656 4.877608 1.400251 2.493224 14 C 2.842857 2.993445 5.879100 2.435637 3.841952 15 C 3.708233 3.793890 5.603435 2.948581 5.045627 16 C 1.737241 4.214990 7.164102 2.936475 4.253763 17 C 1.713940 6.319451 9.532208 4.991476 5.913286 18 C 2.541133 6.338039 8.789963 4.089873 5.322100 19 C 8.184996 11.571832 12.282367 8.000667 9.143202 20 C 3.980443 7.624762 9.494938 4.770135 6.027569 21 C 4.697704 8.712060 10.848896 6.092424 7.021410 22 C 6.071197 9.939837 11.650020 6.980329 7.929694 23 C 6.760675 10.211831 11.238721 6.785999 7.974928 24 C 6.291560 9.306125 9.937245 5.628429 7.113197 25 C 4.976737 7.985182 8.994959 4.489863 6.090936 26 C 5.258907 2.374011 3.622766 2.353169 3.020918 27 C 6.421040 3.623351 2.346046 2.642657 3.652607 28 C 7.588599 4.078015 1.340489 4.027997 4.675394 29 C 7.828471 3.615387 2.348897 4.939782 5.158462 30 C 6.911019 2.342784 3.606074 4.791208 4.730769 31 C 5.591252 1.354027 4.064729 3.680395 3.701697 32 H 7.970096 6.964522 6.852958 4.773746 3.121879 33 H 6.810802 3.481674 4.944930 4.242028 2.136129 34 H 4.130477 4.778220 5.737349 0.975057 3.179764 35 H 2.836309 2.272088 6.225947 3.353804 4.119300 36 H 2.450130 7.229897 10.611798 6.055973 6.839804 37 H 4.422246 8.717405 11.372546 6.592376 7.272592 38 H 6.769951 10.801356 12.697485 8.002108 8.779249 39 H 7.117197 9.750394 9.782055 5.816160 7.440683 40 H 4.918028 7.366609 7.986815 3.638157 5.591605 41 H 6.562759 4.511514 2.590851 2.242584 3.751709 42 H 8.862045 4.503932 2.591406 5.983615 6.127541 43 H 7.347491 2.553665 4.506472 5.760517 5.466273 44 H 4.168941 2.320235 6.126589 3.358229 2.075187 45 H 3.498488 3.839184 6.763527 2.731133 2.038225 46 H 4.203991 4.636739 5.480307 2.608603 5.161429 47 H 3.457449 4.373082 6.578293 3.933205 5.952906 48 H 4.602729 3.455208 4.884033 3.345527 5.253068 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 4.405410 6.395099 0.000000 9 N 9.140726 11.201973 7.629007 0.000000 10 C 1.320484 1.357198 5.691700 9.887582 0.000000 11 C 2.202263 1.319492 5.643311 11.299614 2.084135 12 C 2.424996 3.599054 3.369669 10.041786 3.464920 13 C 3.300864 4.396776 2.972558 10.017528 4.284047 14 C 4.599135 5.885618 2.479446 10.051006 5.714676 15 C 5.730420 6.909491 3.177773 10.368248 6.765180 16 C 4.683949 6.410733 1.303192 8.888840 5.954047 17 C 5.992360 8.022279 2.305591 7.755820 7.309356 18 C 5.199422 7.332980 1.377445 6.859573 6.499646 19 C 8.203724 10.326615 6.483699 1.162069 9.037031 20 C 5.582511 7.819559 2.460938 5.390697 6.793397 21 C 6.489748 8.747748 3.729481 4.829569 7.658414 22 C 7.214822 9.462870 4.873998 3.507573 8.270414 23 C 7.145869 9.339702 5.086374 2.591339 8.101463 24 C 6.327886 8.471370 4.248462 3.510932 7.282285 25 C 5.494600 7.672281 2.868120 4.832944 6.587358 26 C 4.049961 4.369606 4.430581 11.358777 4.672954 27 C 4.425945 4.450260 5.193307 11.536718 4.788928 28 C 5.519153 5.039789 6.542489 12.853575 5.650634 29 C 6.214321 5.527803 7.211863 13.937375 6.339760 30 C 5.954007 5.459616 6.688386 13.800550 6.252882 31 C 4.941248 4.903753 5.361301 12.576560 5.471460 32 H 2.099581 2.149521 6.304018 9.571474 1.081630 33 H 3.230929 2.147223 6.145813 12.250449 3.144431 34 H 3.188047 4.942918 1.944217 8.172327 4.306641 35 H 5.080086 6.138304 3.321111 10.943866 6.141356 36 H 6.861802 8.916443 3.348801 7.708704 8.164296 37 H 6.854234 9.076410 4.069326 5.633537 8.052444 38 H 8.043963 10.276462 5.833111 3.486967 9.069147 39 H 6.594028 8.612492 4.889424 3.493637 7.422451 40 H 5.089233 7.152129 2.520029 5.648696 6.156063 41 H 4.204161 4.484754 4.939672 10.733334 4.568446 42 H 7.163805 6.256077 8.285702 14.941062 7.168588 43 H 6.751603 6.147806 7.446180 14.709122 7.029952 44 H 3.252656 3.969875 4.088241 10.974822 4.117784 45 H 2.498759 4.182421 2.756276 9.217427 3.733733 46 H 5.624228 6.921259 2.996911 9.645456 6.636331 47 H 6.626143 7.903837 3.475571 10.544627 7.725508 48 H 6.083311 6.923324 4.184250 11.332580 6.976321 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.365701 1.552931 0.000000 14 C 4.787935 2.544969 1.564667 0.000000 15 C 5.871341 3.915380 2.558195 1.532798 0.000000 16 C 5.442094 2.968700 2.521222 1.503296 2.480503 17 C 7.212062 4.789952 4.818317 3.912512 4.671106 18 C 6.656204 4.382467 4.271661 3.669704 4.349400 19 C 10.337862 8.963812 8.932955 8.919759 9.267169 20 C 7.361295 5.360787 5.285286 4.933087 5.482608 21 C 8.353529 6.402640 6.529181 6.144132 6.771993 22 C 9.227573 7.482150 7.596373 7.342344 7.887790 23 C 9.221542 7.673877 7.632347 7.542345 7.937635 24 C 8.330579 6.829517 6.601631 6.598542 6.876821 25 C 7.357725 5.631259 5.345878 5.236796 5.566778 26 C 3.291725 2.513569 1.523564 2.534808 2.994023 27 C 3.680088 3.576059 2.531976 3.623549 3.667186 28 C 4.351433 4.717137 3.806848 4.770585 4.660442 29 C 4.684998 5.077719 4.349556 5.121766 5.095017 30 C 4.381097 4.393480 3.847981 4.417640 4.631544 31 C 3.693227 3.111854 2.561853 3.119166 3.607674 32 H 3.128506 4.450632 5.211771 6.616565 7.615503 33 H 1.081209 2.863381 3.562566 4.864499 5.889150 34 H 4.316906 2.637378 1.921216 2.496867 3.100068 35 H 4.920277 2.741748 2.168666 1.093847 2.154539 36 H 8.136414 5.750065 5.878267 4.948896 5.669595 37 H 8.602047 6.554125 6.818618 6.308522 7.048189 38 H 10.067994 8.343942 8.558446 8.273881 8.867058 39 H 8.574409 7.287356 6.944479 7.076004 7.220266 40 H 6.802495 5.142174 4.627939 4.611626 4.794106 41 H 3.944704 3.811947 2.722090 3.865801 3.823940 42 H 5.517632 6.125392 5.433401 6.173182 6.060150 43 H 5.045373 5.075749 4.696914 5.090540 5.341984 44 H 2.740914 1.091522 2.187722 2.820732 4.228370 45 H 3.305284 1.091473 2.177298 2.728868 4.172468 46 H 6.035716 4.215414 2.776992 2.166287 1.092281 47 H 6.830868 4.711527 3.511319 2.171813 1.093053 48 H 5.852950 4.236506 2.823724 2.172937 1.092826 16 17 18 19 20 16 C 0.000000 17 C 2.432284 0.000000 18 C 2.227389 1.370919 0.000000 19 C 7.735800 6.607909 5.697523 0.000000 20 C 3.594176 2.534314 1.469008 4.228638 0.000000 21 C 4.719222 3.028053 2.501800 3.716596 1.401946 22 C 5.974839 4.404590 3.772543 2.451388 2.423036 23 C 6.322780 5.203819 4.268267 1.429274 2.799367 24 C 5.539684 4.940070 3.761838 2.452432 2.423110 25 C 4.156622 3.760286 2.484701 3.718196 1.401405 26 C 3.861903 6.244465 5.757376 10.302039 6.767807 27 C 4.873723 7.240378 6.560546 10.544686 7.381083 28 C 6.127725 8.531576 7.912678 11.881892 8.760974 29 C 6.574018 8.984759 8.553610 12.926021 9.552746 30 C 5.866211 8.209619 7.960761 12.738626 9.094968 31 C 4.523610 6.847578 6.606980 11.494319 7.764613 32 H 6.732877 7.896714 6.999528 8.814512 7.080019 33 H 5.729690 7.640452 7.215203 11.259840 8.067343 34 H 2.454867 4.205966 3.190141 7.110448 3.796696 35 H 2.117927 4.256979 4.328009 9.799084 5.698417 36 H 3.491555 1.080513 2.213652 6.601155 2.936764 37 H 4.825129 2.741561 2.728070 4.582628 2.161736 38 H 6.863633 5.069752 4.647638 2.671715 3.407045 39 H 6.182421 5.879412 4.631909 2.674080 3.406987 40 H 3.776061 4.028940 2.683381 4.593538 2.150480 41 H 4.893197 7.141632 6.285687 9.784348 6.919806 42 H 7.638817 10.051687 9.630597 13.945303 10.623862 43 H 6.508984 8.765954 8.658962 13.629073 9.867846 44 H 3.390619 5.150174 5.012154 9.881150 6.129562 45 H 2.550928 3.924271 3.531743 8.125609 4.475803 46 H 2.765165 4.798692 4.193937 8.581483 5.092481 47 H 2.691927 4.480643 4.397428 9.435392 5.584639 48 H 3.435013 5.704378 5.405378 10.247197 6.530684 21 22 23 24 25 21 C 0.000000 22 C 1.384554 0.000000 23 C 2.410549 1.401698 0.000000 24 C 2.787964 2.425639 1.400643 0.000000 25 C 2.413958 2.788339 2.410744 1.385576 0.000000 26 C 8.038162 9.081424 9.040011 7.933681 6.721661 27 C 8.710644 9.621102 9.380805 8.161461 7.074551 28 C 10.093465 11.004857 10.741381 9.500712 8.437329 29 C 10.848290 11.859427 11.722881 10.537300 9.392587 30 C 10.324821 11.435385 11.461264 10.370241 9.137294 31 C 8.969398 10.103199 10.189292 9.149907 7.885870 32 H 7.850353 8.293284 8.021586 7.260151 6.758584 33 H 9.089772 10.047164 10.094580 9.183471 8.131459 34 H 5.122909 6.013984 5.859072 4.742603 3.555012 35 H 6.797380 8.067548 8.398469 7.542855 6.168089 36 H 2.929852 4.248817 5.269598 5.281184 4.285340 37 H 1.085253 2.133395 3.389163 3.872959 3.402153 38 H 2.147680 1.084712 2.157200 3.407478 3.873011 39 H 3.872755 3.407838 2.156457 1.084804 2.148375 40 H 3.395271 3.872560 3.394843 2.143800 1.084248 41 H 8.267205 9.062980 8.691215 7.419947 6.434383 42 H 11.926185 12.926580 12.761643 11.555693 10.432512 43 H 11.050778 12.213628 12.323051 11.278333 10.012743 44 H 7.092463 8.249642 8.562629 7.785874 6.550881 45 H 5.415546 6.516641 6.816619 6.097445 4.906937 46 H 6.448397 7.435554 7.314970 6.158038 4.927895 47 H 6.781461 7.936901 8.091674 7.126762 5.815483 48 H 7.834681 8.938009 8.939784 7.828130 6.545746 26 27 28 29 30 26 C 0.000000 27 C 1.394986 0.000000 28 C 2.409027 1.386305 0.000000 29 C 2.826131 2.428791 1.386128 0.000000 30 C 2.443897 2.786430 2.383249 1.390613 0.000000 31 C 1.395745 2.380384 2.724265 2.395007 1.384873 32 H 5.649501 5.633627 6.471013 7.248539 7.262413 33 H 3.111432 3.582680 3.992001 4.021488 3.597206 34 H 3.194521 3.609644 4.994867 5.876134 5.633296 35 H 2.760570 4.041116 4.997997 5.050546 4.094849 36 H 7.298745 8.316548 9.602382 10.024625 9.204745 37 H 8.337230 9.150423 10.519456 11.160009 10.512253 38 H 10.059315 10.644277 12.029975 12.854888 12.384783 39 H 8.159975 8.203581 9.489705 10.619306 10.593732 40 H 5.902788 6.139753 7.480350 8.484972 8.321593 41 H 2.146098 1.082863 2.148821 3.405142 3.869221 42 H 3.910081 3.404530 2.146908 1.084178 2.164824 43 H 3.410898 3.870337 3.381445 2.164850 1.084464 44 H 2.730750 3.973574 4.910452 4.967123 4.038541 45 H 3.459192 4.485548 5.709940 6.131265 5.427757 46 H 3.318084 3.655676 4.738073 5.439378 5.217779 47 H 4.003740 4.728834 5.641526 5.957839 5.398917 48 H 2.659630 3.191059 3.928815 4.233152 3.840932 31 32 33 34 35 31 C 0.000000 32 H 6.514444 0.000000 33 H 3.111030 4.159915 0.000000 34 H 4.432642 4.937731 4.896737 0.000000 35 H 2.822322 7.116970 4.797330 3.495627 0.000000 36 H 7.845255 8.700231 8.572168 5.247324 5.200587 37 H 9.134365 8.310248 9.275999 5.650544 6.808031 38 H 11.037011 9.047991 10.892952 7.037108 8.936398 39 H 9.449732 7.312811 9.449120 5.028600 8.083180 40 H 7.128911 6.398588 7.534105 2.770120 5.626524 41 H 3.368393 5.271403 4.123091 3.168275 4.523565 42 H 3.389588 8.035292 4.788560 6.930031 6.058195 43 H 2.135169 8.059274 4.132036 6.554096 4.564359 44 H 2.799191 5.152654 2.711138 3.627734 2.571677 45 H 4.101820 4.579485 3.801559 2.538330 3.019630 46 H 4.239119 7.380061 6.204984 2.677656 3.061210 47 H 4.418400 8.570731 6.820917 3.913206 2.515615 48 H 3.054956 7.872619 5.705772 3.767152 2.475446 36 37 38 39 40 36 H 0.000000 37 H 2.312645 0.000000 38 H 4.711232 2.459191 0.000000 39 H 6.295229 4.957709 4.302148 0.000000 40 H 4.755689 4.297868 4.957245 2.475151 0.000000 41 H 8.218752 8.818121 10.107885 7.359968 5.454836 42 H 11.087492 12.243403 13.927194 11.596709 9.504839 43 H 9.711460 11.154469 13.131504 11.554511 9.239130 44 H 6.043774 7.103014 9.057855 8.301054 6.106682 45 H 4.832136 5.515944 7.336132 6.669863 4.593128 46 H 5.809130 6.882981 8.461427 6.385537 4.047407 47 H 5.369807 6.966987 8.867079 7.546195 5.157238 48 H 6.699960 8.112317 9.927638 8.095511 5.707690 41 42 43 44 45 41 H 0.000000 42 H 4.289747 0.000000 43 H 4.953193 2.524620 0.000000 44 H 4.457075 5.966546 4.519441 0.000000 45 H 4.559867 7.189947 6.077912 1.773286 0.000000 46 H 3.500528 6.395668 6.050884 4.763015 4.398894 47 H 4.902386 6.872978 5.975522 4.917733 4.821006 48 H 3.558944 5.131427 4.536152 4.414824 4.731669 46 47 48 46 H 0.000000 47 H 1.776268 0.000000 48 H 1.774139 1.771900 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312393 0.0724675 0.0654794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8241016996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000844 0.002950 -0.002427 Rot= 1.000000 -0.000030 -0.000040 -0.000122 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2797 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1105 310. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74189155 A.U. after 10 cycles NFock= 10 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 0.000131352 0.000128798 -0.000025469 2 9 0.000088354 0.000155282 0.000036889 3 9 0.000128359 -0.000046061 -0.000075379 4 8 0.000151292 0.000316623 0.000082064 5 7 0.000414810 -0.000041260 0.000191318 6 7 -0.000053094 -0.000215568 0.000077067 7 7 0.000111411 0.000119433 -0.000080407 8 7 0.000172907 0.000132617 0.000036447 9 7 -0.000000766 0.000059968 -0.000055473 10 6 -0.000350690 0.000080231 -0.000194990 11 6 -0.000154687 -0.000029063 0.000148419 12 6 0.000032258 -0.000151840 -0.000197608 13 6 -0.000271595 0.000003700 -0.000081693 14 6 0.000208332 0.000099284 0.000117857 15 6 0.000011907 -0.000027686 0.000058835 16 6 -0.000419195 -0.000057991 -0.000055755 17 6 0.000014318 -0.000068843 -0.000089877 18 6 0.000109476 -0.000006916 -0.000005900 19 6 0.000029514 -0.000130372 0.000141397 20 6 0.000097954 -0.000026108 -0.000023960 21 6 0.000010782 -0.000011075 -0.000144202 22 6 0.000132173 -0.000051769 -0.000043770 23 6 -0.000048015 0.000071659 -0.000049457 24 6 -0.000014492 -0.000013179 0.000126733 25 6 -0.000193637 0.000097084 0.000025270 26 6 -0.000081357 -0.000145995 -0.000091134 27 6 0.000047055 0.000040488 0.000069251 28 6 -0.000263475 0.000125312 0.000148023 29 6 0.000162047 -0.000077755 -0.000097310 30 6 -0.000031823 -0.000021466 0.000085701 31 6 -0.000033922 0.000080952 -0.000005724 32 1 -0.000027028 -0.000010594 -0.000011027 33 1 0.000042824 0.000014425 -0.000050550 34 1 -0.000056315 -0.000371938 0.000072953 35 1 0.000039944 -0.000010136 0.000005230 36 1 -0.000026171 0.000017402 -0.000038999 37 1 -0.000008514 0.000000604 -0.000010904 38 1 0.000026324 -0.000008811 -0.000012813 39 1 -0.000018936 0.000009767 0.000028786 40 1 -0.000006581 0.000011421 -0.000009841 41 1 0.000002644 -0.000002498 -0.000016817 42 1 -0.000020099 0.000007379 0.000024293 43 1 0.000001236 -0.000000192 -0.000008063 44 1 -0.000029669 0.000112768 -0.000133875 45 1 -0.000050656 -0.000052078 0.000087674 46 1 0.000013280 -0.000027291 -0.000009800 47 1 -0.000014926 -0.000047260 0.000015883 48 1 -0.000004912 -0.000031456 0.000040707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419195 RMS 0.000111814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353464 RMS 0.000090384 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.23D-05 DEPred=-8.82D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.7178D-01 3.4361D-01 Trust test= 9.34D-01 RLast= 1.15D-01 DXMaxT set to 1.72D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00540 0.00696 0.00862 Eigenvalues --- 0.01122 0.01176 0.01281 0.01512 0.01656 Eigenvalues --- 0.01702 0.01718 0.01759 0.01802 0.01889 Eigenvalues --- 0.02015 0.02080 0.02085 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02188 0.02213 Eigenvalues --- 0.02217 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02358 0.02478 Eigenvalues --- 0.02511 0.02534 0.02562 0.04202 0.04507 Eigenvalues --- 0.04917 0.05393 0.05446 0.05601 0.05629 Eigenvalues --- 0.05903 0.06604 0.07211 0.09583 0.12707 Eigenvalues --- 0.15655 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16363 0.16602 Eigenvalues --- 0.17526 0.18794 0.19922 0.21909 0.22020 Eigenvalues --- 0.22354 0.22833 0.23201 0.23515 0.23714 Eigenvalues --- 0.23751 0.24280 0.24628 0.24851 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25113 Eigenvalues --- 0.26084 0.26418 0.27441 0.29173 0.29337 Eigenvalues --- 0.30679 0.30815 0.33453 0.33983 0.34429 Eigenvalues --- 0.34487 0.34553 0.34592 0.34660 0.35251 Eigenvalues --- 0.35337 0.35416 0.35420 0.35454 0.35487 Eigenvalues --- 0.35501 0.35660 0.35830 0.35853 0.35949 Eigenvalues --- 0.36051 0.39364 0.41069 0.41729 0.42445 Eigenvalues --- 0.42952 0.43116 0.45211 0.45513 0.45914 Eigenvalues --- 0.46743 0.46779 0.47008 0.47010 0.47642 Eigenvalues --- 0.47818 0.48134 0.48203 0.49226 0.52049 Eigenvalues --- 0.52245 0.53985 0.54417 0.56994 0.59363 Eigenvalues --- 0.62711 0.63781 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.68643091D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63960 -0.46760 -0.24457 -0.64823 Iteration 1 RMS(Cart)= 0.01252135 RMS(Int)= 0.00005779 Iteration 2 RMS(Cart)= 0.00008974 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28291 -0.00020 -0.00005 -0.00167 -0.00172 3.28119 R2 3.23888 0.00002 -0.00006 -0.00001 -0.00007 3.23881 R3 2.55874 -0.00001 -0.00007 -0.00041 -0.00048 2.55825 R4 2.53316 0.00016 0.00016 0.00133 0.00149 2.53465 R5 2.64609 0.00014 0.00015 0.00115 0.00129 2.64738 R6 1.84259 0.00023 0.00008 0.00174 0.00182 1.84441 R7 2.54826 -0.00020 0.00007 -0.00076 -0.00068 2.54757 R8 2.54372 -0.00003 -0.00015 -0.00055 -0.00070 2.54302 R9 2.72654 -0.00005 0.00017 0.00084 0.00101 2.72755 R10 2.49535 0.00002 0.00002 0.00008 0.00010 2.49545 R11 2.56473 -0.00003 0.00002 0.00009 0.00011 2.56484 R12 2.49348 -0.00011 0.00020 0.00020 0.00040 2.49388 R13 2.46268 0.00006 0.00003 0.00067 0.00071 2.46338 R14 2.60299 -0.00012 0.00003 -0.00002 0.00001 2.60301 R15 2.19599 -0.00006 0.00003 0.00007 0.00010 2.19609 R16 2.04398 -0.00003 0.00003 -0.00016 -0.00013 2.04386 R17 2.04319 0.00002 -0.00001 -0.00008 -0.00009 2.04310 R18 2.93461 -0.00024 -0.00001 -0.00084 -0.00085 2.93376 R19 2.06268 0.00012 -0.00005 0.00015 0.00010 2.06278 R20 2.06258 0.00011 -0.00003 -0.00005 -0.00008 2.06250 R21 2.95679 -0.00026 -0.00008 -0.00030 -0.00038 2.95641 R22 2.87912 -0.00003 0.00006 -0.00096 -0.00090 2.87822 R23 2.89657 0.00004 0.00000 0.00018 0.00018 2.89675 R24 2.84082 -0.00024 -0.00001 0.00006 0.00004 2.84086 R25 2.06707 -0.00004 -0.00005 -0.00021 -0.00025 2.06682 R26 2.06411 0.00002 0.00001 0.00008 0.00010 2.06421 R27 2.06557 0.00004 -0.00003 0.00012 0.00010 2.06567 R28 2.06514 -0.00005 0.00000 -0.00014 -0.00014 2.06501 R29 2.59066 0.00006 0.00001 -0.00004 -0.00003 2.59063 R30 2.04187 -0.00002 0.00002 -0.00007 -0.00005 2.04182 R31 2.77602 -0.00002 -0.00000 0.00013 0.00013 2.77615 R32 2.70094 0.00010 -0.00005 0.00014 0.00008 2.70102 R33 2.64929 -0.00010 0.00007 -0.00007 -0.00000 2.64929 R34 2.64827 -0.00018 0.00008 -0.00026 -0.00018 2.64809 R35 2.61643 0.00008 -0.00000 0.00031 0.00031 2.61673 R36 2.05083 0.00000 -0.00002 -0.00011 -0.00013 2.05071 R37 2.64883 -0.00015 0.00006 -0.00033 -0.00027 2.64856 R38 2.04981 -0.00002 -0.00000 -0.00013 -0.00014 2.04967 R39 2.64683 -0.00009 0.00005 -0.00014 -0.00009 2.64674 R40 2.61836 0.00010 -0.00001 0.00036 0.00035 2.61871 R41 2.04998 -0.00003 0.00000 -0.00017 -0.00017 2.04981 R42 2.04893 0.00001 -0.00000 -0.00002 -0.00002 2.04891 R43 2.63614 -0.00006 0.00004 -0.00023 -0.00020 2.63595 R44 2.63758 0.00005 0.00001 0.00011 0.00012 2.63770 R45 2.61974 -0.00005 -0.00001 -0.00034 -0.00034 2.61939 R46 2.04631 -0.00000 -0.00000 0.00005 0.00005 2.04636 R47 2.61940 -0.00010 -0.00001 -0.00033 -0.00034 2.61907 R48 2.62788 0.00007 -0.00000 0.00026 0.00026 2.62814 R49 2.04880 -0.00002 0.00001 -0.00009 -0.00008 2.04872 R50 2.61703 -0.00003 0.00002 0.00005 0.00006 2.61710 R51 2.04934 0.00000 -0.00000 -0.00002 -0.00002 2.04932 A1 1.56415 -0.00009 0.00002 0.00005 0.00007 1.56422 A2 1.86034 0.00020 -0.00023 -0.00123 -0.00145 1.85889 A3 1.91342 0.00018 -0.00007 0.00168 0.00162 1.91503 A4 2.10477 0.00011 0.00021 0.00099 0.00119 2.10596 A5 2.26404 -0.00029 -0.00013 -0.00252 -0.00266 2.26138 A6 1.78703 -0.00027 0.00022 -0.00261 -0.00239 1.78463 A7 1.78478 -0.00020 0.00014 -0.00217 -0.00203 1.78275 A8 1.96100 -0.00004 -0.00008 0.00041 0.00033 1.96132 A9 2.01111 0.00026 -0.00025 0.00281 0.00256 2.01367 A10 2.12144 -0.00014 0.00012 -0.00159 -0.00147 2.11997 A11 2.15061 -0.00012 0.00013 -0.00122 -0.00109 2.14952 A12 1.92843 0.00003 -0.00004 0.00029 0.00025 1.92868 A13 2.14543 0.00004 -0.00003 0.00054 0.00050 2.14593 A14 2.20928 -0.00007 0.00008 -0.00084 -0.00077 2.20851 A15 1.96542 0.00015 -0.00007 0.00152 0.00145 1.96687 A16 1.90502 -0.00010 -0.00013 -0.00209 -0.00222 1.90280 A17 1.85440 0.00000 0.00018 0.00016 0.00035 1.85475 A18 1.92729 -0.00003 0.00007 0.00074 0.00081 1.92810 A19 1.91305 -0.00007 0.00003 -0.00092 -0.00089 1.91216 A20 1.89623 0.00005 -0.00008 0.00053 0.00045 1.89669 A21 1.92030 0.00012 -0.00008 -0.00084 -0.00092 1.91937 A22 1.92588 -0.00011 -0.00018 0.00145 0.00127 1.92715 A23 1.86946 -0.00003 0.00019 -0.00041 -0.00022 1.86924 A24 1.91002 -0.00016 -0.00010 -0.00071 -0.00081 1.90922 A25 1.91240 -0.00010 0.00001 0.00032 0.00033 1.91273 A26 1.92548 0.00028 0.00016 0.00019 0.00036 1.92584 A27 1.94352 0.00020 0.00003 0.00113 0.00116 1.94468 A28 1.92881 -0.00029 -0.00026 0.00025 -0.00001 1.92881 A29 1.88516 0.00004 0.00013 -0.00034 -0.00021 1.88495 A30 1.91233 0.00000 0.00002 -0.00079 -0.00078 1.91155 A31 1.90378 -0.00004 0.00000 -0.00023 -0.00022 1.90355 A32 1.88909 0.00008 0.00009 -0.00005 0.00004 1.88914 A33 1.92145 0.00002 0.00011 0.00078 0.00089 1.92234 A34 1.92828 0.00001 -0.00011 -0.00025 -0.00036 1.92793 A35 1.93007 0.00002 0.00003 -0.00006 -0.00003 1.93004 A36 1.89793 -0.00003 -0.00004 -0.00041 -0.00044 1.89749 A37 1.89488 -0.00002 0.00006 0.00012 0.00018 1.89505 A38 1.89039 -0.00001 -0.00004 -0.00021 -0.00025 1.89014 A39 1.98169 0.00012 0.00005 -0.00002 0.00002 1.98171 A40 2.13747 0.00023 0.00014 0.00165 0.00178 2.13925 A41 2.16373 -0.00035 -0.00015 -0.00167 -0.00183 2.16190 A42 1.92736 0.00008 -0.00003 0.00050 0.00047 1.92783 A43 2.10883 -0.00008 -0.00005 -0.00091 -0.00096 2.10787 A44 2.24667 0.00001 0.00008 0.00047 0.00055 2.24722 A45 1.99050 -0.00008 0.00005 -0.00096 -0.00091 1.98959 A46 2.08796 -0.00001 -0.00002 0.00056 0.00054 2.08850 A47 2.20461 0.00008 -0.00003 0.00040 0.00036 2.20497 A48 2.11586 0.00003 -0.00005 -0.00029 -0.00034 2.11552 A49 2.09247 0.00001 -0.00001 0.00042 0.00042 2.09289 A50 2.07485 -0.00004 0.00006 -0.00014 -0.00008 2.07477 A51 2.10861 0.00003 -0.00003 0.00012 0.00009 2.10870 A52 2.09759 -0.00003 0.00008 0.00008 0.00016 2.09775 A53 2.07682 -0.00000 -0.00004 -0.00020 -0.00024 2.07657 A54 2.09091 0.00003 -0.00007 -0.00014 -0.00021 2.09070 A55 2.10098 0.00001 -0.00007 -0.00018 -0.00025 2.10073 A56 2.09125 -0.00004 0.00014 0.00033 0.00047 2.09172 A57 2.09391 0.00002 -0.00006 -0.00005 -0.00011 2.09380 A58 2.09667 0.00005 -0.00009 -0.00015 -0.00024 2.09643 A59 2.09260 -0.00008 0.00014 0.00021 0.00035 2.09295 A60 2.09123 0.00005 -0.00010 -0.00019 -0.00029 2.09094 A61 2.09147 -0.00004 0.00014 0.00033 0.00047 2.09193 A62 2.10048 -0.00001 -0.00004 -0.00014 -0.00017 2.10031 A63 2.10811 0.00001 0.00000 0.00015 0.00015 2.10826 A64 2.08136 -0.00002 0.00009 0.00050 0.00059 2.08195 A65 2.09369 0.00001 -0.00010 -0.00065 -0.00074 2.09294 A66 2.09938 -0.00010 0.00008 -0.00058 -0.00050 2.09888 A67 2.14043 0.00008 -0.00001 0.00035 0.00033 2.14076 A68 2.04326 0.00002 -0.00006 0.00018 0.00012 2.04339 A69 2.09490 -0.00002 0.00000 -0.00033 -0.00033 2.09457 A70 2.08547 0.00002 0.00008 0.00060 0.00067 2.08613 A71 2.10281 -0.00001 -0.00007 -0.00026 -0.00033 2.10248 A72 2.07182 -0.00004 -0.00006 -0.00064 -0.00071 2.07111 A73 2.07615 -0.00002 0.00001 -0.00004 -0.00003 2.07612 A74 2.13522 0.00006 0.00006 0.00068 0.00074 2.13596 A75 2.06386 -0.00004 -0.00005 -0.00049 -0.00054 2.06332 A76 2.09809 0.00004 0.00010 0.00090 0.00099 2.09909 A77 2.12124 -0.00000 -0.00005 -0.00041 -0.00046 2.12078 A78 2.08201 0.00001 0.00001 0.00014 0.00014 2.08216 A79 2.12088 -0.00002 -0.00006 -0.00046 -0.00053 2.12035 A80 2.08029 0.00000 0.00005 0.00033 0.00038 2.08068 A81 2.08360 0.00004 -0.00004 -0.00003 -0.00008 2.08353 A82 2.05247 -0.00000 0.00000 0.00021 0.00020 2.05267 A83 2.14711 -0.00004 0.00004 -0.00018 -0.00014 2.14698 A84 3.13949 0.00007 0.00015 0.00271 0.00286 3.14236 A85 3.14473 -0.00008 -0.00018 -0.00190 -0.00208 3.14265 D1 0.00162 -0.00009 -0.00006 -0.00210 -0.00216 -0.00054 D2 3.11759 -0.00002 0.00016 -0.00341 -0.00325 3.11434 D3 0.00590 0.00007 0.00005 0.00236 0.00240 0.00830 D4 -3.11051 0.00002 -0.00008 0.00003 -0.00004 -3.11055 D5 1.22191 0.00013 0.00150 0.01953 0.02103 1.24294 D6 -0.88742 0.00032 0.00179 0.02002 0.02182 -0.86561 D7 -2.98381 0.00006 0.00158 0.01921 0.02079 -2.96302 D8 0.00402 0.00002 -0.00002 0.00002 -0.00000 0.00402 D9 3.10295 0.00003 0.00002 0.00335 0.00340 3.10634 D10 -0.00585 -0.00001 0.00007 0.00000 0.00007 -0.00578 D11 -3.13788 -0.00002 0.00019 0.00135 0.00154 -3.13634 D12 -3.09969 -0.00003 -0.00002 -0.00385 -0.00386 -3.10355 D13 0.05146 -0.00005 0.00011 -0.00251 -0.00240 0.04907 D14 -1.58917 0.00002 0.00024 0.00536 0.00560 -1.58358 D15 2.54705 0.00003 0.00030 0.00487 0.00517 2.55222 D16 0.50530 0.00001 0.00036 0.00521 0.00557 0.51086 D17 1.50017 0.00005 0.00032 0.00957 0.00989 1.51006 D18 -0.64679 0.00006 0.00038 0.00909 0.00946 -0.63732 D19 -2.68855 0.00004 0.00043 0.00943 0.00986 -2.67868 D20 -0.00105 -0.00003 -0.00002 -0.00005 -0.00007 -0.00112 D21 3.13262 0.00000 0.00001 0.00041 0.00042 3.13304 D22 -0.00230 0.00002 0.00006 0.00006 0.00012 -0.00219 D23 -3.13582 -0.00001 0.00003 -0.00041 -0.00038 -3.13620 D24 0.00478 -0.00001 -0.00007 -0.00004 -0.00012 0.00466 D25 3.13637 0.00000 -0.00020 -0.00144 -0.00164 3.13474 D26 -0.00872 0.00007 0.00006 0.00122 0.00129 -0.00743 D27 -3.12425 -0.00000 -0.00016 0.00249 0.00233 -3.12192 D28 0.01358 -0.00002 -0.00003 0.00065 0.00062 0.01420 D29 3.13968 -0.00002 0.00004 0.00034 0.00037 3.14005 D30 0.90123 0.00007 0.00186 -0.00718 -0.00531 0.89592 D31 3.02006 -0.00010 0.00152 -0.00636 -0.00484 3.01522 D32 -1.14977 0.00009 0.00167 -0.00637 -0.00470 -1.15447 D33 3.03569 0.00002 0.00169 -0.00826 -0.00657 3.02912 D34 -1.12867 -0.00014 0.00134 -0.00744 -0.00610 -1.13477 D35 0.98469 0.00005 0.00149 -0.00745 -0.00596 0.97873 D36 -1.15903 0.00002 0.00165 -0.00772 -0.00607 -1.16510 D37 0.95980 -0.00014 0.00131 -0.00691 -0.00560 0.95420 D38 3.07315 0.00004 0.00146 -0.00691 -0.00546 3.06770 D39 -1.04608 0.00007 -0.00108 0.00286 0.00178 -1.04431 D40 1.08362 0.00001 -0.00123 0.00280 0.00157 1.08519 D41 -3.13607 -0.00004 -0.00119 0.00268 0.00149 -3.13458 D42 3.12165 0.00009 -0.00079 0.00343 0.00264 3.12429 D43 -1.03184 0.00003 -0.00094 0.00337 0.00244 -1.02940 D44 1.03166 -0.00001 -0.00090 0.00326 0.00236 1.03401 D45 1.01624 0.00014 -0.00085 0.00337 0.00252 1.01876 D46 -3.13724 0.00008 -0.00100 0.00331 0.00231 -3.13493 D47 -1.07374 0.00004 -0.00096 0.00319 0.00223 -1.07151 D48 -0.02513 0.00006 0.00093 0.01478 0.01571 -0.00943 D49 3.13328 0.00014 0.00087 0.01760 0.01847 -3.13144 D50 2.05743 0.00013 0.00095 0.01371 0.01466 2.07209 D51 -1.06734 0.00021 0.00089 0.01653 0.01742 -1.04992 D52 -2.12177 0.00005 0.00094 0.01316 0.01410 -2.10767 D53 1.03664 0.00013 0.00088 0.01598 0.01686 1.05350 D54 1.00467 -0.00013 0.00010 -0.00016 -0.00006 1.00460 D55 3.10122 -0.00014 0.00005 -0.00032 -0.00027 3.10095 D56 -1.08924 -0.00013 -0.00006 -0.00078 -0.00084 -1.09007 D57 -1.13455 0.00010 0.00039 -0.00069 -0.00029 -1.13484 D58 0.96201 0.00009 0.00035 -0.00085 -0.00050 0.96151 D59 3.05473 0.00010 0.00024 -0.00131 -0.00107 3.05366 D60 3.08358 0.00002 0.00028 -0.00004 0.00025 3.08383 D61 -1.10305 0.00001 0.00024 -0.00020 0.00004 -1.10301 D62 0.98968 0.00002 0.00013 -0.00065 -0.00053 0.98915 D63 2.36987 -0.00006 0.00067 0.00194 0.00261 2.37248 D64 -0.80005 0.00002 0.00092 0.00053 0.00145 -0.79860 D65 -1.76538 0.00001 0.00054 0.00299 0.00354 -1.76184 D66 1.34789 0.00009 0.00079 0.00158 0.00237 1.35026 D67 0.30878 0.00002 0.00061 0.00224 0.00284 0.31162 D68 -2.86114 0.00009 0.00086 0.00083 0.00168 -2.85946 D69 -0.01209 -0.00005 -0.00002 -0.00221 -0.00223 -0.01432 D70 -3.13697 -0.00005 -0.00009 -0.00188 -0.00197 -3.13894 D71 3.10178 0.00001 0.00011 0.00032 0.00043 3.10222 D72 -0.02310 0.00001 0.00004 0.00066 0.00070 -0.02240 D73 2.86525 0.00002 0.00007 0.00242 0.00249 2.86774 D74 -0.27884 0.00002 0.00011 0.00271 0.00283 -0.27602 D75 -0.29390 0.00002 0.00014 0.00206 0.00220 -0.29170 D76 2.84520 0.00002 0.00019 0.00235 0.00253 2.84773 D77 3.12734 0.00001 0.00007 0.00077 0.00084 3.12818 D78 -0.03433 0.00000 0.00017 0.00104 0.00121 -0.03312 D79 -0.01178 0.00000 0.00002 0.00049 0.00051 -0.01127 D80 3.10973 0.00000 0.00012 0.00076 0.00088 3.11061 D81 -3.13053 -0.00000 -0.00008 -0.00067 -0.00075 -3.13128 D82 0.00346 0.00000 -0.00011 -0.00075 -0.00086 0.00261 D83 0.00862 -0.00000 -0.00003 -0.00039 -0.00042 0.00820 D84 -3.14057 0.00000 -0.00006 -0.00047 -0.00053 -3.14110 D85 0.00651 -0.00000 0.00001 -0.00018 -0.00017 0.00634 D86 3.13829 -0.00000 0.00004 -0.00014 -0.00010 3.13819 D87 -3.11524 -0.00000 -0.00009 -0.00045 -0.00054 -3.11578 D88 0.01654 -0.00000 -0.00006 -0.00041 -0.00047 0.01607 D89 3.14051 0.00000 -0.00003 -0.00037 -0.00040 3.14011 D90 0.00206 0.00000 -0.00004 -0.00022 -0.00026 0.00180 D91 0.00867 0.00000 -0.00006 -0.00041 -0.00047 0.00820 D92 -3.12978 0.00000 -0.00006 -0.00026 -0.00033 -3.13011 D93 3.13957 0.00000 0.00002 0.00046 0.00048 3.14005 D94 0.00110 -0.00000 0.00006 0.00039 0.00045 0.00156 D95 -0.00517 -0.00000 0.00003 0.00032 0.00034 -0.00483 D96 3.13955 -0.00000 0.00007 0.00024 0.00031 3.13986 D97 -0.00024 -0.00000 0.00001 -0.00001 0.00000 -0.00024 D98 -3.13419 -0.00000 0.00004 0.00007 0.00010 -3.13408 D99 3.13820 0.00000 -0.00004 0.00007 0.00004 3.13824 D100 0.00426 -0.00000 -0.00001 0.00014 0.00014 0.00440 D101 -3.12489 0.00001 -0.00007 0.00078 0.00071 -3.12418 D102 0.01254 0.00004 0.00014 0.00215 0.00229 0.01482 D103 0.00079 -0.00006 -0.00001 -0.00188 -0.00190 -0.00111 D104 3.13822 -0.00004 0.00020 -0.00052 -0.00032 3.13790 D105 -0.01483 0.00007 0.00015 0.00188 0.00203 -0.01280 D106 3.12401 -0.00002 0.00007 -0.00057 -0.00050 3.12351 D107 -3.14011 0.00015 0.00009 0.00462 0.00471 -3.13540 D108 -0.00127 0.00006 0.00000 0.00217 0.00218 0.00091 D109 3.14147 0.00002 -0.00002 0.00061 0.00060 -3.14112 D110 0.00012 0.00002 0.00001 0.00029 0.00029 0.00041 D111 0.00409 -0.00000 -0.00023 -0.00077 -0.00100 0.00309 D112 -3.13727 -0.00001 -0.00021 -0.00110 -0.00130 -3.13857 D113 3.14122 0.00002 0.00003 0.00082 0.00084 -3.14112 D114 -0.00068 -0.00001 0.00004 -0.00025 -0.00021 -0.00089 D115 -0.00061 0.00003 0.00000 0.00114 0.00115 0.00054 D116 3.14068 -0.00001 0.00002 0.00007 0.00009 3.14077 D117 0.00016 -0.00003 -0.00001 -0.00089 -0.00090 -0.00074 D118 -3.14015 -0.00005 -0.00003 -0.00176 -0.00180 3.14124 D119 -3.14112 0.00000 -0.00003 0.00019 0.00017 -3.14095 D120 0.00176 -0.00002 -0.00005 -0.00068 -0.00073 0.00103 D121 3.13969 -0.00010 -0.00008 -0.00320 -0.00328 3.13641 D122 0.00080 -0.00001 0.00001 -0.00079 -0.00079 0.00001 D123 -0.00316 -0.00008 -0.00005 -0.00235 -0.00240 -0.00556 D124 3.14114 0.00001 0.00003 0.00006 0.00009 3.14123 Item Value Threshold Converged? Maximum Force 0.000353 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.064444 0.000006 NO RMS Displacement 0.012527 0.000004 NO Predicted change in Energy=-1.787811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967334 7.951432 6.676869 2 9 0 -2.006916 10.826328 2.810594 3 9 0 2.352241 9.381356 -0.065378 4 8 0 1.082666 8.428635 4.449193 5 7 0 1.119784 11.182264 5.104099 6 7 0 2.097759 10.903953 5.989270 7 7 0 2.740632 12.562643 4.590143 8 7 0 -0.484376 7.384386 6.487863 9 7 0 3.768057 4.245967 11.989854 10 6 0 3.043311 11.756851 5.639537 11 6 0 1.520876 12.166585 4.278772 12 6 0 -0.111350 10.428882 5.106377 13 6 0 -0.058334 9.191936 4.169707 14 6 0 -1.351250 8.333865 4.368800 15 6 0 -1.358592 7.110012 3.445820 16 6 0 -1.470905 7.885480 5.798694 17 6 0 -2.186604 7.259881 8.036899 18 6 0 -0.862729 7.030922 7.764299 19 6 0 2.983729 4.721863 11.276496 20 6 0 0.126209 6.446750 8.680231 21 6 0 -0.114400 6.375102 10.059513 22 6 0 0.816680 5.808474 10.913599 23 6 0 2.019199 5.305889 10.398120 24 6 0 2.275158 5.380554 9.023137 25 6 0 1.334659 5.946451 8.177228 26 6 0 0.054131 9.651956 2.722114 27 6 0 1.165483 9.298755 1.956709 28 6 0 1.272483 9.737453 0.646202 29 6 0 0.305298 10.528975 0.047119 30 6 0 -0.807650 10.889652 0.799082 31 6 0 -0.912562 10.449969 2.108143 32 1 0 3.985940 11.802566 6.167875 33 1 0 0.898289 12.561052 3.487764 34 1 0 0.927056 8.003708 5.313971 35 1 0 -2.214209 8.963499 4.134128 36 1 0 -2.738488 7.043268 8.940200 37 1 0 -1.030355 6.781983 10.475572 38 1 0 0.624257 5.759741 11.979920 39 1 0 3.206837 4.992752 8.625413 40 1 0 1.527867 5.998886 7.111633 41 1 0 1.941456 8.683433 2.394769 42 1 0 0.424282 10.853489 -0.980443 43 1 0 -1.596042 11.507497 0.383458 44 1 0 -0.932804 11.088760 4.821234 45 1 0 -0.267467 10.101313 6.135719 46 1 0 -0.471561 6.498297 3.625180 47 1 0 -2.247627 6.500286 3.626725 48 1 0 -1.362142 7.419260 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912791 0.000000 3 F 8.706346 5.418617 0.000000 4 O 4.646802 4.240219 4.785483 0.000000 5 N 5.442096 3.893984 5.611213 2.830680 0.000000 6 N 5.902995 5.192144 6.248345 3.086980 1.348117 7 N 7.628799 5.359179 5.652018 4.456314 2.190148 8 N 2.553888 5.261882 7.414799 2.775293 4.348793 9 N 9.344719 12.685042 13.179733 9.031479 10.126164 10 C 7.189237 5.862900 6.218248 4.042037 2.077692 11 C 6.607754 4.049340 5.226883 3.767405 1.345707 12 C 4.094002 3.003624 5.823542 2.420444 1.443357 13 C 4.035715 2.883644 4.876750 1.400936 2.494484 14 C 2.843443 3.011690 5.871543 2.437087 3.841880 15 C 3.706173 3.825551 5.590867 2.950468 5.047322 16 C 1.736330 4.226659 7.158312 2.938860 4.250049 17 C 1.713902 6.329779 9.526209 4.992569 5.909197 18 C 2.541496 6.344562 8.784327 4.089999 5.314194 19 C 8.185465 11.569033 12.277938 7.997891 9.127407 20 C 3.980896 7.627815 9.489615 4.769104 6.016726 21 C 4.697481 8.714463 10.845981 6.093083 7.013426 22 C 6.071318 9.940334 11.647375 6.980296 7.919582 23 C 6.761074 10.210554 11.234106 6.783684 7.960364 24 C 6.292702 9.305283 9.930430 5.624393 7.096026 25 C 4.977768 7.986244 8.987468 4.485865 6.074869 26 C 5.259385 2.373793 3.622795 2.353126 3.025113 27 C 6.416804 3.623081 2.346072 2.641296 3.668209 28 C 7.585175 4.077341 1.341278 4.026385 4.688672 29 C 7.829907 3.615459 2.349396 4.939027 5.163644 30 C 6.917063 2.342740 3.606544 4.790951 4.725864 31 C 5.598039 1.353770 4.065104 3.680658 3.693567 32 H 7.964819 6.938206 6.883653 4.771402 3.119495 33 H 6.808967 3.450804 4.984903 4.246788 2.136037 34 H 4.126318 4.779359 5.732927 0.976021 3.191302 35 H 2.838487 2.294525 6.217951 3.354807 4.120590 36 H 2.449449 7.240084 10.605782 6.057195 6.836170 37 H 4.421497 8.721370 11.371469 6.594965 7.268995 38 H 6.769445 10.801385 12.696110 8.002811 8.770759 39 H 7.118356 9.748125 9.773434 5.810181 7.420613 40 H 4.920192 7.368706 7.976853 3.631869 5.573521 41 H 6.555031 4.511602 2.590012 2.241228 3.776211 42 H 8.863376 4.503712 2.592594 5.982836 6.132981 43 H 7.357518 2.554172 4.506758 5.760648 5.455817 44 H 4.174389 2.294616 6.130720 3.358095 2.074095 45 H 3.493439 3.822013 6.770141 2.732230 2.038911 46 H 4.201582 4.663981 5.468647 2.611671 5.163247 47 H 3.453576 4.408929 6.564371 3.935205 5.953403 48 H 4.601171 3.492032 4.869643 3.347293 5.257805 6 7 8 9 10 6 N 0.000000 7 N 2.263204 0.000000 8 N 4.393560 6.388768 0.000000 9 N 9.117329 11.179375 7.629205 0.000000 10 C 1.320536 1.357256 5.681785 9.862310 0.000000 11 C 2.202915 1.319704 5.636536 11.280373 2.082636 12 C 2.425975 3.599060 3.364016 10.032970 3.464051 13 C 3.300083 4.401436 2.970285 10.012920 4.284786 14 C 4.596405 5.888552 2.478590 10.049810 5.713473 15 C 5.727956 6.916956 3.177036 10.367536 6.766258 16 C 4.677912 6.408860 1.303567 8.889501 5.949033 17 C 5.985634 8.017298 2.304907 7.756773 7.302198 18 C 5.188024 7.325259 1.377453 6.859699 6.488927 19 C 8.182784 10.307485 6.484427 1.162122 9.014982 20 C 5.567310 7.808212 2.461392 5.390743 6.778825 21 C 6.478505 8.737899 3.729909 4.830415 7.646604 22 C 7.200978 9.450211 4.874770 3.508615 8.255713 23 C 7.126181 9.322743 5.087057 2.591439 8.081326 24 C 6.304265 8.452840 4.249468 3.509622 7.259199 25 C 5.472323 7.656235 2.868885 4.832100 6.566591 26 C 4.051940 4.379374 4.428626 11.353808 4.677300 27 C 4.439295 4.479847 5.188275 11.531177 4.809542 28 C 5.530839 5.068711 6.538233 12.847675 5.669850 29 C 6.217932 5.541274 7.210770 13.931827 6.346616 30 C 5.948080 5.455395 6.689815 13.795254 6.245954 31 C 4.932675 4.895870 5.363123 12.571637 5.461467 32 H 2.098722 2.148895 6.293364 9.541756 1.081563 33 H 3.231444 2.146966 6.140865 12.233631 3.142926 34 H 3.199687 4.959523 1.937453 8.170638 4.320950 35 H 5.079368 6.141028 3.320540 10.943264 6.140895 36 H 6.855813 8.911075 3.348334 7.711058 8.157294 37 H 6.848551 9.070538 4.069742 5.634642 8.045577 38 H 8.032560 10.264859 5.833629 3.489282 9.056357 39 H 6.566704 8.590925 4.890203 3.491722 7.395622 40 H 5.064007 7.135238 2.521472 5.646965 6.133335 41 H 4.227952 4.528423 4.932099 10.728152 4.603097 42 H 7.167982 6.270415 8.284680 14.935487 7.176316 43 H 6.740442 6.133210 7.449806 14.704142 7.015137 44 H 3.253117 3.964828 4.086701 10.968639 4.114056 45 H 2.501993 4.182775 2.748226 9.210941 3.734736 46 H 5.621399 6.930052 2.996711 9.644435 6.638098 47 H 6.622408 7.909682 3.475169 10.545726 7.725083 48 H 6.083836 6.934966 4.183392 11.331254 6.980826 11 12 13 14 15 11 C 0.000000 12 C 2.523629 0.000000 13 C 3.369619 1.552480 0.000000 14 C 4.790298 2.543711 1.564467 0.000000 15 C 5.878271 3.915093 2.559119 1.532893 0.000000 16 C 5.439557 2.965904 2.521068 1.503318 2.479916 17 C 7.207265 4.789280 4.818459 3.912315 4.667555 18 C 6.648722 4.378955 4.270612 3.669567 4.347573 19 C 10.321432 8.956559 8.929846 8.919353 9.267065 20 C 7.350813 5.355953 5.283457 4.932800 5.481204 21 C 8.344601 6.400523 6.528975 6.144165 6.769715 22 C 9.216420 7.478852 7.595626 7.342473 7.886287 23 C 9.206731 7.667258 7.629589 7.541967 7.937179 24 C 8.314334 6.820706 6.597544 6.598161 6.877617 25 C 7.343208 5.622567 5.341706 5.236218 5.567198 26 C 3.301194 2.513107 1.523087 2.534568 2.996834 27 C 3.707119 3.581605 2.531106 3.617062 3.657731 28 C 4.376979 4.720829 3.805753 4.765687 4.654445 29 C 4.697476 5.077371 4.349211 5.122459 5.099902 30 C 4.377309 4.387475 3.847705 4.423849 4.646982 31 C 3.685108 3.103513 2.561719 3.127446 3.625415 32 H 3.126941 4.449896 5.211930 6.614692 7.615357 33 H 1.081162 2.861019 3.568069 4.868856 5.899924 34 H 4.330566 2.646290 1.921514 2.488580 3.084293 35 H 4.922554 2.741282 2.168236 1.093713 2.154359 36 H 8.131388 5.749995 5.878572 4.948512 5.665403 37 H 8.596688 6.555356 6.820310 6.309039 7.045052 38 H 10.057796 8.341918 8.558348 8.273928 8.864862 39 H 8.555678 7.276364 6.938861 7.075163 7.221780 40 H 6.787169 5.131564 4.622395 4.611353 4.796294 41 H 3.982298 3.822750 2.721790 3.854985 3.804034 42 H 5.530468 6.125077 5.433021 6.173768 6.064986 43 H 5.032201 5.066920 4.697026 5.100472 5.363983 44 H 2.734322 1.091574 2.187951 2.822985 4.231252 45 H 3.303297 1.091429 2.176214 2.724052 4.168212 46 H 6.043713 4.215826 2.779021 2.167056 1.092332 47 H 6.836207 4.710299 3.511811 2.171677 1.093104 48 H 5.864056 4.237806 2.825270 2.172944 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431699 0.000000 18 C 2.227947 1.370904 0.000000 19 C 7.736830 6.608243 5.697589 0.000000 20 C 3.594992 2.534593 1.469077 4.228623 0.000000 21 C 4.719737 3.027843 2.501620 3.716538 1.401944 22 C 5.975721 4.404736 3.772649 2.451228 2.423237 23 C 6.323751 5.204059 4.268286 1.429317 2.799307 24 C 5.541179 4.940836 3.762276 2.452260 2.423291 25 C 4.157938 3.760863 2.484976 3.718133 1.401308 26 C 3.861544 6.244186 5.756221 10.298826 6.765921 27 C 4.869162 7.236173 6.556280 10.540986 7.376975 28 C 6.124064 8.527957 7.908966 11.878033 8.757185 29 C 6.574464 8.985162 8.553100 12.922672 9.551296 30 C 5.870357 8.213571 7.962857 12.735478 9.095272 31 C 4.528634 6.852007 6.609423 11.491344 7.765124 32 H 6.727334 7.888571 6.987614 8.788561 7.063584 33 H 5.728390 7.636335 7.209180 11.245723 8.058691 34 H 2.449317 4.202678 3.186495 7.110001 3.794362 35 H 2.117878 4.258485 4.328913 9.799156 5.699002 36 H 3.490723 1.080486 2.213904 6.602346 2.937670 37 H 4.825450 2.740880 2.727832 4.582406 2.161775 38 H 6.864111 5.069396 4.647418 2.671909 3.407049 39 H 6.183807 5.880087 4.632172 2.674211 3.406961 40 H 3.778317 4.030326 2.684403 4.593082 2.150750 41 H 4.885452 7.134495 6.279021 9.780872 6.914109 42 H 7.639209 10.052024 9.630105 13.942028 10.622467 43 H 6.516092 8.773036 8.663387 13.626350 9.869840 44 H 3.392048 5.154884 5.013242 9.876590 6.128754 45 H 2.543967 3.920627 3.526176 8.120120 4.470498 46 H 2.765344 4.794231 4.191540 8.581223 5.090533 47 H 2.690634 4.475527 4.395342 9.436571 5.583537 48 H 3.434481 5.701335 5.403715 10.246697 6.529212 21 22 23 24 25 21 C 0.000000 22 C 1.384716 0.000000 23 C 2.410419 1.401557 0.000000 24 C 2.788044 2.425721 1.400596 0.000000 25 C 2.413818 2.788381 2.410659 1.385763 0.000000 26 C 8.037636 9.080432 9.037193 7.929736 6.717796 27 C 8.708690 9.619230 9.377058 8.155861 7.068339 28 C 10.091545 11.002912 10.737609 9.495313 8.431602 29 C 10.847988 11.858542 11.720124 10.533541 9.389238 30 C 10.325568 11.435046 11.459102 10.367687 9.135741 31 C 8.970278 10.102960 10.187272 9.147550 7.884509 32 H 7.836773 8.276185 7.998116 7.233363 6.735049 33 H 9.081817 10.037279 10.082006 9.170368 8.120002 34 H 5.124174 6.015569 5.858291 4.738800 3.549181 35 H 6.798469 8.068562 8.398657 7.542831 6.167957 36 H 2.930042 4.249499 5.270636 5.282816 4.286685 37 H 1.085187 2.133337 3.388898 3.872982 3.402028 38 H 2.147614 1.084639 2.157298 3.407612 3.872983 39 H 3.872744 3.407939 2.156624 1.084712 2.148362 40 H 3.395376 3.872594 3.394503 2.143507 1.084237 41 H 8.264578 9.060959 8.687202 7.413206 6.426205 42 H 11.925886 12.925725 12.758970 11.552071 10.429321 43 H 11.052727 12.214088 12.321663 11.276953 10.012846 44 H 7.094218 8.249789 8.559064 7.780143 6.545795 45 H 5.413339 6.513983 6.811241 6.089966 4.898719 46 H 6.445416 7.433470 7.314263 6.158876 4.928296 47 H 6.778428 7.935182 8.092230 7.129561 5.817782 48 H 7.832614 8.936537 8.939007 7.828289 6.545559 26 27 28 29 30 26 C 0.000000 27 C 1.394883 0.000000 28 C 2.408548 1.386122 0.000000 29 C 2.826278 2.428970 1.385950 0.000000 30 C 2.443893 2.786451 2.382832 1.390751 0.000000 31 C 1.395809 2.380441 2.723853 2.395254 1.384907 32 H 5.653098 5.653138 6.489716 7.254847 7.255057 33 H 3.124366 3.613600 4.023333 4.039680 3.596223 34 H 3.193187 3.606272 4.991318 5.873950 5.632238 35 H 2.759189 4.034336 4.992160 5.049977 4.100123 36 H 7.298532 8.312482 9.598799 10.025053 9.208725 37 H 8.338403 9.150238 10.519239 11.161386 10.514609 38 H 10.058894 10.643416 12.028947 12.854535 12.384567 39 H 8.154549 8.196364 9.482706 10.613944 10.589664 40 H 5.897855 6.131370 7.472878 8.480787 8.320009 41 H 2.146435 1.082890 2.148480 3.405069 3.869264 42 H 3.910194 3.404914 2.147313 1.084136 2.164641 43 H 3.411073 3.870360 3.380907 2.164653 1.084453 44 H 2.728507 3.976485 4.911234 4.963711 4.029022 45 H 3.458040 4.490163 5.713024 6.130416 5.421528 46 H 3.322265 3.647776 4.733722 5.445401 5.232952 47 H 4.006175 4.719078 5.635064 5.963333 5.416239 48 H 2.663828 3.180550 3.922138 4.239825 3.860933 31 32 33 34 35 31 C 0.000000 32 H 6.504327 0.000000 33 H 3.104708 4.158350 0.000000 34 H 4.432350 4.951490 4.909709 0.000000 35 H 2.829928 7.116057 4.800814 3.490096 0.000000 36 H 7.849626 8.692217 8.567447 5.244826 5.201969 37 H 9.136841 8.302152 9.270748 5.653866 6.809877 38 H 11.036849 9.033079 10.883457 7.040025 8.937416 39 H 9.445924 7.281488 9.434192 5.022838 8.082462 40 H 7.127605 6.373030 7.522687 2.758963 5.626508 41 H 3.368712 5.305208 4.161581 3.164297 4.513685 42 H 3.389593 8.042674 4.806800 6.927747 6.057436 43 H 2.135427 8.043946 4.119270 6.553817 4.574012 44 H 2.787351 5.149466 2.701608 3.635852 2.575044 45 H 4.093785 4.581132 3.797494 2.549922 3.015094 46 H 4.255772 7.380371 6.217103 2.659775 3.061547 47 H 4.437171 8.569071 6.830006 3.896882 2.515153 48 H 3.077530 7.875865 5.721514 3.753184 2.475020 36 37 38 39 40 36 H 0.000000 37 H 2.311570 0.000000 38 H 4.711199 2.458818 0.000000 39 H 6.296872 4.957643 4.302407 0.000000 40 H 4.757750 4.298119 4.957208 2.474423 0.000000 41 H 8.211863 8.817400 10.107330 7.351411 5.443038 42 H 11.087834 12.244729 13.926854 11.591519 9.500882 43 H 9.718660 11.158013 13.131807 11.551596 9.239694 44 H 6.049164 7.108403 9.059231 8.292751 6.099808 45 H 4.829359 5.516727 7.334788 6.660838 4.583181 46 H 5.803912 6.878997 8.458603 6.387457 4.049998 47 H 5.363655 6.961882 8.864084 7.550544 5.162397 48 H 6.696226 8.109718 9.925618 8.096134 5.708798 41 42 43 44 45 41 H 0.000000 42 H 4.289873 0.000000 43 H 4.953241 2.523819 0.000000 44 H 4.464829 5.962926 4.506560 0.000000 45 H 4.569948 7.189161 6.068852 1.773583 0.000000 46 H 3.480141 6.401718 6.071680 4.766093 4.396156 47 H 4.881830 6.878624 6.001292 4.920336 4.814923 48 H 3.537217 5.137838 4.563522 4.418469 4.729079 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774235 1.771720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310421 0.0725044 0.0655652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9449920784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.008443 -0.002129 0.005471 Rot= 1.000000 0.000155 -0.000166 0.000175 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3249 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2208 1158. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74188941 A.U. after 9 cycles NFock= 9 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 -0.000095464 -0.000026676 -0.000010328 2 9 -0.000328037 -0.000176589 0.000013465 3 9 -0.000324959 0.000124079 0.000169160 4 8 -0.000672974 -0.000306916 0.000610284 5 7 -0.000873104 -0.000650771 -0.000170159 6 7 0.000091186 0.000477178 -0.000493275 7 7 -0.000269078 -0.000488989 0.000289611 8 7 0.000003733 -0.000000993 -0.000245147 9 7 -0.000195137 0.000070332 -0.000063221 10 6 0.000840295 0.000149112 0.000349289 11 6 -0.000015503 0.000270356 0.000010648 12 6 0.000197899 0.000260189 0.000214255 13 6 0.000265103 0.000020281 0.000041651 14 6 0.000276533 0.000017242 0.000074025 15 6 -0.000053613 -0.000001997 0.000025132 16 6 0.000130176 -0.000166904 0.000099135 17 6 -0.000046516 0.000121034 0.000109588 18 6 0.000037422 -0.000060940 -0.000208708 19 6 0.000319719 -0.000112930 0.000066047 20 6 0.000019139 0.000008429 -0.000012614 21 6 0.000116227 -0.000085513 -0.000050293 22 6 -0.000077276 0.000064581 -0.000243321 23 6 0.000023666 -0.000041025 0.000105486 24 6 -0.000250571 0.000101802 0.000041410 25 6 -0.000003797 -0.000009360 0.000050031 26 6 0.000058093 0.000119383 -0.000142302 27 6 -0.000059472 -0.000105732 -0.000082590 28 6 0.000362788 -0.000122216 -0.000311465 29 6 -0.000033989 0.000019587 0.000046134 30 6 0.000021528 -0.000034044 0.000027996 31 6 0.000209637 0.000067932 -0.000150402 32 1 0.000072392 0.000028893 0.000028560 33 1 -0.000035515 -0.000063466 -0.000088049 34 1 0.000280578 0.000260018 -0.000256078 35 1 -0.000089180 0.000219910 -0.000113007 36 1 0.000009770 0.000009857 0.000010176 37 1 -0.000036112 0.000043545 -0.000007036 38 1 0.000050506 -0.000027581 0.000033354 39 1 0.000036090 -0.000013801 0.000040615 40 1 -0.000043624 0.000043883 -0.000011227 41 1 -0.000029818 0.000084741 0.000036921 42 1 0.000041881 -0.000023220 0.000006913 43 1 -0.000031838 0.000001254 0.000027855 44 1 0.000032487 -0.000085297 0.000013154 45 1 0.000006761 0.000016918 0.000115890 46 1 0.000009107 0.000033504 -0.000000345 47 1 0.000007338 -0.000029773 0.000010815 48 1 0.000045525 0.000000692 -0.000008032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873104 RMS 0.000201064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653662 RMS 0.000131291 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= 2.14D-06 DEPred=-1.79D-05 R=-1.19D-01 Trust test=-1.19D-01 RLast= 6.29D-02 DXMaxT set to 8.59D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00647 0.00783 0.00860 Eigenvalues --- 0.01121 0.01176 0.01313 0.01524 0.01677 Eigenvalues --- 0.01700 0.01716 0.01783 0.01802 0.01990 Eigenvalues --- 0.02069 0.02080 0.02103 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02184 0.02188 0.02213 Eigenvalues --- 0.02215 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02280 0.02361 0.02478 Eigenvalues --- 0.02529 0.02559 0.02867 0.04199 0.04508 Eigenvalues --- 0.04991 0.05389 0.05446 0.05604 0.05627 Eigenvalues --- 0.05902 0.06555 0.07318 0.09596 0.12720 Eigenvalues --- 0.15695 0.15975 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16018 0.16430 0.16586 Eigenvalues --- 0.17333 0.18829 0.20653 0.22000 0.22047 Eigenvalues --- 0.22380 0.22970 0.23095 0.23516 0.23683 Eigenvalues --- 0.23867 0.24063 0.24593 0.24868 0.24980 Eigenvalues --- 0.24998 0.24999 0.25000 0.25010 0.25155 Eigenvalues --- 0.26255 0.26663 0.27656 0.29172 0.29492 Eigenvalues --- 0.30699 0.31437 0.33437 0.34410 0.34430 Eigenvalues --- 0.34487 0.34570 0.34619 0.34782 0.35329 Eigenvalues --- 0.35385 0.35419 0.35453 0.35478 0.35498 Eigenvalues --- 0.35532 0.35684 0.35826 0.35858 0.35952 Eigenvalues --- 0.37033 0.39573 0.41017 0.41739 0.42446 Eigenvalues --- 0.43024 0.43142 0.45361 0.45516 0.45633 Eigenvalues --- 0.46739 0.46771 0.47006 0.47116 0.47622 Eigenvalues --- 0.47794 0.48114 0.48191 0.49264 0.52205 Eigenvalues --- 0.52768 0.53990 0.54388 0.57102 0.59373 Eigenvalues --- 0.62872 0.64386 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.82468259D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53074 -0.26518 0.30164 0.19585 0.00585 RFO-DIIS coefs: 0.23109 Iteration 1 RMS(Cart)= 0.00904268 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28119 0.00006 0.00058 -0.00021 0.00037 3.28156 R2 3.23881 0.00000 -0.00002 0.00011 0.00009 3.23890 R3 2.55825 0.00022 0.00011 0.00025 0.00037 2.55862 R4 2.53465 -0.00038 -0.00039 -0.00031 -0.00071 2.53394 R5 2.64738 -0.00022 -0.00033 -0.00017 -0.00051 2.64688 R6 1.84441 -0.00038 -0.00055 -0.00020 -0.00075 1.84366 R7 2.54757 0.00030 0.00029 -0.00003 0.00025 2.54783 R8 2.54302 0.00002 0.00016 0.00015 0.00031 2.54332 R9 2.72755 -0.00030 -0.00017 -0.00058 -0.00075 2.72680 R10 2.49545 0.00008 -0.00003 0.00007 0.00004 2.49550 R11 2.56484 -0.00017 -0.00002 -0.00020 -0.00022 2.56463 R12 2.49388 0.00019 0.00000 -0.00018 -0.00018 2.49370 R13 2.46338 -0.00028 -0.00019 -0.00020 -0.00039 2.46300 R14 2.60301 -0.00014 0.00006 -0.00031 -0.00025 2.60275 R15 2.19609 -0.00020 -0.00001 -0.00013 -0.00014 2.19596 R16 2.04386 0.00008 0.00006 0.00002 0.00008 2.04394 R17 2.04310 0.00006 0.00001 0.00012 0.00013 2.04323 R18 2.93376 0.00008 0.00042 -0.00035 0.00007 2.93384 R19 2.06278 -0.00008 -0.00012 0.00018 0.00006 2.06284 R20 2.06250 0.00010 -0.00005 0.00034 0.00029 2.06279 R21 2.95641 -0.00029 0.00039 -0.00087 -0.00048 2.95594 R22 2.87822 0.00032 0.00030 0.00041 0.00071 2.87893 R23 2.89675 -0.00002 -0.00006 0.00006 -0.00000 2.89674 R24 2.84086 -0.00025 0.00018 -0.00077 -0.00059 2.84027 R25 2.06682 0.00022 0.00008 0.00025 0.00033 2.06715 R26 2.06421 -0.00001 -0.00003 0.00001 -0.00003 2.06418 R27 2.06567 0.00001 -0.00006 0.00011 0.00006 2.06573 R28 2.06501 0.00001 0.00006 -0.00008 -0.00002 2.06499 R29 2.59063 0.00009 -0.00002 0.00015 0.00014 2.59077 R30 2.04182 0.00000 0.00003 -0.00005 -0.00002 2.04180 R31 2.77615 -0.00008 -0.00003 -0.00012 -0.00014 2.77601 R32 2.70102 0.00010 -0.00009 0.00032 0.00023 2.70125 R33 2.64929 -0.00011 0.00007 -0.00031 -0.00024 2.64905 R34 2.64809 -0.00014 0.00015 -0.00046 -0.00031 2.64778 R35 2.61673 -0.00005 -0.00011 0.00005 -0.00007 2.61667 R36 2.05071 0.00004 0.00003 0.00008 0.00011 2.05081 R37 2.64856 -0.00005 0.00015 -0.00030 -0.00015 2.64841 R38 2.04967 0.00003 0.00004 0.00001 0.00005 2.04973 R39 2.64674 -0.00008 0.00008 -0.00024 -0.00016 2.64658 R40 2.61871 -0.00004 -0.00014 0.00010 -0.00004 2.61867 R41 2.04981 0.00002 0.00006 -0.00002 0.00004 2.04985 R42 2.04891 0.00001 -0.00000 0.00002 0.00002 2.04893 R43 2.63595 0.00005 0.00009 -0.00007 0.00002 2.63597 R44 2.63770 0.00004 -0.00005 0.00011 0.00006 2.63776 R45 2.61939 0.00009 0.00011 0.00003 0.00014 2.61954 R46 2.04636 -0.00005 -0.00001 -0.00007 -0.00009 2.04628 R47 2.61907 -0.00003 0.00013 -0.00015 -0.00002 2.61905 R48 2.62814 -0.00000 -0.00010 0.00008 -0.00002 2.62812 R49 2.04872 -0.00001 0.00004 -0.00006 -0.00002 2.04870 R50 2.61710 -0.00007 -0.00000 -0.00011 -0.00012 2.61698 R51 2.04932 0.00001 0.00000 0.00003 0.00003 2.04935 A1 1.56422 -0.00012 0.00009 -0.00044 -0.00035 1.56387 A2 1.85889 0.00028 0.00026 0.00198 0.00225 1.86113 A3 1.91503 -0.00043 -0.00060 -0.00027 -0.00088 1.91415 A4 2.10596 0.00031 -0.00034 0.00060 0.00026 2.10622 A5 2.26138 0.00011 0.00089 -0.00030 0.00060 2.26198 A6 1.78463 0.00063 0.00095 0.00033 0.00128 1.78591 A7 1.78275 0.00051 0.00075 0.00030 0.00105 1.78380 A8 1.96132 -0.00011 -0.00006 -0.00028 -0.00033 1.96099 A9 2.01367 -0.00065 -0.00100 -0.00035 -0.00136 2.01231 A10 2.11997 0.00035 0.00056 0.00023 0.00079 2.12076 A11 2.14952 0.00030 0.00044 0.00013 0.00057 2.15009 A12 1.92868 -0.00005 -0.00009 -0.00000 -0.00009 1.92859 A13 2.14593 -0.00002 -0.00020 0.00016 -0.00004 2.14590 A14 2.20851 0.00007 0.00029 -0.00014 0.00015 2.20866 A15 1.96687 -0.00028 -0.00051 -0.00017 -0.00069 1.96618 A16 1.90280 0.00011 0.00073 -0.00028 0.00044 1.90325 A17 1.85475 0.00007 -0.00014 0.00023 0.00009 1.85484 A18 1.92810 0.00004 -0.00011 -0.00037 -0.00047 1.92763 A19 1.91216 0.00012 0.00027 0.00025 0.00052 1.91268 A20 1.89669 -0.00004 -0.00024 0.00039 0.00015 1.89684 A21 1.91937 -0.00023 0.00023 -0.00049 -0.00026 1.91911 A22 1.92715 0.00001 0.00001 -0.00055 -0.00054 1.92662 A23 1.86924 0.00021 -0.00005 0.00087 0.00082 1.87006 A24 1.90922 0.00016 0.00042 -0.00041 0.00001 1.90922 A25 1.91273 0.00017 -0.00003 0.00035 0.00032 1.91305 A26 1.92584 -0.00034 -0.00059 0.00025 -0.00034 1.92550 A27 1.94468 0.00009 -0.00038 0.00041 0.00003 1.94471 A28 1.92881 -0.00003 0.00074 -0.00130 -0.00056 1.92825 A29 1.88495 -0.00010 -0.00024 -0.00001 -0.00026 1.88469 A30 1.91155 -0.00011 0.00035 -0.00085 -0.00051 1.91104 A31 1.90355 0.00002 -0.00023 0.00086 0.00063 1.90419 A32 1.88914 0.00013 -0.00026 0.00096 0.00071 1.88984 A33 1.92234 -0.00005 -0.00022 -0.00025 -0.00047 1.92188 A34 1.92793 0.00003 0.00004 0.00028 0.00032 1.92825 A35 1.93004 0.00001 -0.00001 0.00013 0.00012 1.93017 A36 1.89749 0.00000 0.00015 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2.10073 0.00003 0.00002 0.00025 0.00027 2.10100 A56 2.09172 -0.00010 -0.00003 -0.00053 -0.00056 2.09116 A57 2.09380 0.00009 -0.00001 0.00028 0.00028 2.09408 A58 2.09643 0.00005 -0.00001 0.00032 0.00031 2.09674 A59 2.09295 -0.00015 0.00001 -0.00060 -0.00059 2.09236 A60 2.09094 0.00010 0.00000 0.00044 0.00044 2.09138 A61 2.09193 -0.00010 -0.00004 -0.00053 -0.00056 2.09137 A62 2.10031 0.00000 0.00003 0.00009 0.00012 2.10043 A63 2.10826 -0.00001 -0.00004 -0.00003 -0.00007 2.10819 A64 2.08195 -0.00006 -0.00011 -0.00031 -0.00043 2.08153 A65 2.09294 0.00007 0.00016 0.00034 0.00050 2.09344 A66 2.09888 0.00014 0.00024 -0.00012 0.00013 2.09901 A67 2.14076 -0.00009 -0.00015 0.00011 -0.00004 2.14073 A68 2.04339 -0.00005 -0.00007 -0.00001 -0.00008 2.04331 A69 2.09457 0.00003 0.00011 0.00004 0.00014 2.09472 A70 2.08613 -0.00006 -0.00018 -0.00016 -0.00034 2.08579 A71 2.10248 0.00003 0.00007 0.00012 0.00019 2.10267 A72 2.07111 0.00008 0.00020 0.00012 0.00031 2.07142 A73 2.07612 -0.00003 0.00002 -0.00011 -0.00008 2.07603 A74 2.13596 -0.00005 -0.00022 -0.00001 -0.00023 2.13573 A75 2.06332 0.00003 0.00016 -0.00002 0.00014 2.06346 A76 2.09909 -0.00006 -0.00028 -0.00012 -0.00040 2.09869 A77 2.12078 0.00004 0.00012 0.00014 0.00026 2.12104 A78 2.08216 0.00002 -0.00005 0.00007 0.00002 2.08217 A79 2.12035 0.00003 0.00014 0.00012 0.00026 2.12061 A80 2.08068 -0.00005 -0.00009 -0.00019 -0.00027 2.08040 A81 2.08353 0.00000 -0.00002 0.00017 0.00015 2.08368 A82 2.05267 -0.00003 -0.00006 -0.00010 -0.00015 2.05252 A83 2.14698 0.00003 0.00008 -0.00007 0.00001 2.14698 A84 3.14236 -0.00018 -0.00165 -0.00207 -0.00372 3.13864 A85 3.14265 0.00005 0.00148 -0.00154 -0.00006 3.14259 D1 -0.00054 0.00006 0.00164 -0.00172 -0.00009 -0.00063 D2 3.11434 0.00005 0.00075 0.00116 0.00191 3.11625 D3 0.00830 -0.00007 -0.00152 0.00098 -0.00055 0.00775 D4 -3.11055 -0.00002 -0.00035 0.00051 0.00016 -3.11039 D5 1.24294 -0.00017 -0.00676 -0.00012 -0.00688 1.23606 D6 -0.86561 -0.00023 -0.00743 0.00106 -0.00637 -0.87198 D7 -2.96302 0.00004 -0.00670 0.00054 -0.00616 -2.96918 D8 0.00402 -0.00001 -0.00013 0.00028 0.00015 0.00416 D9 3.10634 -0.00000 -0.00127 0.00101 -0.00027 3.10608 D10 -0.00578 0.00003 0.00003 0.00026 0.00029 -0.00549 D11 -3.13634 -0.00004 -0.00023 -0.00142 -0.00165 -3.13799 D12 -3.10355 0.00002 0.00135 -0.00058 0.00076 -3.10279 D13 0.04907 -0.00006 0.00109 -0.00226 -0.00117 0.04789 D14 -1.58358 -0.00003 -0.00169 0.00062 -0.00107 -1.58465 D15 2.55222 0.00004 -0.00173 0.00141 -0.00032 2.55191 D16 0.51086 0.00000 -0.00174 0.00097 -0.00077 0.51010 D17 1.51006 -0.00003 -0.00314 0.00152 -0.00161 1.50845 D18 -0.63732 0.00004 -0.00317 0.00231 -0.00086 -0.63818 D19 -2.67868 -0.00000 -0.00319 0.00188 -0.00131 -2.67999 D20 -0.00112 -0.00001 0.00020 -0.00074 -0.00054 -0.00166 D21 3.13304 -0.00000 -0.00014 0.00006 -0.00009 3.13295 D22 -0.00219 0.00002 -0.00019 0.00089 0.00071 -0.00148 D23 -3.13620 0.00001 0.00016 0.00008 0.00024 -3.13596 D24 0.00466 -0.00003 0.00009 -0.00065 -0.00056 0.00410 D25 3.13474 0.00005 0.00036 0.00110 0.00146 3.13620 D26 -0.00743 -0.00003 -0.00127 0.00197 0.00070 -0.00673 D27 -3.12192 -0.00003 -0.00034 -0.00099 -0.00133 -3.12325 D28 0.01420 -0.00003 0.00006 -0.00121 -0.00115 0.01305 D29 3.14005 -0.00001 0.00021 -0.00090 -0.00068 3.13937 D30 0.89592 0.00011 0.00232 0.00153 0.00385 0.89977 D31 3.01522 0.00009 0.00275 0.00028 0.00303 3.01825 D32 -1.15447 -0.00012 0.00227 0.00055 0.00282 -1.15165 D33 3.02912 0.00008 0.00281 0.00078 0.00360 3.03271 D34 -1.13477 0.00006 0.00325 -0.00047 0.00277 -1.13199 D35 0.97873 -0.00015 0.00276 -0.00020 0.00256 0.98129 D36 -1.16510 0.00013 0.00263 0.00119 0.00382 -1.16128 D37 0.95420 0.00011 0.00306 -0.00007 0.00300 0.95720 D38 3.06770 -0.00010 0.00258 0.00021 0.00279 3.07048 D39 -1.04431 -0.00010 -0.00228 0.00032 -0.00197 -1.04627 D40 1.08519 -0.00020 -0.00158 -0.00140 -0.00298 1.08221 D41 -3.13458 -0.00012 -0.00162 -0.00098 -0.00260 -3.13718 D42 3.12429 0.00007 -0.00285 0.00154 -0.00131 3.12298 D43 -1.02940 -0.00004 -0.00215 -0.00017 -0.00232 -1.03172 D44 1.03401 0.00005 -0.00218 0.00024 -0.00194 1.03208 D45 1.01876 -0.00003 -0.00271 0.00121 -0.00150 1.01727 D46 -3.13493 -0.00014 -0.00201 -0.00050 -0.00251 -3.13744 D47 -1.07151 -0.00005 -0.00204 -0.00009 -0.00213 -1.07364 D48 -0.00943 -0.00012 -0.00887 -0.00113 -0.01000 -0.01943 D49 -3.13144 -0.00021 -0.01080 -0.00032 -0.01112 3.14063 D50 2.07209 -0.00017 -0.00864 -0.00102 -0.00966 2.06243 D51 -1.04992 -0.00026 -0.01058 -0.00020 -0.01078 -1.06070 D52 -2.10767 -0.00008 -0.00852 -0.00114 -0.00966 -2.11733 D53 1.05350 -0.00017 -0.01045 -0.00033 -0.01078 1.04272 D54 1.00460 -0.00001 0.00095 -0.00249 -0.00155 1.00306 D55 3.10095 -0.00002 0.00102 -0.00263 -0.00161 3.09934 D56 -1.09007 0.00002 0.00110 -0.00212 -0.00101 -1.09109 D57 -1.13484 0.00005 0.00002 -0.00053 -0.00051 -1.13535 D58 0.96151 0.00004 0.00009 -0.00066 -0.00057 0.96094 D59 3.05366 0.00008 0.00018 -0.00015 0.00003 3.05369 D60 3.08383 -0.00006 0.00027 -0.00170 -0.00144 3.08239 D61 -1.10301 -0.00007 0.00034 -0.00184 -0.00150 -1.10451 D62 0.98915 -0.00003 0.00042 -0.00133 -0.00090 0.98825 D63 2.37248 -0.00008 -0.00100 -0.00351 -0.00452 2.36797 D64 -0.79860 -0.00007 -0.00200 -0.00030 -0.00230 -0.80090 D65 -1.76184 -0.00006 -0.00075 -0.00445 -0.00519 -1.76703 D66 1.35026 -0.00006 -0.00175 -0.00123 -0.00298 1.34729 D67 0.31162 -0.00002 -0.00098 -0.00333 -0.00431 0.30732 D68 -2.85946 -0.00002 -0.00198 -0.00011 -0.00209 -2.86155 D69 -0.01432 0.00007 0.00117 -0.00011 0.00105 -0.01326 D70 -3.13894 0.00005 0.00100 -0.00045 0.00056 -3.13838 D71 3.10222 0.00001 -0.00012 0.00041 0.00028 3.10250 D72 -0.02240 -0.00001 -0.00028 0.00007 -0.00021 -0.02262 D73 2.86774 0.00000 -0.00098 0.00127 0.00029 2.86803 D74 -0.27602 0.00000 -0.00108 0.00126 0.00018 -0.27583 D75 -0.29170 0.00003 -0.00080 0.00163 0.00082 -0.29088 D76 2.84773 0.00002 -0.00090 0.00161 0.00071 2.84844 D77 3.12818 -0.00001 -0.00024 -0.00009 -0.00033 3.12785 D78 -0.03312 -0.00001 -0.00029 -0.00038 -0.00067 -0.03379 D79 -0.01127 -0.00001 -0.00015 -0.00007 -0.00022 -0.01149 D80 3.11061 -0.00001 -0.00019 -0.00037 -0.00056 3.11005 D81 -3.13128 0.00001 0.00020 0.00012 0.00032 -3.13096 D82 0.00261 0.00001 0.00019 0.00042 0.00061 0.00322 D83 0.00820 0.00001 0.00010 0.00011 0.00021 0.00841 D84 -3.14110 0.00001 0.00009 0.00041 0.00050 -3.14060 D85 0.00634 0.00000 0.00008 -0.00006 0.00002 0.00636 D86 3.13819 -0.00000 0.00006 -0.00013 -0.00006 3.13813 D87 -3.11578 0.00001 0.00012 0.00024 0.00036 -3.11542 D88 0.01607 0.00001 0.00011 0.00017 0.00028 0.01635 D89 3.14011 0.00000 0.00008 0.00012 0.00020 3.14031 D90 0.00180 0.00000 0.00003 0.00015 0.00019 0.00199 D91 0.00820 0.00000 0.00009 0.00019 0.00028 0.00848 D92 -3.13011 0.00000 0.00005 0.00022 0.00026 -3.12984 D93 3.14005 -0.00000 -0.00012 -0.00009 -0.00021 3.13985 D94 0.00156 -0.00001 -0.00008 -0.00029 -0.00036 0.00119 D95 -0.00483 -0.00000 -0.00008 -0.00011 -0.00019 -0.00502 D96 3.13986 -0.00001 -0.00003 -0.00032 -0.00035 3.13951 D97 -0.00024 -0.00000 0.00001 -0.00002 -0.00001 -0.00026 D98 -3.13408 -0.00001 0.00002 -0.00032 -0.00030 -3.13438 D99 3.13824 0.00000 -0.00004 0.00018 0.00014 3.13838 D100 0.00440 -0.00000 -0.00003 -0.00011 -0.00014 0.00426 D101 -3.12418 -0.00002 -0.00056 0.00021 -0.00035 -3.12453 D102 0.01482 -0.00007 -0.00119 -0.00034 -0.00153 0.01329 D103 -0.00111 0.00006 0.00127 -0.00056 0.00071 -0.00040 D104 3.13790 0.00001 0.00064 -0.00111 -0.00048 3.13742 D105 -0.01280 -0.00014 -0.00096 -0.00093 -0.00189 -0.01469 D106 3.12351 0.00004 0.00055 -0.00002 0.00053 3.12405 D107 -3.13540 -0.00023 -0.00284 -0.00014 -0.00298 -3.13837 D108 0.00091 -0.00005 -0.00133 0.00078 -0.00055 0.00036 D109 -3.14112 -0.00003 -0.00045 0.00014 -0.00030 -3.14142 D110 0.00041 -0.00003 -0.00035 0.00007 -0.00028 0.00013 D111 0.00309 0.00003 0.00020 0.00070 0.00089 0.00398 D112 -3.13857 0.00003 0.00029 0.00063 0.00092 -3.13765 D113 -3.14112 -0.00002 -0.00050 0.00018 -0.00032 -3.14144 D114 -0.00089 0.00002 0.00016 -0.00003 0.00013 -0.00076 D115 0.00054 -0.00003 -0.00059 0.00025 -0.00035 0.00019 D116 3.14077 0.00001 0.00007 0.00004 0.00011 3.14088 D117 -0.00074 0.00004 0.00056 -0.00005 0.00051 -0.00023 D118 3.14124 0.00007 0.00103 0.00001 0.00104 -3.14091 D119 -3.14095 -0.00000 -0.00011 0.00016 0.00005 -3.14090 D120 0.00103 0.00003 0.00036 0.00021 0.00058 0.00160 D121 3.13641 0.00017 0.00190 0.00043 0.00232 3.13874 D122 0.00001 -0.00000 0.00041 -0.00047 -0.00006 -0.00005 D123 -0.00556 0.00014 0.00144 0.00037 0.00181 -0.00375 D124 3.14123 -0.00004 -0.00005 -0.00053 -0.00058 3.14065 Item Value Threshold Converged? Maximum Force 0.000654 0.000002 NO RMS Force 0.000131 0.000001 NO Maximum Displacement 0.045274 0.000006 NO RMS Displacement 0.009044 0.000004 NO Predicted change in Energy=-1.403143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965962 7.961404 6.682007 2 9 0 -2.018808 10.803898 2.799744 3 9 0 2.366816 9.394881 -0.053686 4 8 0 1.080954 8.430778 4.455887 5 7 0 1.117531 11.187005 5.102041 6 7 0 2.096880 10.912322 5.987031 7 7 0 2.737759 12.566176 4.582970 8 7 0 -0.485165 7.384841 6.488442 9 7 0 3.763776 4.231104 11.984973 10 6 0 3.042225 11.764467 5.634824 11 6 0 1.517894 12.169213 4.273584 12 6 0 -0.112538 10.432660 5.107538 13 6 0 -0.058719 9.194241 4.172798 14 6 0 -1.351987 8.337058 4.371445 15 6 0 -1.359434 7.112794 3.449017 16 6 0 -1.471262 7.888671 5.801042 17 6 0 -2.184839 7.268403 8.041133 18 6 0 -0.862517 7.033573 7.765635 19 6 0 2.982489 4.709405 11.270004 20 6 0 0.126041 6.445948 8.679644 21 6 0 -0.111657 6.375346 10.059354 22 6 0 0.819013 5.805051 10.911388 23 6 0 2.018400 5.297516 10.393675 24 6 0 2.271306 5.371439 9.018173 25 6 0 1.331339 5.941008 8.174175 26 6 0 0.055554 9.651670 2.724130 27 6 0 1.173065 9.306557 1.963998 28 6 0 1.281306 9.742521 0.652599 29 6 0 0.309029 10.523201 0.047580 30 6 0 -0.810461 10.875136 0.793934 31 6 0 -0.916399 10.438372 2.103825 32 1 0 3.985258 11.812371 6.162330 33 1 0 0.895219 12.560211 3.480834 34 1 0 0.927918 8.011637 5.323495 35 1 0 -2.214476 8.967537 4.136506 36 1 0 -2.735436 7.054633 8.945882 37 1 0 -1.024986 6.786312 10.477316 38 1 0 0.629060 5.757103 11.978217 39 1 0 3.200769 4.980072 8.618705 40 1 0 1.522239 5.993171 7.108141 41 1 0 1.953237 8.700531 2.407412 42 1 0 0.429275 10.845707 -0.980456 43 1 0 -1.603567 11.483539 0.373341 44 1 0 -0.935267 11.090688 4.821671 45 1 0 -0.267095 10.107034 6.137895 46 1 0 -0.471903 6.501848 3.628434 47 1 0 -2.247999 6.502518 3.630567 48 1 0 -1.363232 7.421442 2.400775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903962 0.000000 3 F 8.709934 5.418587 0.000000 4 O 4.642569 4.240641 4.787399 0.000000 5 N 5.438355 3.909471 5.599460 2.831191 0.000000 6 N 5.901125 5.206673 6.234241 3.087810 1.348252 7 N 7.625111 5.376843 5.629679 4.456755 2.190134 8 N 2.554261 5.258185 7.414411 2.770919 4.352837 9 N 9.344836 12.688906 13.173663 9.028949 10.137155 10 C 7.187363 5.880002 6.199215 4.043508 2.078886 11 C 6.603872 4.067499 5.209880 3.768295 1.345870 12 C 4.089998 3.016222 5.819143 2.420043 1.442961 13 C 4.033371 2.884133 4.877155 1.400668 2.493625 14 C 2.843366 3.000033 5.876246 2.436209 3.841157 15 C 3.708544 3.805336 5.600160 2.950655 5.046488 16 C 1.736525 4.219733 7.160821 2.935494 4.250819 17 C 1.713951 6.324512 9.527096 4.987033 5.907567 18 C 2.541574 6.341327 8.783288 4.084567 5.316607 19 C 8.185920 11.571565 12.270236 7.993537 9.136801 20 C 3.980910 7.626620 9.486218 4.763563 6.021620 21 C 4.697778 8.715001 10.841311 6.086540 7.016974 22 C 6.071537 9.941855 11.641110 6.973991 7.924837 23 C 6.761408 10.212105 11.227518 6.778898 7.968628 24 C 6.292421 9.305136 9.924507 5.620582 7.105497 25 C 4.977486 7.984716 8.983271 4.481887 6.083108 26 C 5.258455 2.374095 3.622725 2.353934 3.023163 27 C 6.418769 3.623335 2.346037 2.642913 3.658755 28 C 7.587188 4.077683 1.340905 4.028128 4.680907 29 C 7.829686 3.615525 2.349010 4.940372 5.161578 30 C 6.914146 2.342744 3.606203 4.791893 4.730138 31 C 5.594268 1.353964 4.064877 3.681311 3.699544 32 H 7.963634 6.955056 6.863124 4.773060 3.120761 33 H 6.804797 3.469881 4.967670 4.247052 2.136219 34 H 4.124364 4.780088 5.735667 0.975625 3.188724 35 H 2.838417 2.279790 6.223229 3.354098 4.118321 36 H 2.449593 7.235023 10.606694 6.051335 6.833518 37 H 4.421832 8.722029 11.367100 6.587629 7.269804 38 H 6.770005 10.803968 12.689363 7.996136 8.775205 39 H 7.118126 9.747884 9.767108 5.807757 7.431879 40 H 4.919297 7.365079 7.973501 3.629202 5.582485 41 H 6.558734 4.511675 2.590400 2.242743 3.760584 42 H 8.863418 4.503861 2.591884 5.984179 6.130820 43 H 7.352606 2.553775 4.506527 5.761353 5.463782 44 H 4.168572 2.311817 6.127693 3.357688 2.074094 45 H 3.490511 3.833715 6.766116 2.730608 2.038754 46 H 4.204158 4.646211 5.475945 2.610903 5.162220 47 H 3.457616 4.386875 6.575409 3.934624 5.952852 48 H 4.603178 3.468424 4.881814 3.349073 5.256472 6 7 8 9 10 6 N 0.000000 7 N 2.262156 0.000000 8 N 4.400169 6.392518 0.000000 9 N 9.131950 11.194453 7.629640 0.000000 10 C 1.320560 1.357141 5.687905 9.879099 0.000000 11 C 2.202476 1.319610 5.639863 11.292612 2.083357 12 C 2.425925 3.598785 3.366742 10.039135 3.464718 13 C 3.299977 4.399826 2.969510 10.013704 4.284791 14 C 4.597475 5.886951 2.477856 10.049661 5.714223 15 C 5.729227 6.914638 3.174344 10.364070 6.766862 16 C 4.680672 6.409259 1.303361 8.889568 5.951553 17 C 5.985866 8.016062 2.305059 7.756615 7.302541 18 C 5.192894 7.328099 1.377318 6.859974 6.493745 19 C 8.195747 10.320134 6.484282 1.162050 9.029547 20 C 5.575201 7.814153 2.460988 5.391089 6.786877 21 C 6.484258 8.742788 3.729612 4.829571 7.652847 22 C 7.208776 9.457445 4.874328 3.507353 8.264347 23 C 7.137977 9.333552 5.086807 2.591486 8.094216 24 C 6.318198 8.464800 4.248701 3.511371 7.274076 25 C 5.484853 7.666004 2.868107 4.833498 6.579370 26 C 4.050034 4.375369 4.427294 11.353266 4.675067 27 C 4.429076 4.464571 5.187804 11.527877 4.796879 28 C 5.521754 5.053918 6.537288 12.843717 5.657885 29 C 6.214894 5.535542 7.208657 13.929361 6.342585 30 C 5.951661 5.459512 6.686957 13.795149 6.250465 31 C 4.937992 4.901691 5.360492 12.572641 5.467832 32 H 2.099235 2.149152 6.300321 9.561790 1.081605 33 H 3.231185 2.147019 6.142933 12.244306 3.143647 34 H 3.196987 4.956584 1.935659 8.167607 4.318675 35 H 5.078821 6.137928 3.320700 10.944027 6.140088 36 H 6.854767 8.908870 3.348398 7.710262 8.156409 37 H 6.850742 9.072397 4.069491 5.633326 8.048227 38 H 8.038973 10.271308 5.833409 3.486425 9.063687 39 H 6.582999 8.605261 4.889483 3.494236 7.413279 40 H 5.077908 7.145514 2.520008 5.649147 6.147266 41 H 4.210265 4.504635 4.932712 10.723036 4.581462 42 H 7.164581 6.264249 8.282405 14.932321 7.171719 43 H 6.747823 6.143304 7.446113 14.704971 7.024635 44 H 3.253275 3.965496 4.088279 10.974871 4.115293 45 H 2.501924 4.182621 2.753320 9.217526 3.735206 46 H 5.622625 6.927419 2.993242 9.639969 6.638513 47 H 6.623992 7.907768 3.471819 10.540249 7.726035 48 H 6.084394 6.931695 4.181072 11.327900 6.980616 11 12 13 14 15 11 C 0.000000 12 C 2.523768 0.000000 13 C 3.368430 1.552520 0.000000 14 C 4.788653 2.543543 1.564214 0.000000 15 C 5.875908 3.914966 2.558934 1.532891 0.000000 16 C 5.439781 2.966304 2.520113 1.503005 2.479216 17 C 7.205733 4.786745 4.815937 3.911812 4.668301 18 C 6.650982 4.379696 4.268847 3.668674 4.345848 19 C 10.331682 8.961631 8.929335 8.918388 9.262635 20 C 7.355704 5.358240 5.281942 4.931677 5.478210 21 C 8.348621 6.401741 6.526907 6.143211 6.767373 22 C 9.222333 7.481125 7.593788 7.341331 7.883071 23 C 9.215543 7.671626 7.628774 7.540926 7.933050 24 C 8.323971 6.825814 6.597006 6.596607 6.872415 25 C 7.351187 5.627076 5.341049 5.234696 5.562415 26 C 3.298070 2.513729 1.523462 2.534368 2.995587 27 C 3.694305 3.578090 2.531542 3.620997 3.664891 28 C 4.365356 4.718641 3.806321 4.768582 4.659284 29 C 4.693593 5.078296 4.349574 5.121914 5.097491 30 C 4.382218 4.392045 3.848018 4.419692 4.637462 31 C 3.691808 3.109424 2.562055 3.122076 3.614594 32 H 3.127712 4.450632 5.212157 6.615984 7.616680 33 H 1.081229 2.861506 3.566310 4.866019 5.895662 34 H 4.328490 2.643963 1.922527 2.492040 3.090885 35 H 4.919360 2.740006 2.167949 1.093887 2.154951 36 H 8.128968 5.746612 5.875804 4.948132 5.666771 37 H 8.598148 6.554612 6.817532 6.308201 7.043823 38 H 10.063128 8.343682 8.556373 8.273070 8.862238 39 H 8.567141 7.282652 6.938989 7.073624 7.215929 40 H 6.795456 5.136534 4.621960 4.609173 4.790280 41 H 3.962811 3.815545 2.721820 3.861870 3.818329 42 H 5.526453 6.125997 5.433369 6.173254 6.062536 43 H 5.042376 5.073473 4.697160 5.093964 5.350027 44 H 2.735254 1.091606 2.187666 2.821141 4.229390 45 H 3.303698 1.091584 2.176745 2.725830 4.169981 46 H 6.041071 4.215232 2.777775 2.166705 1.092317 47 H 6.834241 4.710378 3.511743 2.171929 1.093135 48 H 5.860856 4.237716 2.825711 2.173021 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.431446 0.000000 18 C 2.227417 1.370977 0.000000 19 C 7.736483 6.608734 5.697933 0.000000 20 C 3.594326 2.534620 1.469002 4.229047 0.000000 21 C 4.719312 3.028011 2.501641 3.716823 1.401815 22 C 5.975154 4.404871 3.772609 2.451464 2.423147 23 C 6.323298 5.204427 4.268510 1.429439 2.799610 24 C 5.540144 4.940679 3.761966 2.452511 2.423083 25 C 4.156889 3.760743 2.484675 3.718508 1.401145 26 C 3.860922 6.242583 5.754481 10.296839 6.763857 27 C 4.870911 7.236101 6.555077 10.536108 7.374229 28 C 6.125345 8.527945 7.907569 11.872471 8.754169 29 C 6.573622 8.983873 8.550929 12.918606 9.548298 30 C 5.867432 8.210927 7.960208 12.733842 9.092808 31 C 4.525291 6.849034 6.606939 11.490919 7.763216 32 H 6.730495 7.889717 6.993455 8.806020 7.073112 33 H 5.727730 7.634548 7.210609 11.254467 8.062473 34 H 2.449333 4.198476 3.182186 7.105417 3.789211 35 H 2.118254 4.258409 4.328808 9.799333 5.698819 36 H 3.490526 1.080475 2.213877 6.602750 2.937590 37 H 4.825132 2.740923 2.727774 4.582767 2.161559 38 H 6.863849 5.069781 4.647583 2.671679 3.407069 39 H 6.182802 5.880036 4.631943 2.674003 3.406825 40 H 3.776569 4.029779 2.683617 4.593636 2.150348 41 H 4.889073 7.135368 6.278357 9.774149 6.911055 42 H 7.638378 10.050858 9.627834 13.937247 10.619198 43 H 6.511568 8.769280 8.660101 13.625639 9.867296 44 H 3.391073 5.151333 5.013222 9.881831 6.130575 45 H 2.546492 3.918913 3.528487 8.126053 4.474214 46 H 2.764457 4.795171 4.189480 8.575504 5.086786 47 H 2.689926 4.477015 4.393218 9.430496 5.579646 48 H 3.433917 5.701938 5.402118 10.242249 6.526387 21 22 23 24 25 21 C 0.000000 22 C 1.384682 0.000000 23 C 2.410525 1.401480 0.000000 24 C 2.787543 2.425167 1.400511 0.000000 25 C 2.413460 2.788064 2.410875 1.385741 0.000000 26 C 8.035407 9.078025 9.035117 7.927478 6.715625 27 C 8.705016 9.614660 9.372644 8.151851 7.065286 28 C 10.087877 10.998188 10.732658 9.490484 8.427817 29 C 10.845151 11.855097 11.716288 10.529136 9.385262 30 C 10.323974 11.433452 11.457195 10.364655 9.132408 31 C 8.969183 10.102103 10.186415 9.145681 7.882116 32 H 7.844282 8.286528 8.013498 7.251143 6.750089 33 H 9.085334 10.042466 10.089383 9.177919 8.125977 34 H 5.117277 6.008779 5.853403 4.735608 3.546354 35 H 6.798635 8.068606 8.398718 7.542204 6.167289 36 H 2.930097 4.249562 5.270913 5.282597 4.286532 37 H 1.085244 2.133454 3.389057 3.872532 3.401657 38 H 2.147771 1.084668 2.156909 3.406988 3.872694 39 H 3.872264 3.407308 2.156221 1.084733 2.148435 40 H 3.394898 3.872287 3.394827 2.143799 1.084247 41 H 8.259691 9.054716 8.681311 7.408521 6.423183 42 H 11.922841 12.921922 12.754552 11.547003 10.424829 43 H 11.051619 12.213294 12.320414 11.274109 10.009312 44 H 7.095500 8.252279 8.563424 7.784764 6.549504 45 H 5.415487 6.517125 6.816642 6.096338 4.904814 46 H 6.442245 7.429227 7.308934 6.152423 4.922396 47 H 6.775651 7.931165 8.086645 7.122483 5.811310 48 H 7.830364 8.933389 8.934929 7.823192 6.540990 26 27 28 29 30 26 C 0.000000 27 C 1.394896 0.000000 28 C 2.408726 1.386199 0.000000 29 C 2.826258 2.428875 1.385940 0.000000 30 C 2.443871 2.786371 2.382914 1.390741 0.000000 31 C 1.395841 2.380423 2.723999 2.395206 1.384846 32 H 5.650878 5.640348 6.477096 7.250295 7.259270 33 H 3.120457 3.600591 4.010904 4.034880 3.601146 34 H 3.194906 3.608759 4.993808 5.875905 5.633694 35 H 2.759689 4.038584 4.995868 5.050493 4.096703 36 H 7.296877 8.312295 9.598828 10.023946 9.206303 37 H 8.336050 9.146565 10.515856 11.159002 10.513438 38 H 10.056574 10.638569 12.024084 12.851389 12.383645 39 H 8.152436 8.192386 9.477558 10.609082 10.586254 40 H 5.895365 6.128838 7.469250 8.476117 8.315304 41 H 2.146200 1.082844 2.148628 3.405047 3.869139 42 H 3.910160 3.404705 2.147054 1.084125 2.164780 43 H 3.410958 3.870287 3.381068 2.164808 1.084468 44 H 2.729868 3.974227 4.910388 4.966110 4.035431 45 H 3.459082 4.487342 5.711294 6.131643 5.426154 46 H 3.319240 3.652761 4.736169 5.440923 5.222514 47 H 4.005639 4.726919 5.641091 5.961717 5.406735 48 H 2.662974 3.190178 3.929009 4.237321 3.849090 31 32 33 34 35 31 C 0.000000 32 H 6.510420 0.000000 33 H 3.111321 4.159090 0.000000 34 H 4.433602 4.949399 4.907749 0.000000 35 H 2.824916 7.115739 4.796605 3.492468 0.000000 36 H 7.846804 8.692063 8.565034 5.240010 5.201989 37 H 9.135901 8.305596 9.272317 5.645983 6.810176 38 H 11.036591 9.041840 10.888464 7.032607 8.937842 39 H 9.443928 7.302706 9.443082 5.021419 8.081762 40 H 7.123899 6.389375 7.528382 2.759054 5.624990 41 H 3.368540 5.283187 4.143521 3.166923 4.520054 42 H 3.389624 8.037340 4.802055 6.929675 6.058073 43 H 2.135216 8.053290 4.130335 6.554887 4.567809 44 H 2.795095 5.150705 2.703335 3.633710 2.571691 45 H 4.099403 4.581624 3.798556 2.545976 3.016008 46 H 4.244788 7.381637 6.212453 2.666870 3.061752 47 H 4.426629 8.570756 6.826265 3.902550 2.516629 48 H 3.064263 7.876287 5.716125 3.760318 2.475438 36 37 38 39 40 36 H 0.000000 37 H 2.311477 0.000000 38 H 4.711526 2.459236 0.000000 39 H 6.296776 4.957212 4.301603 0.000000 40 H 4.757288 4.297531 4.956928 2.475003 0.000000 41 H 8.212443 8.812344 10.100373 7.346994 5.441729 42 H 11.086921 12.242308 13.923398 11.585799 9.495634 43 H 9.715183 11.157464 13.132015 11.548279 9.234302 44 H 6.044789 7.107885 9.061479 8.298428 6.103439 45 H 4.826453 5.516536 7.337190 6.668301 4.589876 46 H 5.805549 6.877064 8.454918 6.380214 4.042736 47 H 5.366097 6.960910 8.860947 7.542442 5.154381 48 H 6.697456 8.108533 9.923036 8.090306 5.703086 41 42 43 44 45 41 H 0.000000 42 H 4.289742 0.000000 43 H 4.953123 2.524291 0.000000 44 H 4.459255 5.965456 4.515372 0.000000 45 H 4.563401 7.190375 6.075442 1.773831 0.000000 46 H 3.493766 6.397116 6.057519 4.764029 4.397352 47 H 4.896708 6.876963 5.986266 4.918669 4.816971 48 H 3.554586 5.135309 4.546304 4.416702 4.730749 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774054 1.771897 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309900 0.0725130 0.0655661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1578494939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.002431 0.002198 -0.003600 Rot= 1.000000 -0.000108 0.000081 -0.000026 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2149 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3115 1482. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190269 A.U. after 9 cycles NFock= 9 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 0.000052603 -0.000066982 -0.000007100 2 9 -0.000024523 0.000036170 0.000049394 3 9 -0.000092559 0.000034099 0.000053213 4 8 -0.000112761 0.000044210 -0.000057321 5 7 -0.000145351 -0.000210937 -0.000039461 6 7 -0.000017495 0.000147246 -0.000091344 7 7 -0.000124625 -0.000083861 0.000101861 8 7 -0.000026614 -0.000105089 0.000004397 9 7 0.000001331 -0.000025664 -0.000076641 10 6 0.000231647 -0.000017097 0.000040610 11 6 -0.000000681 0.000114747 -0.000030211 12 6 0.000054341 0.000123310 0.000018953 13 6 0.000139591 -0.000141105 0.000107405 14 6 0.000048235 -0.000000869 0.000033103 15 6 -0.000014142 0.000010110 -0.000007932 16 6 -0.000043780 0.000079568 -0.000017668 17 6 0.000009298 0.000031562 0.000092637 18 6 -0.000038962 0.000010167 -0.000004428 19 6 -0.000044668 0.000066210 0.000133020 20 6 -0.000025408 0.000012719 -0.000004140 21 6 0.000030320 -0.000035027 0.000050337 22 6 -0.000080013 0.000040612 -0.000024600 23 6 0.000094531 -0.000064838 -0.000060159 24 6 -0.000069873 0.000037787 -0.000031273 25 6 0.000070276 -0.000020072 -0.000006883 26 6 0.000043135 0.000013642 -0.000007126 27 6 -0.000006955 0.000004213 0.000016811 28 6 0.000126135 -0.000044862 -0.000113080 29 6 -0.000024472 0.000021112 0.000025425 30 6 0.000008102 -0.000005078 0.000010307 31 6 0.000046185 -0.000016235 -0.000045585 32 1 0.000012391 0.000003126 0.000012494 33 1 -0.000011550 -0.000032618 -0.000022998 34 1 -0.000041349 0.000058767 -0.000109088 35 1 0.000001909 -0.000019037 -0.000023134 36 1 -0.000004098 -0.000000271 0.000009507 37 1 -0.000002679 -0.000000357 0.000008152 38 1 -0.000001963 -0.000004213 0.000013919 39 1 0.000016719 -0.000006870 -0.000007297 40 1 -0.000001109 -0.000001132 -0.000003972 41 1 -0.000009389 0.000002886 0.000022138 42 1 0.000012501 -0.000004922 -0.000002872 43 1 -0.000009402 -0.000001059 0.000009197 44 1 -0.000028607 -0.000006315 -0.000021064 45 1 -0.000033761 0.000010151 0.000011316 46 1 0.000015194 0.000015814 0.000011762 47 1 0.000014804 0.000004271 0.000001062 48 1 0.000007541 -0.000007990 -0.000021642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231647 RMS 0.000058141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215238 RMS 0.000036817 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= -1.33D-05 DEPred=-1.40D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4445D-01 9.9253D-02 Trust test= 9.46D-01 RLast= 3.31D-02 DXMaxT set to 9.93D-02 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00331 0.00615 0.00770 0.00874 Eigenvalues --- 0.01115 0.01172 0.01312 0.01524 0.01664 Eigenvalues --- 0.01709 0.01762 0.01801 0.01862 0.02005 Eigenvalues --- 0.02054 0.02080 0.02103 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02186 0.02192 0.02213 Eigenvalues --- 0.02217 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02298 0.02373 0.02487 Eigenvalues --- 0.02509 0.02552 0.03154 0.04183 0.04505 Eigenvalues --- 0.04963 0.05408 0.05445 0.05583 0.05630 Eigenvalues --- 0.05902 0.06785 0.07363 0.09589 0.12730 Eigenvalues --- 0.15625 0.15880 0.15978 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16031 0.16099 0.16939 Eigenvalues --- 0.18568 0.18773 0.20556 0.21983 0.22044 Eigenvalues --- 0.22372 0.22871 0.23206 0.23526 0.23709 Eigenvalues --- 0.23809 0.24017 0.24573 0.24916 0.24954 Eigenvalues --- 0.24991 0.24999 0.25000 0.25125 0.25177 Eigenvalues --- 0.26190 0.27232 0.27713 0.29174 0.29519 Eigenvalues --- 0.30691 0.31394 0.33448 0.34379 0.34447 Eigenvalues --- 0.34507 0.34573 0.34608 0.34777 0.35329 Eigenvalues --- 0.35419 0.35423 0.35453 0.35482 0.35500 Eigenvalues --- 0.35602 0.35739 0.35827 0.35858 0.35962 Eigenvalues --- 0.37311 0.38925 0.41027 0.41723 0.42444 Eigenvalues --- 0.43035 0.43193 0.44943 0.45504 0.46211 Eigenvalues --- 0.46734 0.46768 0.47007 0.47062 0.47641 Eigenvalues --- 0.47760 0.48117 0.48310 0.49689 0.52072 Eigenvalues --- 0.52434 0.53886 0.54390 0.56862 0.59411 Eigenvalues --- 0.63003 0.64352 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.84182777D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69385 0.02802 3.00000 -0.89073 -0.58984 RFO-DIIS coefs: -0.40308 -0.83822 Iteration 1 RMS(Cart)= 0.00251606 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28156 0.00000 0.00033 -0.00050 -0.00017 3.28139 R2 3.23890 0.00001 -0.00004 0.00016 0.00012 3.23902 R3 2.55862 0.00006 -0.00002 0.00013 0.00011 2.55873 R4 2.53394 -0.00011 -0.00011 -0.00012 -0.00023 2.53371 R5 2.64688 -0.00022 -0.00012 -0.00042 -0.00054 2.64634 R6 1.84366 -0.00012 -0.00021 0.00019 -0.00002 1.84365 R7 2.54783 0.00004 0.00014 -0.00022 -0.00008 2.54775 R8 2.54332 0.00002 0.00002 0.00002 0.00005 2.54337 R9 2.72680 -0.00009 0.00005 -0.00046 -0.00041 2.72639 R10 2.49550 0.00002 -0.00003 0.00005 0.00002 2.49552 R11 2.56463 -0.00002 0.00005 -0.00008 -0.00003 2.56459 R12 2.49370 0.00002 0.00005 -0.00020 -0.00015 2.49355 R13 2.46300 0.00003 -0.00005 0.00011 0.00006 2.46305 R14 2.60275 0.00004 0.00010 -0.00008 0.00001 2.60277 R15 2.19596 -0.00004 0.00003 -0.00008 -0.00005 2.19591 R16 2.04394 0.00002 0.00003 -0.00002 0.00001 2.04395 R17 2.04323 0.00001 -0.00002 0.00008 0.00005 2.04328 R18 2.93384 0.00002 0.00022 -0.00036 -0.00014 2.93369 R19 2.06284 0.00002 -0.00008 0.00014 0.00006 2.06290 R20 2.06279 0.00001 -0.00009 0.00018 0.00010 2.06289 R21 2.95594 0.00002 0.00025 -0.00090 -0.00065 2.95529 R22 2.87893 0.00000 0.00004 -0.00030 -0.00026 2.87867 R23 2.89674 -0.00001 -0.00005 -0.00003 -0.00007 2.89667 R24 2.84027 0.00009 0.00020 -0.00021 -0.00001 2.84026 R25 2.06715 -0.00001 -0.00005 0.00014 0.00009 2.06724 R26 2.06418 0.00000 -0.00001 0.00003 0.00001 2.06419 R27 2.06573 -0.00001 -0.00006 0.00006 0.00000 2.06573 R28 2.06499 0.00002 0.00004 -0.00000 0.00004 2.06503 R29 2.59077 -0.00002 -0.00003 0.00000 -0.00003 2.59074 R30 2.04180 0.00001 0.00003 -0.00003 -0.00000 2.04180 R31 2.77601 -0.00001 0.00001 -0.00005 -0.00004 2.77597 R32 2.70125 -0.00001 -0.00012 0.00017 0.00004 2.70129 R33 2.64905 0.00003 0.00011 -0.00015 -0.00004 2.64900 R34 2.64778 0.00004 0.00019 -0.00023 -0.00005 2.64773 R35 2.61667 -0.00006 -0.00007 -0.00001 -0.00007 2.61660 R36 2.05081 0.00001 -0.00001 0.00004 0.00003 2.05084 R37 2.64841 0.00005 0.00015 -0.00016 -0.00001 2.64840 R38 2.04973 0.00001 0.00002 0.00001 0.00002 2.04975 R39 2.64658 0.00002 0.00010 -0.00013 -0.00003 2.64655 R40 2.61867 -0.00005 -0.00009 0.00005 -0.00004 2.61863 R41 2.04985 0.00002 0.00004 -0.00001 0.00003 2.04987 R42 2.04893 0.00000 -0.00000 0.00002 0.00002 2.04895 R43 2.63597 -0.00001 0.00006 -0.00013 -0.00007 2.63590 R44 2.63776 -0.00003 -0.00005 -0.00004 -0.00009 2.63767 R45 2.61954 0.00004 0.00004 0.00001 0.00005 2.61959 R46 2.04628 0.00000 0.00001 -0.00000 0.00001 2.04629 R47 2.61905 0.00002 0.00010 -0.00007 0.00002 2.61907 R48 2.62812 0.00000 -0.00007 0.00011 0.00004 2.62816 R49 2.04870 0.00000 0.00003 -0.00004 -0.00001 2.04869 R50 2.61698 -0.00002 0.00003 -0.00008 -0.00006 2.61692 R51 2.04935 0.00000 -0.00001 0.00002 0.00001 2.04936 A1 1.56387 0.00008 0.00012 0.00002 0.00013 1.56401 A2 1.86113 -0.00011 -0.00040 -0.00089 -0.00129 1.85984 A3 1.91415 -0.00007 -0.00020 0.00019 -0.00001 1.91414 A4 2.10622 0.00010 -0.00030 0.00057 0.00027 2.10649 A5 2.26198 -0.00002 0.00048 -0.00070 -0.00022 2.26176 A6 1.78591 0.00013 0.00036 -0.00026 0.00010 1.78602 A7 1.78380 0.00013 0.00029 -0.00010 0.00019 1.78399 A8 1.96099 0.00003 -0.00001 0.00013 0.00013 1.96112 A9 2.01231 -0.00015 -0.00039 0.00020 -0.00019 2.01212 A10 2.12076 0.00008 0.00021 -0.00013 0.00008 2.12084 A11 2.15009 0.00008 0.00018 -0.00008 0.00010 2.15020 A12 1.92859 -0.00003 -0.00005 -0.00004 -0.00009 1.92850 A13 2.14590 -0.00001 -0.00014 0.00009 -0.00005 2.14585 A14 2.20866 0.00004 0.00020 -0.00005 0.00014 2.20881 A15 1.96618 -0.00005 -0.00021 0.00006 -0.00015 1.96603 A16 1.90325 0.00002 0.00041 -0.00052 -0.00011 1.90314 A17 1.85484 0.00004 -0.00006 0.00034 0.00029 1.85513 A18 1.92763 -0.00001 -0.00001 -0.00024 -0.00025 1.92738 A19 1.91268 0.00002 0.00008 0.00009 0.00017 1.91285 A20 1.89684 -0.00001 -0.00022 0.00029 0.00008 1.89692 A21 1.91911 0.00008 0.00030 0.00027 0.00057 1.91968 A22 1.92662 -0.00003 -0.00016 -0.00048 -0.00065 1.92597 A23 1.87006 -0.00004 -0.00015 0.00020 0.00005 1.87011 A24 1.90922 -0.00001 0.00017 -0.00031 -0.00014 1.90908 A25 1.91305 -0.00007 -0.00015 0.00020 0.00004 1.91309 A26 1.92550 0.00006 -0.00000 0.00015 0.00014 1.92565 A27 1.94471 -0.00006 -0.00029 -0.00012 -0.00042 1.94429 A28 1.92825 0.00008 0.00019 -0.00116 -0.00097 1.92727 A29 1.88469 -0.00001 0.00013 0.00015 0.00028 1.88497 A30 1.91104 -0.00001 0.00041 -0.00028 0.00012 1.91117 A31 1.90419 0.00002 -0.00017 0.00055 0.00038 1.90456 A32 1.88984 -0.00002 -0.00027 0.00093 0.00066 1.89050 A33 1.92188 -0.00004 -0.00005 -0.00032 -0.00037 1.92151 A34 1.92825 0.00000 -0.00005 0.00025 0.00020 1.92844 A35 1.93017 0.00003 -0.00001 0.00008 0.00006 1.93022 A36 1.89751 0.00001 0.00009 -0.00003 0.00006 1.89758 A37 1.89480 0.00000 0.00007 -0.00014 -0.00007 1.89473 A38 1.89039 -0.00000 -0.00003 0.00016 0.00012 1.89051 A39 1.98215 -0.00008 -0.00014 0.00001 -0.00014 1.98201 A40 2.13927 0.00003 -0.00045 0.00103 0.00056 2.13984 A41 2.16148 0.00005 0.00062 -0.00102 -0.00042 2.16106 A42 1.92781 -0.00006 -0.00014 0.00004 -0.00010 1.92771 A43 2.10803 0.00003 0.00019 -0.00014 0.00005 2.10808 A44 2.24706 0.00003 -0.00006 0.00009 0.00003 2.24709 A45 1.98987 0.00003 0.00018 -0.00020 -0.00002 1.98985 A46 2.08819 -0.00002 -0.00005 0.00003 -0.00002 2.08817 A47 2.20502 -0.00001 -0.00013 0.00017 0.00004 2.20506 A48 2.11581 0.00001 -0.00002 0.00004 0.00002 2.11582 A49 2.09276 -0.00002 -0.00007 0.00008 0.00001 2.09277 A50 2.07462 0.00001 0.00010 -0.00013 -0.00003 2.07459 A51 2.10877 -0.00000 -0.00006 0.00009 0.00003 2.10880 A52 2.09750 0.00001 0.00007 -0.00011 -0.00004 2.09746 A53 2.07674 -0.00001 -0.00000 0.00001 0.00001 2.07675 A54 2.09099 0.00000 -0.00007 0.00013 0.00006 2.09105 A55 2.10100 0.00000 -0.00005 0.00012 0.00007 2.10107 A56 2.09116 -0.00000 0.00012 -0.00025 -0.00013 2.09103 A57 2.09408 -0.00003 -0.00008 0.00006 -0.00003 2.09405 A58 2.09674 0.00003 -0.00008 0.00024 0.00016 2.09691 A59 2.09236 -0.00000 0.00016 -0.00030 -0.00014 2.09222 A60 2.09138 0.00001 -0.00011 0.00023 0.00012 2.09150 A61 2.09137 -0.00000 0.00012 -0.00025 -0.00013 2.09124 A62 2.10043 -0.00001 -0.00001 0.00002 0.00001 2.10044 A63 2.10819 -0.00001 -0.00002 -0.00003 -0.00004 2.10815 A64 2.08153 0.00001 0.00002 -0.00003 -0.00001 2.08151 A65 2.09344 0.00001 -0.00000 0.00006 0.00006 2.09350 A66 2.09901 0.00002 0.00015 -0.00003 0.00011 2.09912 A67 2.14073 -0.00004 -0.00009 -0.00017 -0.00028 2.14045 A68 2.04331 0.00001 -0.00003 0.00019 0.00016 2.04347 A69 2.09472 -0.00000 0.00004 -0.00011 -0.00007 2.09465 A70 2.08579 -0.00002 -0.00004 -0.00010 -0.00014 2.08565 A71 2.10267 0.00003 0.00000 0.00021 0.00021 2.10288 A72 2.07142 0.00003 0.00006 0.00002 0.00008 2.07151 A73 2.07603 0.00001 0.00004 -0.00005 -0.00001 2.07602 A74 2.13573 -0.00003 -0.00010 0.00003 -0.00008 2.13566 A75 2.06346 0.00001 0.00008 -0.00000 0.00008 2.06354 A76 2.09869 -0.00002 -0.00010 -0.00002 -0.00012 2.09857 A77 2.12104 0.00001 0.00002 0.00002 0.00004 2.12108 A78 2.08217 -0.00000 -0.00004 0.00001 -0.00003 2.08214 A79 2.12061 0.00001 0.00003 0.00006 0.00010 2.12071 A80 2.08040 -0.00001 0.00001 -0.00007 -0.00006 2.08034 A81 2.08368 -0.00002 -0.00006 -0.00007 -0.00012 2.08356 A82 2.05252 0.00001 0.00000 0.00018 0.00019 2.05271 A83 2.14698 0.00001 0.00006 -0.00012 -0.00006 2.14692 A84 3.13864 0.00014 0.00026 0.00503 0.00529 3.14393 A85 3.14259 0.00006 0.00064 0.00230 0.00294 3.14553 D1 -0.00063 0.00004 0.00070 0.00077 0.00146 0.00083 D2 3.11625 0.00003 0.00035 0.00140 0.00175 3.11799 D3 0.00775 -0.00003 -0.00055 -0.00084 -0.00139 0.00636 D4 -3.11039 -0.00001 -0.00011 -0.00032 -0.00043 -3.11082 D5 1.23606 0.00004 -0.00277 0.00425 0.00148 1.23754 D6 -0.87198 0.00002 -0.00307 0.00477 0.00171 -0.87027 D7 -2.96918 -0.00002 -0.00288 0.00475 0.00187 -2.96730 D8 0.00416 -0.00002 -0.00007 -0.00062 -0.00070 0.00346 D9 3.10608 -0.00001 -0.00085 0.00099 0.00015 3.10623 D10 -0.00549 0.00000 -0.00007 0.00026 0.00019 -0.00530 D11 -3.13799 -0.00001 0.00022 -0.00046 -0.00025 -3.13824 D12 -3.10279 -0.00001 0.00079 -0.00157 -0.00077 -3.10356 D13 0.04789 -0.00002 0.00108 -0.00230 -0.00121 0.04668 D14 -1.58465 -0.00002 -0.00103 0.00094 -0.00009 -1.58474 D15 2.55191 0.00002 -0.00117 0.00158 0.00041 2.55231 D16 0.51010 0.00000 -0.00110 0.00131 0.00021 0.51031 D17 1.50845 -0.00001 -0.00199 0.00294 0.00095 1.50940 D18 -0.63818 0.00003 -0.00212 0.00358 0.00146 -0.63673 D19 -2.67999 0.00002 -0.00205 0.00331 0.00126 -2.67873 D20 -0.00166 0.00003 0.00020 0.00081 0.00101 -0.00065 D21 3.13295 -0.00000 -0.00008 0.00009 0.00001 3.13296 D22 -0.00148 -0.00003 -0.00024 -0.00066 -0.00091 -0.00239 D23 -3.13596 0.00000 0.00005 0.00007 0.00011 -3.13584 D24 0.00410 0.00002 0.00018 0.00021 0.00039 0.00449 D25 3.13620 0.00003 -0.00012 0.00097 0.00085 3.13705 D26 -0.00673 -0.00003 -0.00064 -0.00047 -0.00110 -0.00784 D27 -3.12325 -0.00002 -0.00025 -0.00115 -0.00141 -3.12466 D28 0.01305 0.00001 0.00020 -0.00020 0.00000 0.01305 D29 3.13937 0.00001 0.00016 0.00002 0.00018 3.13956 D30 0.89977 0.00001 0.00093 0.00052 0.00145 0.90122 D31 3.01825 0.00002 0.00102 -0.00011 0.00092 3.01917 D32 -1.15165 0.00005 0.00103 0.00000 0.00103 -1.15062 D33 3.03271 -0.00001 0.00131 -0.00028 0.00102 3.03374 D34 -1.13199 -0.00000 0.00140 -0.00091 0.00049 -1.13150 D35 0.98129 0.00003 0.00140 -0.00080 0.00060 0.98189 D36 -1.16128 -0.00002 0.00108 -0.00001 0.00108 -1.16020 D37 0.95720 -0.00001 0.00117 -0.00063 0.00054 0.95774 D38 3.07048 0.00002 0.00118 -0.00052 0.00065 3.07114 D39 -1.04627 0.00004 0.00060 0.00088 0.00147 -1.04480 D40 1.08221 0.00004 0.00104 -0.00037 0.00067 1.08288 D41 -3.13718 0.00005 0.00090 0.00019 0.00108 -3.13609 D42 3.12298 -0.00004 0.00023 0.00105 0.00128 3.12426 D43 -1.03172 -0.00003 0.00067 -0.00020 0.00047 -1.03125 D44 1.03208 -0.00002 0.00053 0.00036 0.00088 1.03296 D45 1.01727 0.00001 0.00032 0.00091 0.00123 1.01849 D46 -3.13744 0.00002 0.00076 -0.00033 0.00042 -3.13701 D47 -1.07364 0.00003 0.00062 0.00022 0.00084 -1.07280 D48 -0.01943 -0.00000 -0.00161 0.00104 -0.00057 -0.02000 D49 3.14063 0.00001 -0.00223 0.00175 -0.00048 3.14014 D50 2.06243 0.00004 -0.00143 0.00158 0.00016 2.06259 D51 -1.06070 0.00005 -0.00204 0.00229 0.00025 -1.06045 D52 -2.11733 0.00002 -0.00132 0.00142 0.00010 -2.11724 D53 1.04272 0.00003 -0.00194 0.00213 0.00019 1.04291 D54 1.00306 0.00003 0.00063 -0.00181 -0.00118 1.00188 D55 3.09934 0.00002 0.00069 -0.00189 -0.00121 3.09814 D56 -1.09109 0.00004 0.00060 -0.00148 -0.00089 -1.09197 D57 -1.13535 -0.00003 0.00031 -0.00007 0.00025 -1.13510 D58 0.96094 -0.00003 0.00037 -0.00015 0.00022 0.96115 D59 3.05369 -0.00002 0.00028 0.00025 0.00054 3.05423 D60 3.08239 -0.00001 0.00051 -0.00135 -0.00085 3.08154 D61 -1.10451 -0.00001 0.00056 -0.00144 -0.00088 -1.10539 D62 0.98825 0.00000 0.00048 -0.00103 -0.00055 0.98769 D63 2.36797 0.00000 0.00100 -0.00112 -0.00013 2.36784 D64 -0.80090 -0.00001 0.00060 -0.00040 0.00020 -0.80071 D65 -1.76703 -0.00002 0.00102 -0.00224 -0.00121 -1.76825 D66 1.34729 -0.00004 0.00062 -0.00151 -0.00089 1.34639 D67 0.30732 -0.00002 0.00089 -0.00120 -0.00030 0.30702 D68 -2.86155 -0.00003 0.00049 -0.00047 0.00002 -2.86153 D69 -0.01326 0.00002 0.00032 0.00077 0.00110 -0.01217 D70 -3.13838 0.00003 0.00037 0.00053 0.00090 -3.13748 D71 3.10250 -0.00000 -0.00016 0.00019 0.00004 3.10254 D72 -0.02262 -0.00000 -0.00011 -0.00005 -0.00016 -0.02277 D73 2.86803 0.00001 -0.00075 0.00140 0.00065 2.86868 D74 -0.27583 0.00001 -0.00079 0.00132 0.00053 -0.27530 D75 -0.29088 0.00001 -0.00080 0.00165 0.00085 -0.29002 D76 2.84844 0.00001 -0.00083 0.00157 0.00074 2.84918 D77 3.12785 -0.00000 -0.00009 -0.00005 -0.00014 3.12771 D78 -0.03379 -0.00000 -0.00003 -0.00016 -0.00019 -0.03399 D79 -0.01149 -0.00000 -0.00006 0.00003 -0.00003 -0.01152 D80 3.11005 0.00000 -0.00000 -0.00008 -0.00008 3.10997 D81 -3.13096 0.00000 0.00006 0.00008 0.00014 -3.13081 D82 0.00322 0.00000 -0.00001 0.00008 0.00006 0.00328 D83 0.00841 -0.00000 0.00003 0.00000 0.00003 0.00845 D84 -3.14060 -0.00000 -0.00005 0.00000 -0.00005 -3.14064 D85 0.00636 0.00000 0.00005 -0.00005 0.00000 0.00636 D86 3.13813 0.00000 0.00007 -0.00006 0.00000 3.13813 D87 -3.11542 -0.00000 -0.00001 0.00007 0.00006 -3.11536 D88 0.01635 0.00000 0.00001 0.00005 0.00006 0.01641 D89 3.14031 0.00000 0.00002 0.00001 0.00004 3.14035 D90 0.00199 -0.00000 -0.00001 0.00003 0.00002 0.00201 D91 0.00848 -0.00000 0.00001 0.00003 0.00004 0.00852 D92 -3.12984 -0.00000 -0.00003 0.00004 0.00002 -3.12983 D93 3.13985 -0.00000 -0.00005 0.00002 -0.00003 3.13981 D94 0.00119 -0.00000 0.00003 -0.00006 -0.00003 0.00116 D95 -0.00502 0.00000 -0.00002 0.00001 -0.00001 -0.00503 D96 3.13951 0.00000 0.00006 -0.00008 -0.00001 3.13950 D97 -0.00026 0.00000 0.00001 -0.00002 -0.00001 -0.00027 D98 -3.13438 0.00000 0.00009 -0.00002 0.00007 -3.13431 D99 3.13838 -0.00000 -0.00007 0.00006 -0.00001 3.13837 D100 0.00426 0.00000 0.00001 0.00006 0.00007 0.00433 D101 -3.12453 -0.00000 -0.00017 0.00019 0.00002 -3.12451 D102 0.01329 0.00000 -0.00018 0.00001 -0.00017 0.01312 D103 -0.00040 -0.00001 0.00041 -0.00048 -0.00007 -0.00046 D104 3.13742 -0.00001 0.00040 -0.00066 -0.00026 3.13716 D105 -0.01469 0.00002 0.00001 -0.00027 -0.00026 -0.01495 D106 3.12405 -0.00000 0.00008 -0.00012 -0.00005 3.12400 D107 -3.13837 0.00002 -0.00059 0.00042 -0.00017 -3.13855 D108 0.00036 0.00000 -0.00053 0.00057 0.00004 0.00040 D109 -3.14142 0.00000 -0.00012 0.00014 0.00002 -3.14141 D110 0.00013 0.00001 -0.00004 0.00015 0.00011 0.00024 D111 0.00398 -0.00000 -0.00012 0.00032 0.00021 0.00419 D112 -3.13765 0.00000 -0.00004 0.00034 0.00030 -3.13735 D113 -3.14144 0.00000 -0.00016 0.00014 -0.00002 -3.14146 D114 -0.00076 0.00000 0.00005 0.00001 0.00007 -0.00069 D115 0.00019 -0.00000 -0.00024 0.00012 -0.00012 0.00007 D116 3.14088 -0.00000 -0.00003 -0.00000 -0.00003 3.14085 D117 -0.00023 -0.00000 0.00013 -0.00005 0.00008 -0.00015 D118 -3.14091 -0.00000 0.00024 -0.00009 0.00015 -3.14076 D119 -3.14090 -0.00000 -0.00008 0.00008 -0.00000 -3.14091 D120 0.00160 -0.00000 0.00003 0.00003 0.00006 0.00167 D121 3.13874 -0.00002 0.00032 -0.00016 0.00016 3.13889 D122 -0.00005 0.00000 0.00026 -0.00031 -0.00005 -0.00010 D123 -0.00375 -0.00002 0.00021 -0.00012 0.00010 -0.00366 D124 3.14065 0.00000 0.00015 -0.00027 -0.00011 3.14054 Item Value Threshold Converged? Maximum Force 0.000215 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.012317 0.000006 NO RMS Displacement 0.002517 0.000004 NO Predicted change in Energy=-4.751906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966977 7.961478 6.681572 2 9 0 -2.017750 10.804259 2.800530 3 9 0 2.368342 9.394762 -0.051970 4 8 0 1.078559 8.427551 4.456009 5 7 0 1.116452 11.184380 5.103253 6 7 0 2.096051 10.909374 5.987804 7 7 0 2.735780 12.564889 4.585411 8 7 0 -0.486542 7.384422 6.487061 9 7 0 3.767734 4.230769 11.978455 10 6 0 3.041239 11.761851 5.635939 11 6 0 1.516111 12.167759 4.275804 12 6 0 -0.113499 10.430254 5.108461 13 6 0 -0.059725 9.192554 4.172892 14 6 0 -1.353363 8.336241 4.370178 15 6 0 -1.359641 7.111832 3.447999 16 6 0 -1.472842 7.888217 5.799868 17 6 0 -2.184801 7.271073 8.041495 18 6 0 -0.862935 7.034928 7.765030 19 6 0 2.983732 4.712359 11.268727 20 6 0 0.126126 6.447858 8.678819 21 6 0 -0.110630 6.378361 10.058724 22 6 0 0.820409 5.808445 10.910544 23 6 0 2.019313 5.300131 10.392494 24 6 0 2.271230 5.373000 9.016773 25 6 0 1.330924 5.942203 8.172938 26 6 0 0.055882 9.650882 2.724757 27 6 0 1.173572 9.305560 1.965048 28 6 0 1.282837 9.742520 0.654036 29 6 0 0.311435 10.524485 0.049245 30 6 0 -0.808239 10.876603 0.795280 31 6 0 -0.915176 10.438814 2.104716 32 1 0 3.984401 11.809598 6.163238 33 1 0 0.893132 12.559049 3.483400 34 1 0 0.922630 8.007162 5.322487 35 1 0 -2.215502 8.966946 4.134336 36 1 0 -2.734722 7.058819 8.947012 37 1 0 -1.023545 6.789979 10.476984 38 1 0 0.631220 5.761329 11.977559 39 1 0 3.200339 4.981037 8.617028 40 1 0 1.521094 5.993465 7.106719 41 1 0 1.953048 8.698765 2.408644 42 1 0 0.432520 10.847737 -0.978454 43 1 0 -1.600761 11.485869 0.374822 44 1 0 -0.936094 11.088526 4.822640 45 1 0 -0.268351 10.104083 6.138655 46 1 0 -0.471756 6.501649 3.628309 47 1 0 -2.247901 6.500960 3.629037 48 1 0 -1.362722 7.420225 2.399655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903562 0.000000 3 F 8.709795 5.418602 0.000000 4 O 4.640767 4.239868 4.787578 0.000000 5 N 5.436229 3.907716 5.598775 2.832042 0.000000 6 N 5.899632 5.205105 6.232741 3.088872 1.348211 7 N 7.622776 5.374166 5.629389 4.458777 2.190020 8 N 2.554092 5.256462 7.412877 2.768182 4.350195 9 N 9.345132 12.685303 13.166482 9.023960 10.131654 10 C 7.185739 5.877916 6.197435 4.044985 2.078949 11 C 6.601409 4.064940 5.210128 3.770024 1.345895 12 C 4.088015 3.015393 5.819091 2.420230 1.442745 13 C 4.032510 2.883545 4.877074 1.400383 2.493258 14 C 2.843720 2.999386 5.875963 2.435149 3.840479 15 C 3.709640 3.806093 5.599947 2.948223 5.045448 16 C 1.736436 4.218560 7.160194 2.933682 4.249048 17 C 1.714015 6.322897 9.526035 4.984243 5.903009 18 C 2.541529 6.339378 8.781540 4.081473 5.312342 19 C 8.185945 11.568769 12.266286 7.990336 9.131640 20 C 3.980870 7.624219 9.483589 4.760089 6.016649 21 C 4.697886 8.712465 10.838363 6.083073 7.011437 22 C 6.071577 9.939096 11.637632 6.970466 7.919151 23 C 6.761420 10.209369 11.223843 6.775518 7.963393 24 C 6.292232 9.302450 9.920992 5.617234 7.100795 25 C 4.977308 7.982228 8.980284 4.478416 6.078600 26 C 5.258151 2.374020 3.622607 2.353643 3.022195 27 C 6.418435 3.623350 2.346016 2.642879 3.658080 28 C 7.587109 4.077818 1.340784 4.028134 4.679975 29 C 7.829736 3.615653 2.348911 4.940159 5.160087 30 C 6.914228 2.342900 3.606155 4.791534 4.728402 31 C 5.594166 1.354023 4.064828 3.680860 3.697919 32 H 7.962308 6.953008 6.860895 4.774598 3.120833 33 H 6.801941 3.466819 4.968681 4.248485 2.136237 34 H 4.120467 4.778059 5.735878 0.975615 3.190664 35 H 2.839735 2.279004 6.222524 3.353395 4.117976 36 H 2.449684 7.233367 10.605638 6.048442 6.828344 37 H 4.422045 8.719566 11.364359 6.584271 7.264113 38 H 6.770166 10.801205 12.685779 7.992658 8.769323 39 H 7.117921 9.745256 9.763438 5.804696 7.427696 40 H 4.919004 7.362772 7.970789 3.625863 5.578818 41 H 6.558060 4.511531 2.590657 2.242764 3.760198 42 H 8.863582 4.504047 2.591701 5.983983 6.129295 43 H 7.352754 2.553925 4.506513 5.760916 5.461886 44 H 4.166359 2.310783 6.127802 3.357682 2.073855 45 H 3.488280 3.833239 6.766027 2.730608 2.038818 46 H 4.204717 4.646264 5.475464 2.607233 5.160022 47 H 3.459502 4.388368 6.575227 3.932045 5.952025 48 H 4.604498 3.470079 4.881608 3.347110 5.255911 6 7 8 9 10 6 N 0.000000 7 N 2.262010 0.000000 8 N 4.398219 6.390373 0.000000 9 N 9.126127 11.188369 7.628880 0.000000 10 C 1.320570 1.357124 5.686082 9.872817 0.000000 11 C 2.202455 1.319530 5.637428 11.287004 2.083445 12 C 2.425884 3.598422 3.364044 10.034660 3.464643 13 C 3.299810 4.399734 2.967640 10.009774 4.284597 14 C 4.597410 5.886329 2.477606 10.048205 5.713972 15 C 5.728328 6.913900 3.173721 10.361428 6.765907 16 C 4.679712 6.407704 1.303392 8.889067 5.950532 17 C 5.981687 8.011312 2.305038 7.757305 7.298307 18 C 5.188975 7.324015 1.377325 6.859982 6.489946 19 C 8.190184 10.314573 6.484370 1.162026 9.023688 20 C 5.570215 7.809248 2.460959 5.391140 6.782000 21 C 6.478573 8.736838 3.729644 4.831069 7.647043 22 C 7.202785 9.451216 4.874323 3.509448 8.258122 23 C 7.132377 9.328036 5.086845 2.591483 8.088447 24 C 6.313222 8.460262 4.248596 3.509385 7.269138 25 C 5.480239 7.661850 2.867989 4.832082 6.574940 26 C 4.048896 4.374394 4.425606 11.348409 4.673705 27 C 4.427838 4.464305 5.186073 11.521784 4.795517 28 C 5.520140 5.052971 6.535710 12.837312 5.655885 29 C 6.212847 5.533308 7.207096 13.923466 6.339877 30 C 5.949645 5.456690 6.685446 13.790216 6.247729 31 C 4.936323 4.899339 5.358916 12.568222 5.465636 32 H 2.099297 2.149199 6.298918 9.555226 1.081609 33 H 3.231173 2.147048 6.140215 12.238854 3.143774 34 H 3.200374 4.960208 1.931270 8.164415 4.322550 35 H 5.079158 6.137088 3.320994 10.943523 6.140002 36 H 6.849821 8.903188 3.348386 7.711644 8.151284 37 H 6.845000 9.066021 4.069548 5.635631 8.042244 38 H 8.032762 10.264573 5.833472 3.490035 9.057075 39 H 6.578560 8.601428 4.889388 3.490563 7.408890 40 H 5.074319 7.142554 2.519790 5.646973 6.143965 41 H 4.209231 4.505319 4.930779 10.716219 4.580621 42 H 7.162394 6.261806 8.280890 14.926132 7.168767 43 H 6.745690 6.139946 7.444651 14.700392 7.021658 44 H 3.253245 3.964667 4.085680 10.970894 4.115094 45 H 2.502328 4.182456 2.750554 9.213526 3.735545 46 H 5.620399 6.925837 2.991984 9.636136 6.636372 47 H 6.623278 7.907147 3.471483 10.538236 7.725259 48 H 6.083755 6.931292 4.180413 11.324646 6.979836 11 12 13 14 15 11 C 0.000000 12 C 2.523464 0.000000 13 C 3.368337 1.552444 0.000000 14 C 4.787830 2.543071 1.563871 0.000000 15 C 5.875169 3.914324 2.558253 1.532851 0.000000 16 C 5.437931 2.964424 2.518977 1.503002 2.479290 17 C 7.201022 4.782615 4.813952 3.912090 4.669739 18 C 6.646842 4.375757 4.266609 3.668645 4.346193 19 C 10.326561 8.957457 8.926682 8.918122 9.262081 20 C 7.350910 5.353911 5.279326 4.931457 5.478125 21 C 8.342996 6.397105 6.524208 6.143064 6.767547 22 C 9.216542 7.476461 7.590967 7.341078 7.882957 23 C 9.210398 7.667337 7.626061 7.540637 7.932566 24 C 8.319600 6.821851 6.594355 6.596159 6.871535 25 C 7.347074 5.623164 5.338450 5.234291 5.561674 26 C 3.297375 2.513594 1.523327 2.534100 2.995590 27 C 3.694470 3.578063 2.531475 3.620722 3.664527 28 C 4.365021 4.718541 3.806216 4.768320 4.659339 29 C 4.692056 5.077904 4.349283 5.121565 5.098061 30 C 4.379924 4.391517 3.847669 4.419332 4.638369 31 C 3.689720 3.108897 2.561701 3.121720 3.615352 32 H 3.127801 4.450610 5.212039 6.615965 7.615793 33 H 1.081256 2.861101 3.566038 4.864691 5.894778 34 H 4.331089 2.644001 1.921391 2.489042 3.086111 35 H 4.918348 2.740183 2.167893 1.093935 2.155228 36 H 8.123486 5.742112 5.873726 4.948472 5.668580 37 H 8.592148 6.549872 6.814902 6.308152 7.044372 38 H 10.056958 8.338943 8.553569 8.272907 8.862324 39 H 8.563401 7.279116 6.936515 7.073142 7.214747 40 H 6.792350 5.133228 4.619578 4.608662 4.789114 41 H 3.963726 3.815453 2.721700 3.861527 3.817397 42 H 5.524840 6.125599 5.433075 6.172913 6.063193 43 H 5.039596 5.072831 4.696747 5.093548 5.351146 44 H 2.734425 1.091640 2.187443 2.820267 4.228845 45 H 3.303525 1.091635 2.176840 2.725807 4.169426 46 H 6.039509 4.213447 2.776204 2.166409 1.092325 47 H 6.833645 4.709960 3.511207 2.172038 1.093136 48 H 5.860605 4.237742 2.825477 2.173047 1.092767 16 17 18 19 20 16 C 0.000000 17 C 2.431593 0.000000 18 C 2.227544 1.370959 0.000000 19 C 7.736636 6.608765 5.697987 0.000000 20 C 3.594398 2.534610 1.468981 4.229123 0.000000 21 C 4.719443 3.027925 2.501614 3.716819 1.401792 22 C 5.975237 4.404771 3.772554 2.451462 2.423112 23 C 6.323413 5.204458 4.268541 1.429462 2.799663 24 C 5.540114 4.940653 3.761894 2.452632 2.423014 25 C 4.156866 3.760783 2.484643 3.718629 1.401121 26 C 3.860090 6.241142 5.752546 10.293723 6.761298 27 C 4.870135 7.234709 6.553085 10.532455 7.371454 28 C 6.124687 8.526847 7.905797 11.868750 8.751567 29 C 6.572916 8.982870 8.549239 12.915059 9.545825 30 C 5.866690 8.209897 7.958572 12.730673 9.090491 31 C 4.524454 6.847765 6.605174 11.487944 7.760856 32 H 6.729841 7.885754 6.989984 8.799895 7.068429 33 H 5.725428 7.629718 7.206389 11.249554 8.057750 34 H 2.445471 4.194159 3.177971 7.103636 3.785607 35 H 2.118772 4.259439 4.329442 9.799647 5.699242 36 H 3.490667 1.080474 2.213874 6.602798 2.937627 37 H 4.825288 2.740725 2.727726 4.582753 2.161524 38 H 6.864007 5.069704 4.647575 2.671534 3.407070 39 H 6.182775 5.880071 4.631907 2.674063 3.406782 40 H 3.776453 4.029857 2.683582 4.593784 2.150327 41 H 4.888160 7.133660 6.276064 9.770098 6.907917 42 H 7.637723 10.049995 9.626226 13.933592 10.616767 43 H 6.510806 8.768324 8.658548 13.622598 9.865094 44 H 3.388960 5.147159 5.009458 9.877883 6.126519 45 H 2.544727 3.914017 3.523966 8.121844 4.469455 46 H 2.764130 4.796118 4.189256 8.574261 5.086061 47 H 2.690299 4.479603 4.394280 9.430480 5.580245 48 H 3.434034 5.703369 5.402359 10.241320 6.526107 21 22 23 24 25 21 C 0.000000 22 C 1.384642 0.000000 23 C 2.410527 1.401475 0.000000 24 C 2.787413 2.425050 1.400493 0.000000 25 C 2.413400 2.788011 2.410926 1.385721 0.000000 26 C 8.032695 9.075017 9.032070 7.924487 6.712876 27 C 8.702026 9.611266 9.369130 8.148417 7.062211 28 C 10.085012 10.994851 10.729156 9.487096 8.424880 29 C 10.842424 11.851916 11.712964 10.525927 9.382486 30 C 10.321446 11.430542 11.454196 10.361743 9.129850 31 C 8.966650 10.099266 10.183544 9.142876 7.879581 32 H 7.838522 8.280193 8.007580 7.246199 6.745825 33 H 9.079831 10.036853 10.084432 9.173694 8.121950 34 H 5.113958 6.005930 5.851129 4.733421 3.543421 35 H 6.799237 8.069069 8.399032 7.542241 6.167375 36 H 2.929980 4.249452 5.270982 5.282651 4.286665 37 H 1.085258 2.133436 3.389067 3.872414 3.401599 38 H 2.147789 1.084681 2.156836 3.406859 3.872653 39 H 3.872146 3.407182 2.156136 1.084747 2.148435 40 H 3.394849 3.872245 3.394886 2.143825 1.084258 41 H 8.256317 9.050919 8.677382 7.404682 6.419716 42 H 11.920136 12.918715 12.751169 11.543750 10.422062 43 H 11.049213 12.210514 12.317551 11.271326 10.006879 44 H 7.091094 8.247856 8.559394 7.781061 6.545877 45 H 5.410436 6.512206 6.812232 6.092304 4.900737 46 H 6.441727 7.428403 7.307755 6.150883 4.921005 47 H 6.776713 7.931863 8.086746 7.121975 5.810958 48 H 7.830360 8.933035 8.934116 7.821954 6.539959 26 27 28 29 30 26 C 0.000000 27 C 1.394861 0.000000 28 C 2.408672 1.386227 0.000000 29 C 2.826102 2.428860 1.385952 0.000000 30 C 2.443764 2.786415 2.383000 1.390764 0.000000 31 C 1.395794 2.380471 2.724070 2.395177 1.384817 32 H 5.649465 5.638773 6.474763 7.247282 7.256366 33 H 3.119929 3.601281 4.011234 4.033762 3.598788 34 H 3.193942 3.608490 4.993561 5.875164 5.632513 35 H 2.759323 4.038105 4.995235 5.049684 4.095909 36 H 7.295390 8.310862 9.597733 10.022982 9.205300 37 H 8.333483 9.143770 10.513192 11.156453 10.511054 38 H 10.053555 10.635135 12.020676 12.848136 12.380688 39 H 8.149474 8.188903 9.474059 10.605776 10.583296 40 H 5.892804 6.125972 7.466546 8.473568 8.312947 41 H 2.146088 1.082848 2.148780 3.405130 3.869189 42 H 3.909999 3.404655 2.146990 1.084122 2.164821 43 H 3.410842 3.870335 3.381178 2.164892 1.084473 44 H 2.729826 3.974354 4.910463 4.965861 4.034958 45 H 3.459077 4.487290 5.711213 6.131379 5.425857 46 H 3.318505 3.651775 4.735836 5.441167 5.222978 47 H 4.005889 4.726640 5.641317 5.962707 5.408240 48 H 2.663449 3.190009 3.929277 4.238356 3.850717 31 32 33 34 35 31 C 0.000000 32 H 6.508187 0.000000 33 H 3.109042 4.159225 0.000000 34 H 4.432213 4.953768 4.909458 0.000000 35 H 2.824287 7.115891 4.794843 3.490095 0.000000 36 H 7.845516 8.687112 8.559492 5.235720 5.203113 37 H 9.133489 8.299669 9.266393 5.642515 6.810956 38 H 11.033732 9.035027 10.882478 7.029842 8.938453 39 H 9.441134 7.298293 9.439471 5.019900 8.081667 40 H 7.121557 6.386348 7.525269 2.756197 5.624838 41 H 3.368509 5.282106 4.144914 3.167105 4.519595 42 H 3.389608 8.033978 4.800926 6.928992 6.057229 43 H 2.135155 8.050130 4.127284 6.553495 4.566928 44 H 2.794580 5.150574 2.702234 3.633112 2.571331 45 H 4.099158 4.582061 3.798195 2.545907 3.016914 46 H 4.244906 7.379534 6.210959 2.661038 3.061765 47 H 4.427912 8.570029 6.825521 3.897267 2.517433 48 H 3.065806 7.875460 5.715845 3.756364 2.475621 36 37 38 39 40 36 H 0.000000 37 H 2.311107 0.000000 38 H 4.711397 2.459287 0.000000 39 H 6.296905 4.957106 4.301441 0.000000 40 H 4.757481 4.297477 4.956899 2.475057 0.000000 41 H 8.210655 8.809181 10.096529 7.343111 5.438487 42 H 11.086127 12.239795 13.920105 11.582412 9.493102 43 H 9.714272 11.155189 13.129189 11.545449 9.232060 44 H 6.040202 7.103292 9.056951 8.295112 6.100364 45 H 4.821150 5.511325 7.332226 6.664813 4.586550 46 H 5.806897 6.876915 8.454266 6.378391 4.040921 47 H 5.369270 6.962540 8.861953 7.541456 5.153363 48 H 6.699319 8.108976 9.922902 8.088689 5.701621 41 42 43 44 45 41 H 0.000000 42 H 4.289816 0.000000 43 H 4.953175 2.524441 0.000000 44 H 4.459313 5.965215 4.514726 0.000000 45 H 4.563169 7.190097 6.075066 1.773952 0.000000 46 H 3.492073 6.397536 6.058241 4.762507 4.395536 47 H 4.895680 6.878089 5.988157 4.918464 4.816565 48 H 3.553741 5.136376 4.548195 4.416933 4.730841 46 47 48 46 H 0.000000 47 H 1.776145 0.000000 48 H 1.774032 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309800 0.0725650 0.0656086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6388180641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000844 0.000268 -0.000597 Rot= 1.000000 -0.000017 0.000002 -0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1100 306. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190157 A.U. after 8 cycles NFock= 8 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 0.000052833 0.000054343 0.000044282 2 9 -0.000003196 0.000052676 -0.000003311 3 9 -0.000016762 0.000008169 0.000008819 4 8 0.000028780 0.000094344 -0.000036556 5 7 -0.000060614 -0.000062935 0.000002617 6 7 0.000037607 0.000029494 -0.000117525 7 7 0.000019130 -0.000075748 0.000001741 8 7 -0.000052786 -0.000081088 0.000062476 9 7 -0.000038858 0.000085405 0.000135153 10 6 0.000100480 0.000075626 0.000112899 11 6 -0.000036223 0.000078363 -0.000016040 12 6 -0.000003113 0.000105902 0.000026336 13 6 0.000096145 -0.000066275 -0.000033951 14 6 -0.000069959 -0.000072253 0.000031714 15 6 -0.000032652 -0.000018627 -0.000019954 16 6 -0.000156911 -0.000046463 -0.000004616 17 6 -0.000022002 -0.000050566 0.000002598 18 6 -0.000016028 0.000035984 -0.000000040 19 6 0.000083747 -0.000166921 -0.000295365 20 6 -0.000027274 0.000018557 0.000000478 21 6 -0.000021397 -0.000010017 0.000060555 22 6 -0.000060009 0.000041243 -0.000009332 23 6 -0.000039806 0.000071986 0.000148334 24 6 0.000037180 -0.000003897 -0.000036246 25 6 0.000057778 -0.000029828 -0.000009702 26 6 -0.000001646 0.000062296 -0.000021211 27 6 0.000001287 0.000015881 0.000010121 28 6 0.000047754 -0.000014010 -0.000045367 29 6 -0.000033026 0.000016006 0.000028207 30 6 -0.000008437 0.000010613 -0.000003849 31 6 0.000024699 -0.000031976 -0.000059915 32 1 0.000007553 0.000000318 0.000005703 33 1 -0.000000182 -0.000016278 0.000005172 34 1 0.000124275 -0.000027042 0.000033304 35 1 0.000013940 -0.000071847 0.000030870 36 1 -0.000009979 -0.000007772 -0.000000140 37 1 0.000002138 -0.000010239 0.000006939 38 1 -0.000014605 0.000005660 0.000004656 39 1 0.000009768 0.000000212 -0.000011700 40 1 0.000010707 -0.000008125 0.000008737 41 1 -0.000007901 -0.000005111 0.000004677 42 1 0.000005343 0.000000432 -0.000006071 43 1 0.000000626 0.000000556 -0.000002396 44 1 -0.000016697 -0.000022083 0.000003616 45 1 -0.000015253 0.000029253 -0.000031901 46 1 -0.000006782 0.000000063 -0.000005914 47 1 0.000011702 0.000012427 -0.000003951 48 1 -0.000001372 -0.000006711 -0.000004954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295365 RMS 0.000053585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395008 RMS 0.000057742 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.12D-06 DEPred=-4.75D-07 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.01D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00326 0.00511 0.00754 0.00907 Eigenvalues --- 0.01110 0.01170 0.01304 0.01513 0.01606 Eigenvalues --- 0.01715 0.01765 0.01801 0.01930 0.02067 Eigenvalues --- 0.02080 0.02132 0.02141 0.02148 0.02180 Eigenvalues --- 0.02183 0.02185 0.02191 0.02209 0.02214 Eigenvalues --- 0.02219 0.02236 0.02242 0.02251 0.02264 Eigenvalues --- 0.02268 0.02271 0.02347 0.02451 0.02459 Eigenvalues --- 0.02525 0.02992 0.03998 0.04192 0.04640 Eigenvalues --- 0.05014 0.05409 0.05558 0.05619 0.05693 Eigenvalues --- 0.05913 0.06890 0.07930 0.09573 0.12721 Eigenvalues --- 0.15475 0.15824 0.15951 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16050 0.16297 0.17175 Eigenvalues --- 0.18739 0.18788 0.20494 0.21898 0.22017 Eigenvalues --- 0.22244 0.22533 0.23008 0.23434 0.23529 Eigenvalues --- 0.23816 0.24018 0.24526 0.24861 0.24985 Eigenvalues --- 0.24995 0.24999 0.25086 0.25174 0.25291 Eigenvalues --- 0.26797 0.27390 0.28505 0.29186 0.29585 Eigenvalues --- 0.30542 0.31135 0.33491 0.34418 0.34477 Eigenvalues --- 0.34528 0.34579 0.34609 0.34784 0.35325 Eigenvalues --- 0.35369 0.35419 0.35453 0.35483 0.35496 Eigenvalues --- 0.35625 0.35787 0.35855 0.35870 0.35982 Eigenvalues --- 0.36363 0.38666 0.41097 0.41717 0.42445 Eigenvalues --- 0.42999 0.43238 0.45095 0.45562 0.46674 Eigenvalues --- 0.46737 0.46800 0.47017 0.47061 0.47648 Eigenvalues --- 0.47757 0.48119 0.48458 0.50129 0.52255 Eigenvalues --- 0.52569 0.53855 0.54449 0.56671 0.59416 Eigenvalues --- 0.63162 0.64379 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.66954884D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41397 0.52588 -0.13761 3.00000 -0.94146 RFO-DIIS coefs: -0.63324 -0.35190 -0.87564 Iteration 1 RMS(Cart)= 0.00294208 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00001 0.00048 -0.00068 -0.00019 3.28119 R2 3.23902 -0.00002 -0.00008 0.00014 0.00006 3.23908 R3 2.55873 0.00002 0.00001 0.00009 0.00010 2.55883 R4 2.53371 -0.00002 -0.00015 0.00000 -0.00015 2.53357 R5 2.64634 0.00009 0.00007 -0.00030 -0.00023 2.64611 R6 1.84365 0.00002 -0.00038 0.00044 0.00007 1.84371 R7 2.54775 0.00004 0.00023 -0.00026 -0.00003 2.54772 R8 2.54337 0.00004 0.00007 -0.00004 0.00003 2.54341 R9 2.72639 0.00008 0.00006 -0.00030 -0.00023 2.72616 R10 2.49552 0.00002 -0.00003 0.00008 0.00004 2.49556 R11 2.56459 -0.00001 0.00001 -0.00006 -0.00005 2.56454 R12 2.49355 0.00007 0.00007 -0.00010 -0.00004 2.49352 R13 2.46305 0.00003 -0.00019 0.00024 0.00006 2.46311 R14 2.60277 0.00002 0.00000 -0.00003 -0.00003 2.60274 R15 2.19591 0.00002 0.00002 -0.00005 -0.00004 2.19587 R16 2.04395 0.00001 0.00003 -0.00001 0.00002 2.04397 R17 2.04328 -0.00001 -0.00002 0.00005 0.00004 2.04332 R18 2.93369 0.00010 0.00024 -0.00027 -0.00003 2.93366 R19 2.06290 -0.00000 -0.00007 0.00012 0.00005 2.06295 R20 2.06289 -0.00004 -0.00004 0.00011 0.00007 2.06296 R21 2.95529 0.00040 0.00036 -0.00039 -0.00002 2.95526 R22 2.87867 0.00012 0.00037 -0.00032 0.00004 2.87871 R23 2.89667 0.00003 0.00000 0.00000 0.00000 2.89667 R24 2.84026 0.00015 -0.00004 0.00008 0.00004 2.84030 R25 2.06724 -0.00006 -0.00003 0.00005 0.00002 2.06726 R26 2.06419 -0.00001 -0.00002 0.00003 0.00001 2.06420 R27 2.06573 -0.00002 -0.00003 0.00003 -0.00000 2.06573 R28 2.06503 0.00000 0.00001 0.00001 0.00002 2.06505 R29 2.59074 -0.00002 0.00004 -0.00004 -0.00001 2.59073 R30 2.04180 0.00001 0.00002 -0.00002 -0.00000 2.04180 R31 2.77597 0.00000 -0.00001 -0.00003 -0.00004 2.77593 R32 2.70129 -0.00003 -0.00007 0.00011 0.00004 2.70133 R33 2.64900 0.00004 0.00006 -0.00009 -0.00003 2.64897 R34 2.64773 0.00007 0.00010 -0.00014 -0.00003 2.64770 R35 2.61660 -0.00003 -0.00003 -0.00003 -0.00006 2.61654 R36 2.05084 -0.00000 0.00000 0.00001 0.00002 2.05086 R37 2.64840 0.00007 0.00009 -0.00008 0.00001 2.64842 R38 2.04975 0.00001 0.00001 0.00001 0.00002 2.04977 R39 2.64655 0.00002 0.00006 -0.00010 -0.00004 2.64651 R40 2.61863 -0.00003 -0.00006 0.00003 -0.00003 2.61860 R41 2.04987 0.00001 0.00003 -0.00000 0.00002 2.04990 R42 2.04895 -0.00001 -0.00001 0.00001 0.00001 2.04896 R43 2.63590 0.00001 0.00010 -0.00014 -0.00004 2.63587 R44 2.63767 0.00005 0.00002 -0.00002 0.00001 2.63768 R45 2.61959 0.00003 0.00004 0.00001 0.00005 2.61964 R46 2.04629 -0.00000 -0.00002 0.00001 -0.00001 2.04628 R47 2.61907 0.00001 0.00006 -0.00007 -0.00001 2.61906 R48 2.62816 -0.00002 -0.00009 0.00011 0.00003 2.62819 R49 2.04869 0.00001 0.00003 -0.00003 -0.00001 2.04869 R50 2.61692 -0.00000 0.00003 -0.00008 -0.00005 2.61687 R51 2.04936 0.00000 -0.00000 0.00001 0.00001 2.04937 A1 1.56401 0.00006 -0.00010 0.00020 0.00010 1.56411 A2 1.85984 0.00022 0.00095 -0.00102 -0.00007 1.85977 A3 1.91414 -0.00008 -0.00036 0.00023 -0.00014 1.91401 A4 2.10649 0.00006 -0.00037 0.00080 0.00042 2.10691 A5 2.26176 0.00002 0.00069 -0.00094 -0.00026 2.26151 A6 1.78602 0.00011 0.00054 -0.00027 0.00027 1.78628 A7 1.78399 0.00006 0.00039 -0.00015 0.00024 1.78423 A8 1.96112 0.00003 -0.00020 0.00029 0.00008 1.96120 A9 2.01212 -0.00009 -0.00055 0.00023 -0.00032 2.01180 A10 2.12084 0.00004 0.00032 -0.00017 0.00016 2.12100 A11 2.15020 0.00005 0.00023 -0.00006 0.00017 2.15036 A12 1.92850 -0.00000 -0.00002 -0.00003 -0.00005 1.92844 A13 2.14585 -0.00001 -0.00010 0.00007 -0.00004 2.14581 A14 2.20881 0.00001 0.00014 -0.00003 0.00010 2.20891 A15 1.96603 0.00000 -0.00027 0.00018 -0.00009 1.96594 A16 1.90314 0.00001 0.00053 -0.00069 -0.00016 1.90298 A17 1.85513 0.00000 -0.00015 0.00046 0.00031 1.85544 A18 1.92738 -0.00001 -0.00004 -0.00020 -0.00024 1.92713 A19 1.91285 0.00001 0.00012 0.00005 0.00017 1.91302 A20 1.89692 -0.00001 -0.00019 0.00022 0.00003 1.89695 A21 1.91968 -0.00004 -0.00009 0.00029 0.00019 1.91987 A22 1.92597 0.00012 -0.00016 0.00026 0.00010 1.92607 A23 1.87011 -0.00004 0.00013 -0.00012 0.00000 1.87011 A24 1.90908 0.00004 0.00016 -0.00017 -0.00001 1.90907 A25 1.91309 -0.00004 -0.00014 -0.00011 -0.00025 1.91285 A26 1.92565 -0.00004 0.00011 -0.00015 -0.00004 1.92560 A27 1.94429 -0.00008 -0.00002 -0.00006 -0.00009 1.94420 A28 1.92727 0.00030 0.00020 -0.00013 0.00006 1.92733 A29 1.88497 -0.00007 0.00009 -0.00020 -0.00011 1.88486 A30 1.91117 -0.00011 0.00016 -0.00019 -0.00005 1.91112 A31 1.90456 0.00005 -0.00008 0.00016 0.00008 1.90464 A32 1.89050 -0.00009 -0.00033 0.00045 0.00012 1.89062 A33 1.92151 0.00001 0.00005 -0.00025 -0.00021 1.92130 A34 1.92844 -0.00001 -0.00008 0.00021 0.00013 1.92857 A35 1.93022 0.00001 -0.00001 0.00008 0.00007 1.93029 A36 1.89758 -0.00000 0.00005 -0.00004 0.00001 1.89758 A37 1.89473 -0.00001 0.00004 -0.00011 -0.00008 1.89465 A38 1.89051 -0.00000 -0.00004 0.00012 0.00008 1.89059 A39 1.98201 -0.00007 0.00012 -0.00020 -0.00009 1.98192 A40 2.13984 -0.00008 -0.00066 0.00114 0.00047 2.14031 A41 2.16106 0.00015 0.00059 -0.00095 -0.00037 2.16069 A42 1.92771 -0.00003 -0.00005 -0.00002 -0.00008 1.92763 A43 2.10808 0.00001 0.00017 -0.00019 -0.00001 2.10807 A44 2.24709 0.00002 -0.00011 0.00020 0.00009 2.24718 A45 1.98985 0.00001 0.00025 -0.00027 -0.00002 1.98983 A46 2.08817 -0.00001 -0.00013 0.00009 -0.00004 2.08813 A47 2.20506 -0.00001 -0.00012 0.00018 0.00006 2.20512 A48 2.11582 -0.00000 0.00005 -0.00003 0.00002 2.11584 A49 2.09277 -0.00001 -0.00011 0.00011 0.00000 2.09277 A50 2.07459 0.00001 0.00006 -0.00008 -0.00002 2.07458 A51 2.10880 -0.00002 -0.00005 0.00005 -0.00000 2.10880 A52 2.09746 0.00002 0.00002 -0.00003 -0.00001 2.09746 A53 2.07675 -0.00000 0.00004 -0.00003 0.00001 2.07676 A54 2.09105 -0.00000 -0.00002 0.00008 0.00007 2.09111 A55 2.10107 -0.00001 -0.00001 0.00004 0.00003 2.10110 A56 2.09103 0.00002 0.00003 -0.00012 -0.00009 2.09093 A57 2.09405 0.00005 0.00001 0.00012 0.00013 2.09418 A58 2.09691 -0.00008 -0.00007 0.00005 -0.00002 2.09689 A59 2.09222 0.00003 0.00006 -0.00017 -0.00011 2.09211 A60 2.09150 -0.00002 -0.00005 0.00012 0.00007 2.09158 A61 2.09124 0.00002 0.00003 -0.00012 -0.00009 2.09115 A62 2.10044 0.00000 0.00002 -0.00000 0.00001 2.10046 A63 2.10815 0.00001 -0.00001 -0.00000 -0.00001 2.10814 A64 2.08151 0.00001 -0.00009 0.00010 0.00001 2.08152 A65 2.09350 -0.00002 0.00010 -0.00010 0.00000 2.09350 A66 2.09912 -0.00004 0.00008 -0.00007 0.00001 2.09913 A67 2.14045 0.00008 0.00008 -0.00012 -0.00005 2.14040 A68 2.04347 -0.00004 -0.00014 0.00018 0.00004 2.04351 A69 2.09465 0.00002 0.00012 -0.00013 -0.00001 2.09464 A70 2.08565 -0.00002 -0.00004 -0.00008 -0.00012 2.08553 A71 2.10288 -0.00000 -0.00007 0.00021 0.00014 2.10301 A72 2.07151 0.00001 0.00009 -0.00003 0.00006 2.07157 A73 2.07602 0.00000 0.00002 -0.00004 -0.00002 2.07600 A74 2.13566 -0.00001 -0.00011 0.00006 -0.00004 2.13562 A75 2.06354 0.00001 0.00006 -0.00002 0.00004 2.06357 A76 2.09857 -0.00001 -0.00012 0.00005 -0.00007 2.09850 A77 2.12108 -0.00000 0.00006 -0.00003 0.00003 2.12111 A78 2.08214 -0.00000 -0.00001 -0.00000 -0.00002 2.08212 A79 2.12071 -0.00000 0.00004 0.00001 0.00005 2.12076 A80 2.08034 0.00000 -0.00003 -0.00001 -0.00004 2.08030 A81 2.08356 0.00003 0.00007 -0.00010 -0.00003 2.08353 A82 2.05271 -0.00005 -0.00015 0.00019 0.00004 2.05274 A83 2.14692 0.00002 0.00008 -0.00009 -0.00001 2.14691 A84 3.14393 -0.00032 -0.00332 -0.00285 -0.00617 3.13776 A85 3.14553 -0.00013 -0.00156 -0.00061 -0.00218 3.14336 D1 0.00083 -0.00003 -0.00068 0.00058 -0.00010 0.00073 D2 3.11799 -0.00004 -0.00006 0.00033 0.00026 3.11825 D3 0.00636 0.00003 0.00054 -0.00041 0.00013 0.00649 D4 -3.11082 0.00001 0.00034 -0.00026 0.00009 -3.11073 D5 1.23754 0.00004 -0.00491 0.00645 0.00154 1.23907 D6 -0.87027 -0.00006 -0.00494 0.00630 0.00136 -0.86891 D7 -2.96730 -0.00006 -0.00505 0.00640 0.00135 -2.96595 D8 0.00346 0.00002 0.00044 -0.00044 -0.00001 0.00345 D9 3.10623 0.00002 -0.00088 0.00167 0.00081 3.10704 D10 -0.00530 0.00000 -0.00013 0.00036 0.00023 -0.00506 D11 -3.13824 -0.00001 -0.00013 -0.00038 -0.00051 -3.13875 D12 -3.10356 -0.00000 0.00134 -0.00206 -0.00070 -3.10426 D13 0.04668 -0.00001 0.00134 -0.00279 -0.00145 0.04524 D14 -1.58474 -0.00000 -0.00121 0.00164 0.00043 -1.58431 D15 2.55231 0.00001 -0.00135 0.00227 0.00092 2.55323 D16 0.51031 0.00001 -0.00132 0.00211 0.00079 0.51110 D17 1.50940 0.00000 -0.00283 0.00427 0.00144 1.51084 D18 -0.63673 0.00001 -0.00297 0.00490 0.00192 -0.63480 D19 -2.67873 0.00002 -0.00294 0.00474 0.00180 -2.67693 D20 -0.00065 -0.00004 -0.00062 0.00040 -0.00022 -0.00086 D21 3.13296 0.00000 -0.00010 0.00016 0.00006 3.13302 D22 -0.00239 0.00004 0.00055 -0.00019 0.00035 -0.00203 D23 -3.13584 0.00000 0.00002 0.00005 0.00007 -3.13577 D24 0.00449 -0.00002 -0.00023 -0.00011 -0.00034 0.00416 D25 3.13705 -0.00001 -0.00022 0.00067 0.00044 3.13749 D26 -0.00784 0.00002 0.00063 -0.00059 0.00005 -0.00779 D27 -3.12466 0.00003 0.00004 -0.00036 -0.00033 -3.12499 D28 0.01305 0.00001 -0.00021 0.00027 0.00006 0.01311 D29 3.13956 -0.00000 -0.00027 0.00019 -0.00008 3.13948 D30 0.90122 -0.00007 0.00107 0.00085 0.00191 0.90313 D31 3.01917 0.00008 0.00090 0.00125 0.00215 3.02132 D32 -1.15062 0.00002 0.00105 0.00089 0.00194 -1.14868 D33 3.03374 -0.00007 0.00153 -0.00006 0.00147 3.03521 D34 -1.13150 0.00008 0.00137 0.00034 0.00171 -1.12979 D35 0.98189 0.00003 0.00151 -0.00001 0.00150 0.98339 D36 -1.16020 -0.00008 0.00134 0.00013 0.00147 -1.15873 D37 0.95774 0.00006 0.00118 0.00053 0.00171 0.95945 D38 3.07114 0.00001 0.00133 0.00017 0.00150 3.07263 D39 -1.04480 0.00001 -0.00038 0.00106 0.00068 -1.04412 D40 1.08288 0.00002 -0.00008 0.00068 0.00060 1.08348 D41 -3.13609 0.00004 -0.00032 0.00103 0.00071 -3.13538 D42 3.12426 -0.00004 -0.00026 0.00065 0.00038 3.12464 D43 -1.03125 -0.00003 0.00003 0.00026 0.00030 -1.03095 D44 1.03296 -0.00002 -0.00020 0.00062 0.00041 1.03337 D45 1.01849 0.00001 -0.00026 0.00098 0.00072 1.01921 D46 -3.13701 0.00002 0.00004 0.00060 0.00064 -3.13637 D47 -1.07280 0.00004 -0.00019 0.00095 0.00075 -1.07205 D48 -0.02000 0.00008 -0.00142 0.00254 0.00113 -0.01888 D49 3.14014 0.00009 -0.00181 0.00319 0.00138 3.14152 D50 2.06259 -0.00001 -0.00153 0.00275 0.00122 2.06381 D51 -1.06045 -0.00001 -0.00192 0.00340 0.00148 -1.05898 D52 -2.11724 -0.00002 -0.00136 0.00239 0.00103 -2.11621 D53 1.04291 -0.00001 -0.00175 0.00303 0.00128 1.04419 D54 1.00188 0.00012 0.00050 -0.00100 -0.00050 1.00138 D55 3.09814 0.00012 0.00055 -0.00109 -0.00054 3.09760 D56 -1.09197 0.00012 0.00044 -0.00075 -0.00032 -1.09229 D57 -1.13510 -0.00013 0.00017 -0.00065 -0.00048 -1.13558 D58 0.96115 -0.00013 0.00022 -0.00074 -0.00052 0.96063 D59 3.05423 -0.00014 0.00011 -0.00041 -0.00030 3.05393 D60 3.08154 0.00002 0.00054 -0.00118 -0.00064 3.08090 D61 -1.10539 0.00002 0.00058 -0.00127 -0.00069 -1.10607 D62 0.98769 0.00001 0.00048 -0.00094 -0.00046 0.98723 D63 2.36784 -0.00003 0.00017 -0.00249 -0.00232 2.36552 D64 -0.80071 -0.00005 0.00084 -0.00276 -0.00192 -0.80263 D65 -1.76825 0.00000 0.00036 -0.00279 -0.00243 -1.77067 D66 1.34639 -0.00002 0.00103 -0.00306 -0.00203 1.34436 D67 0.30702 -0.00006 0.00015 -0.00244 -0.00229 0.30472 D68 -2.86153 -0.00008 0.00082 -0.00271 -0.00189 -2.86342 D69 -0.01217 -0.00003 -0.00031 0.00018 -0.00013 -0.01229 D70 -3.13748 -0.00002 -0.00024 0.00026 0.00002 -3.13746 D71 3.10254 -0.00001 -0.00009 0.00001 -0.00009 3.10245 D72 -0.02277 0.00000 -0.00003 0.00009 0.00006 -0.02271 D73 2.86868 0.00001 -0.00094 0.00208 0.00114 2.86982 D74 -0.27530 0.00001 -0.00092 0.00199 0.00107 -0.27423 D75 -0.29002 0.00000 -0.00100 0.00199 0.00099 -0.28903 D76 2.84918 0.00000 -0.00099 0.00190 0.00091 2.85010 D77 3.12771 0.00000 -0.00008 0.00003 -0.00006 3.12765 D78 -0.03399 0.00000 -0.00009 0.00001 -0.00008 -0.03407 D79 -0.01152 0.00000 -0.00009 0.00011 0.00002 -0.01150 D80 3.10997 0.00000 -0.00011 0.00010 -0.00001 3.10996 D81 -3.13081 -0.00000 0.00006 0.00001 0.00006 -3.13075 D82 0.00328 -0.00000 0.00012 -0.00006 0.00006 0.00334 D83 0.00845 -0.00000 0.00007 -0.00008 -0.00001 0.00844 D84 -3.14064 -0.00000 0.00013 -0.00014 -0.00001 -3.14066 D85 0.00636 -0.00000 0.00004 -0.00010 -0.00006 0.00630 D86 3.13813 0.00000 0.00004 -0.00002 0.00002 3.13815 D87 -3.11536 -0.00000 0.00005 -0.00009 -0.00004 -3.11540 D88 0.01641 -0.00000 0.00005 -0.00001 0.00004 0.01646 D89 3.14035 0.00001 0.00007 0.00014 0.00020 3.14056 D90 0.00201 0.00000 0.00004 0.00006 0.00010 0.00210 D91 0.00852 0.00000 0.00007 0.00005 0.00012 0.00864 D92 -3.12983 -0.00000 0.00004 -0.00003 0.00002 -3.12981 D93 3.13981 -0.00001 -0.00009 -0.00010 -0.00020 3.13962 D94 0.00116 -0.00001 -0.00006 -0.00010 -0.00016 0.00100 D95 -0.00503 -0.00000 -0.00007 -0.00002 -0.00009 -0.00512 D96 3.13950 -0.00000 -0.00004 -0.00002 -0.00005 3.13944 D97 -0.00027 0.00000 0.00001 0.00003 0.00005 -0.00022 D98 -3.13431 0.00000 -0.00004 0.00010 0.00005 -3.13426 D99 3.13837 -0.00000 -0.00002 0.00003 0.00001 3.13838 D100 0.00433 -0.00000 -0.00008 0.00009 0.00001 0.00434 D101 -3.12451 -0.00000 -0.00010 0.00013 0.00002 -3.12448 D102 0.01312 0.00001 -0.00018 0.00016 -0.00002 0.01310 D103 -0.00046 -0.00001 0.00027 -0.00048 -0.00021 -0.00068 D104 3.13716 0.00000 0.00019 -0.00046 -0.00026 3.13691 D105 -0.01495 0.00002 -0.00009 0.00010 0.00001 -0.01494 D106 3.12400 -0.00000 0.00004 -0.00010 -0.00006 3.12394 D107 -3.13855 0.00003 -0.00048 0.00072 0.00025 -3.13829 D108 0.00040 0.00000 -0.00035 0.00053 0.00019 0.00059 D109 -3.14141 0.00000 -0.00007 0.00015 0.00008 -3.14133 D110 0.00024 0.00001 -0.00004 0.00018 0.00014 0.00039 D111 0.00419 -0.00000 -0.00001 0.00013 0.00012 0.00431 D112 -3.13735 -0.00000 0.00003 0.00016 0.00019 -3.13716 D113 -3.14146 0.00000 -0.00010 0.00013 0.00003 -3.14143 D114 -0.00069 -0.00000 0.00000 0.00002 0.00002 -0.00067 D115 0.00007 -0.00000 -0.00013 0.00010 -0.00003 0.00004 D116 3.14085 -0.00000 -0.00003 -0.00001 -0.00004 3.14081 D117 -0.00015 -0.00000 0.00006 -0.00006 -0.00000 -0.00015 D118 -3.14076 -0.00001 0.00015 -0.00016 -0.00001 -3.14077 D119 -3.14091 -0.00000 -0.00004 0.00005 0.00001 -3.14090 D120 0.00167 -0.00000 0.00005 -0.00005 0.00000 0.00167 D121 3.13889 -0.00002 0.00031 -0.00045 -0.00014 3.13875 D122 -0.00010 0.00000 0.00019 -0.00026 -0.00008 -0.00018 D123 -0.00366 -0.00002 0.00022 -0.00036 -0.00014 -0.00379 D124 3.14054 0.00001 0.00009 -0.00017 -0.00007 3.14046 Item Value Threshold Converged? Maximum Force 0.000395 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.014460 0.000006 NO RMS Displacement 0.002942 0.000004 NO Predicted change in Energy=-1.762164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965763 7.964683 6.683127 2 9 0 -2.015723 10.806104 2.801967 3 9 0 2.368118 9.392825 -0.052121 4 8 0 1.079522 8.427755 4.456698 5 7 0 1.115554 11.186167 5.101289 6 7 0 2.097373 10.913051 5.983936 7 7 0 2.731061 12.570206 4.581112 8 7 0 -0.486535 7.383452 6.487470 9 7 0 3.762699 4.227746 11.982937 10 6 0 3.040210 11.767692 5.630927 11 6 0 1.511635 12.170792 4.273573 12 6 0 -0.113178 10.430308 5.108630 13 6 0 -0.058856 9.192350 4.173462 14 6 0 -1.352346 8.335816 4.370655 15 6 0 -1.357721 7.110865 3.449185 16 6 0 -1.472413 7.888510 5.800543 17 6 0 -2.184002 7.273575 8.042971 18 6 0 -0.862677 7.035217 7.765842 19 6 0 2.982458 4.707406 11.267808 20 6 0 0.126019 6.446937 8.679217 21 6 0 -0.110457 6.377253 10.059144 22 6 0 0.820199 5.806142 10.910533 23 6 0 2.018456 5.296678 10.392093 24 6 0 2.270060 5.369786 9.016347 25 6 0 1.330160 5.940199 8.172904 26 6 0 0.056743 9.650634 2.725288 27 6 0 1.173947 9.304466 1.965287 28 6 0 1.283212 9.741422 0.654244 29 6 0 0.312323 10.524327 0.049857 30 6 0 -0.806819 10.877407 0.796260 31 6 0 -0.913752 10.439592 2.105659 32 1 0 3.984217 11.817250 6.156568 33 1 0 0.886562 12.560725 3.482123 34 1 0 0.923049 8.006391 5.322644 35 1 0 -2.214475 8.966231 4.133944 36 1 0 -2.733809 7.062631 8.948862 37 1 0 -1.022849 6.789693 10.477761 38 1 0 0.631249 5.758855 11.977593 39 1 0 3.198691 4.976981 8.616288 40 1 0 1.520133 5.991575 7.106652 41 1 0 1.952999 8.697059 2.408779 42 1 0 0.433434 10.847549 -0.977845 43 1 0 -1.598935 11.487444 0.376139 44 1 0 -0.937000 11.087284 4.823261 45 1 0 -0.266504 10.104482 6.139199 46 1 0 -0.469402 6.501497 3.630127 47 1 0 -2.245554 6.499423 3.630392 48 1 0 -1.360671 7.418576 2.400632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903025 0.000000 3 F 8.709389 5.418602 0.000000 4 O 4.640664 4.239720 4.787618 0.000000 5 N 5.434825 3.903361 5.598449 2.832955 0.000000 6 N 5.900601 5.201338 6.230440 3.089527 1.348194 7 N 7.621228 5.367436 5.629771 4.461273 2.189979 8 N 2.553955 5.256985 7.413021 2.768960 4.353025 9 N 9.344779 12.686810 13.170631 9.026837 10.138248 10 C 7.186217 5.872829 6.195864 4.047010 2.079180 11 C 6.598818 4.058355 5.211746 3.772345 1.345912 12 C 4.086024 3.013568 5.819499 2.420284 1.442622 13 C 4.031836 2.883492 4.877084 1.400262 2.493072 14 C 2.844009 3.000529 5.875379 2.435126 3.840424 15 C 3.711224 3.808759 5.598962 2.947785 5.045257 16 C 1.736334 4.218886 7.160050 2.934123 4.249832 17 C 1.714047 6.322594 9.525940 4.984383 5.903298 18 C 2.541487 6.339492 8.781623 4.081879 5.314473 19 C 8.185993 11.569200 12.266677 7.990831 9.137047 20 C 3.980835 7.624399 9.483752 4.760512 6.020054 21 C 4.697893 8.712713 10.838575 6.083421 7.014919 22 C 6.071554 9.939361 11.637875 6.970803 7.923333 23 C 6.761443 10.209719 11.224183 6.775998 7.968307 24 C 6.292158 9.302688 9.921270 5.617736 7.105692 25 C 4.977241 7.982413 8.980481 4.478944 6.082849 26 C 5.257610 2.374048 3.622558 2.353570 3.020650 27 C 6.417962 3.623388 2.346016 2.642852 3.657693 28 C 7.586701 4.077896 1.340707 4.028135 4.678847 29 C 7.829298 3.615703 2.348828 4.940087 5.157537 30 C 6.913769 2.342945 3.606101 4.791439 4.724841 31 C 5.593670 1.354074 4.064777 3.680763 3.694490 32 H 7.963778 6.948024 6.858384 4.776556 3.121074 33 H 6.797826 3.458983 4.972070 4.250703 2.136246 34 H 4.120136 4.777926 5.735724 0.975650 3.193279 35 H 2.840047 2.280087 6.221357 3.353289 4.117398 36 H 2.449705 7.232811 10.605526 6.048520 6.828247 37 H 4.422077 8.719814 11.364567 6.584559 7.266925 38 H 6.770196 10.801541 12.686075 7.992987 8.773473 39 H 7.117863 9.745518 9.763752 5.805248 7.432945 40 H 4.918923 7.362898 7.970923 3.626481 5.582916 41 H 6.557488 4.511477 2.590839 2.242645 3.761194 42 H 8.863180 4.504117 2.591561 5.983903 6.126649 43 H 7.352289 2.553933 4.506479 5.760798 5.457679 44 H 4.162406 2.308318 6.128976 3.357652 2.073657 45 H 3.487205 3.832643 6.766102 2.730204 2.038966 46 H 4.206370 4.648290 5.474510 2.606310 5.159703 47 H 3.461919 4.391653 6.574090 3.931587 5.951987 48 H 4.605900 3.473544 4.880321 3.346699 5.255471 6 7 8 9 10 6 N 0.000000 7 N 2.261777 0.000000 8 N 4.403203 6.394492 0.000000 9 N 9.135350 11.200354 7.629851 0.000000 10 C 1.320594 1.357097 5.691498 9.885384 0.000000 11 C 2.202349 1.319512 5.640270 11.295732 2.083612 12 C 2.426054 3.598212 3.365104 10.037445 3.464859 13 C 3.299689 4.399968 2.968106 10.011967 4.284950 14 C 4.598410 5.886302 2.477404 10.049217 5.714945 15 C 5.728809 6.914029 3.172451 10.361274 6.766670 16 C 4.682398 6.408937 1.303422 8.889859 5.953200 17 C 5.984612 8.012278 2.305005 7.756523 7.301194 18 C 5.193715 7.327589 1.377311 6.860020 6.495130 19 C 8.198336 10.324666 6.484347 1.162007 9.034678 20 C 5.576464 7.815057 2.460902 5.391179 6.789331 21 C 6.485005 8.742752 3.729709 4.829357 7.654583 22 C 7.209927 9.458621 4.874315 3.507092 8.266968 23 C 7.140148 9.336996 5.086814 2.591483 8.098562 24 C 6.320849 8.469349 4.248398 3.511820 7.279245 25 C 5.487208 7.669451 2.867760 4.833849 6.583737 26 C 4.046808 4.372637 4.425978 11.351030 4.671803 27 C 4.426037 4.464549 5.186293 11.525105 4.794511 28 C 5.517354 5.051592 6.535943 12.840863 5.653334 29 C 6.208930 5.528851 7.207367 13.926609 6.335272 30 C 5.945383 5.450437 6.685819 13.792760 6.242294 31 C 4.932755 4.894082 5.359363 12.570475 5.461243 32 H 2.099418 2.149279 6.305210 9.570591 1.081621 33 H 3.231093 2.147101 6.141796 12.246410 3.143956 34 H 3.203906 4.964592 1.931787 8.167085 4.327215 35 H 5.079824 6.135708 3.321152 10.944703 6.140102 36 H 6.852506 8.903674 3.348375 7.710174 8.153869 37 H 6.850717 9.070647 4.069718 5.632992 8.048647 38 H 8.039850 10.271886 5.833542 3.485728 9.065837 39 H 6.586282 8.611526 4.889157 3.494822 7.419653 40 H 5.080809 7.150040 2.519410 5.649633 6.152391 41 H 4.208706 4.508400 4.930782 10.719807 4.581817 42 H 7.158169 6.256888 8.281138 14.929423 7.163645 43 H 6.740920 6.132131 7.445035 14.702656 7.015197 44 H 3.253451 3.963882 4.085447 10.972757 4.115030 45 H 2.503159 4.182442 2.752037 9.215193 3.736170 46 H 5.620548 6.926511 2.990410 9.635873 6.637272 47 H 6.624220 7.907273 3.469661 10.536822 7.726325 48 H 6.083542 6.930804 4.179425 11.324791 6.979782 11 12 13 14 15 11 C 0.000000 12 C 2.523216 0.000000 13 C 3.368617 1.552428 0.000000 14 C 4.787363 2.543038 1.563858 0.000000 15 C 5.875004 3.914249 2.558165 1.532853 0.000000 16 C 5.438209 2.964288 2.519035 1.503023 2.479267 17 C 7.200612 4.781593 4.813631 3.912277 4.670341 18 C 6.648867 4.375976 4.266679 3.668601 4.345609 19 C 10.333672 8.959355 8.927153 8.917769 9.259840 20 C 7.354736 5.354769 5.279517 4.931241 5.476817 21 C 8.346802 6.398035 6.524469 6.143058 6.766492 22 C 9.221501 7.477712 7.591262 7.340926 7.881456 23 C 9.216647 7.668963 7.626457 7.540316 7.930562 24 C 8.326031 6.823413 6.594648 6.595576 6.869167 25 C 7.352414 5.624418 5.338669 5.233728 5.559558 26 C 3.296224 2.513381 1.523350 2.534070 2.995857 27 C 3.695679 3.578382 2.531483 3.620253 3.663766 28 C 4.365039 4.718689 3.806248 4.767977 4.658976 29 C 4.689241 5.077507 4.349259 5.121523 5.098647 30 C 4.374903 4.390623 3.847643 4.419681 4.639864 31 C 3.685024 3.107868 2.561693 3.122250 3.616987 32 H 3.127990 4.450890 5.212412 6.617308 7.616841 33 H 1.081276 2.860714 3.566191 4.863338 5.893969 34 H 4.334652 2.644795 1.921264 2.488418 3.084433 35 H 4.916564 2.740253 2.167807 1.093948 2.155296 36 H 8.122526 5.740761 5.873289 4.948679 5.669426 37 H 8.594869 6.550507 6.815147 6.308392 7.043874 38 H 10.061806 8.340222 8.553923 8.272901 8.861020 39 H 8.570662 7.280860 6.936833 7.072419 7.212025 40 H 6.797729 5.134408 4.619715 4.607850 4.786640 41 H 3.967250 3.816076 2.721576 3.860668 3.815669 42 H 5.521855 6.125199 5.433047 6.172865 6.063797 43 H 5.033150 5.071635 4.696697 5.094087 5.353152 44 H 2.733488 1.091666 2.187270 2.819209 4.228119 45 H 3.303328 1.091670 2.176976 2.726716 4.169972 46 H 6.039821 4.212888 2.775689 2.166264 1.092328 47 H 6.833343 4.709997 3.511186 2.172130 1.093135 48 H 5.860171 4.237927 2.825583 2.173106 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.227620 1.370954 0.000000 19 C 7.736684 6.608865 5.698028 0.000000 20 C 3.594424 2.534627 1.468961 4.229186 0.000000 21 C 4.719588 3.027860 2.501596 3.716904 1.401776 22 C 5.975309 4.404712 3.772502 2.451577 2.423071 23 C 6.323455 5.204531 4.268563 1.429482 2.799706 24 C 5.539989 4.940703 3.761843 2.452617 2.422978 25 C 4.156733 3.760865 2.484611 3.718642 1.401103 26 C 3.860128 6.240921 5.752645 10.294171 6.761490 27 C 4.870045 7.234541 6.553149 10.532833 7.371600 28 C 6.124634 8.526730 7.905898 11.869141 8.751739 29 C 6.572914 8.982700 8.549324 12.915441 9.545977 30 C 5.866802 8.209692 7.958682 12.731097 9.090669 31 C 4.524631 6.847545 6.605305 11.488402 7.761062 32 H 6.733243 7.889893 6.996426 8.813522 7.077408 33 H 5.724459 7.627821 7.207033 11.255412 8.060187 34 H 2.445510 4.194158 3.178241 7.104185 3.785993 35 H 2.118889 4.259871 4.329764 9.799883 5.699497 36 H 3.490718 1.080474 2.213916 6.603052 2.937755 37 H 4.825544 2.740551 2.727717 4.582857 2.161513 38 H 6.864166 5.069642 4.647554 2.671614 3.407051 39 H 6.182608 5.880172 4.631879 2.673946 3.406765 40 H 3.776190 4.029992 2.683562 4.593768 2.150319 41 H 4.887869 7.133386 6.275976 9.770338 6.907916 42 H 7.637716 10.049845 9.626310 13.933948 10.616908 43 H 6.510951 8.768084 8.658644 13.623014 9.865256 44 H 3.387315 5.144504 5.008349 9.879128 6.126274 45 H 2.545474 3.913461 3.524454 8.123227 4.470280 46 H 2.764153 4.796785 4.188516 8.571363 5.084370 47 H 2.690142 4.480397 4.393333 9.427277 5.578329 48 H 3.434052 5.703936 5.401893 10.239142 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.384612 0.000000 23 C 2.410553 1.401482 0.000000 24 C 2.787342 2.424962 1.400473 0.000000 25 C 2.413357 2.787946 2.410947 1.385706 0.000000 26 C 8.032959 9.075308 9.032449 7.924763 6.713080 27 C 8.702229 9.611495 9.369451 8.148658 7.062380 28 C 10.085242 10.995102 10.729494 9.487352 8.425067 29 C 10.842638 11.852151 11.713285 10.526157 9.382650 30 C 10.321692 11.430810 11.454550 10.361993 9.130037 31 C 8.966929 10.099567 10.183928 9.143151 7.879793 32 H 7.847931 8.291237 8.020084 7.258544 6.756431 33 H 9.082212 10.040422 10.089363 9.178852 8.125981 34 H 5.114358 6.006345 5.851647 4.733875 3.543850 35 H 6.799830 8.069545 8.399270 7.542104 6.167212 36 H 2.929922 4.249457 5.271197 5.282895 4.286934 37 H 1.085268 2.133422 3.389096 3.872353 3.401567 38 H 2.147788 1.084692 2.156794 3.406766 3.872599 39 H 3.872087 3.407095 2.156072 1.084758 2.148439 40 H 3.394817 3.872184 3.394898 2.143817 1.084262 41 H 8.256357 9.050992 8.677567 7.404811 6.419762 42 H 11.920340 12.918936 12.751468 11.543958 10.422208 43 H 11.049443 12.210768 12.317890 11.271560 10.007051 44 H 7.090983 8.248217 8.560240 7.781837 6.546190 45 H 5.411336 6.513238 6.813452 6.093397 4.901688 46 H 6.440228 7.426365 7.305149 6.147910 4.918364 47 H 6.775132 7.929686 8.083870 7.118663 5.808001 48 H 7.829444 8.931660 8.932211 7.819683 6.537989 26 27 28 29 30 26 C 0.000000 27 C 1.394840 0.000000 28 C 2.408670 1.386255 0.000000 29 C 2.826056 2.428853 1.385947 0.000000 30 C 2.443739 2.786431 2.383036 1.390778 0.000000 31 C 1.395799 2.380483 2.724096 2.395154 1.384789 32 H 5.647385 5.637245 6.471480 7.241987 7.250533 33 H 3.119300 3.603693 4.012818 4.032012 3.593739 34 H 3.193787 3.608295 4.993397 5.874970 5.632346 35 H 2.758831 4.037187 4.994301 5.048974 4.095634 36 H 7.295054 8.310638 9.597556 10.022702 9.204929 37 H 8.333747 9.143971 10.513425 11.156673 10.511305 38 H 10.053913 10.635420 12.020988 12.848437 12.381027 39 H 8.149770 8.189172 9.474339 10.606032 10.583571 40 H 5.892926 6.126069 7.466663 8.473665 8.313068 41 H 2.145990 1.082844 2.148884 3.405179 3.869203 42 H 3.909948 3.404628 2.146940 1.084118 2.164849 43 H 3.410812 3.870356 3.381228 2.164939 1.084479 44 H 2.730014 3.975242 4.911353 4.966197 4.034567 45 H 3.459083 4.487367 5.711232 6.131183 5.425527 46 H 3.318528 3.650880 4.735467 5.441745 5.224293 47 H 4.006235 4.725868 5.640940 5.963457 5.410084 48 H 2.663934 3.189106 3.928817 4.239191 3.852826 31 32 33 34 35 31 C 0.000000 32 H 6.503683 0.000000 33 H 3.104028 4.159432 0.000000 34 H 4.432076 4.958711 4.912312 0.000000 35 H 2.824290 7.116396 4.791836 3.489750 0.000000 36 H 7.845120 8.691097 8.556948 5.235719 5.203541 37 H 9.133770 8.307812 9.267665 5.642881 6.811850 38 H 11.034103 9.046042 10.885938 7.030286 8.939141 39 H 9.441430 7.311399 9.445569 5.020355 8.081330 40 H 7.121698 6.396315 7.529433 2.756570 5.624310 41 H 3.368466 5.282741 4.149370 3.166769 4.518461 42 H 3.389593 8.027965 4.799127 6.928785 6.056498 43 H 2.135113 8.043240 4.120287 6.553323 4.566892 44 H 2.793815 5.150624 2.700936 3.633327 2.570208 45 H 4.098863 4.582849 3.797729 2.546328 3.018485 46 H 4.246180 7.380708 6.210861 2.658616 3.061703 47 H 4.429836 8.571516 6.824333 3.895473 2.517870 48 H 3.068107 7.875481 5.715013 3.754871 2.475598 36 37 38 39 40 36 H 0.000000 37 H 2.310716 0.000000 38 H 4.711333 2.459302 0.000000 39 H 6.297229 4.957057 4.301333 0.000000 40 H 4.757828 4.297457 4.956849 2.475068 0.000000 41 H 8.210372 8.809210 10.096646 7.343289 5.438476 42 H 11.085872 12.240011 13.920392 11.582642 9.493181 43 H 9.713830 11.155424 13.129516 11.545709 9.232170 44 H 6.037130 7.102818 9.057375 8.296192 6.100625 45 H 4.820234 5.512078 7.333300 6.665945 4.587379 46 H 5.807870 6.876006 8.452405 6.375018 4.037882 47 H 5.370449 6.961733 8.860034 7.537691 5.150018 48 H 6.700114 8.108614 9.921724 8.086010 5.699297 41 42 43 44 45 41 H 0.000000 42 H 4.289861 0.000000 43 H 4.953192 2.524533 0.000000 44 H 4.460380 5.965601 4.513887 0.000000 45 H 4.563230 7.189881 6.074604 1.774023 0.000000 46 H 3.490016 6.398178 6.060029 4.761476 4.395238 47 H 4.893852 6.878883 5.990712 4.917695 4.817385 48 H 3.551760 5.137195 4.550936 4.416791 4.731614 46 47 48 46 H 0.000000 47 H 1.776153 0.000000 48 H 1.773994 1.772052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310507 0.0725229 0.0656026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5936158633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.003371 0.000424 0.000235 Rot= 1.000000 0.000004 -0.000019 0.000089 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2743 2596. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1363 249. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190241 A.U. after 8 cycles NFock= 8 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 0.000000252 0.000050341 0.000049625 2 9 0.000000074 0.000028046 -0.000038298 3 9 0.000032052 -0.000009262 -0.000015905 4 8 0.000056748 0.000030820 0.000052545 5 7 0.000076378 0.000053380 0.000029360 6 7 0.000021876 -0.000035714 -0.000001144 7 7 0.000053556 0.000037409 -0.000035756 8 7 -0.000022734 -0.000060683 0.000040451 9 7 0.000101162 -0.000049530 -0.000037525 10 6 -0.000037981 0.000011771 0.000026071 11 6 0.000008771 0.000038489 -0.000033388 12 6 -0.000048152 0.000050474 0.000042410 13 6 0.000036784 0.000000245 -0.000068703 14 6 -0.000131566 -0.000080697 0.000015705 15 6 -0.000011887 -0.000017701 -0.000020957 16 6 -0.000079113 -0.000045110 0.000014539 17 6 -0.000031033 -0.000028586 -0.000022176 18 6 -0.000017348 0.000025648 -0.000026717 19 6 -0.000202804 0.000097985 0.000092935 20 6 -0.000025979 0.000010685 -0.000010665 21 6 -0.000021798 0.000008397 0.000060112 22 6 -0.000034574 0.000004398 0.000084273 23 6 0.000095077 -0.000038539 -0.000093124 24 6 0.000031366 -0.000010139 -0.000042718 25 6 0.000065289 -0.000021924 -0.000038827 26 6 -0.000020328 0.000070972 -0.000012973 27 6 -0.000004766 0.000013282 -0.000005376 28 6 0.000003907 -0.000000891 0.000004724 29 6 -0.000043407 0.000017014 0.000028725 30 6 -0.000010862 0.000018771 -0.000020372 31 6 0.000005035 -0.000054739 -0.000040351 32 1 -0.000006834 -0.000002957 -0.000000348 33 1 0.000013189 0.000003109 0.000028124 34 1 0.000149695 -0.000009497 0.000011926 35 1 0.000011540 -0.000076623 0.000038735 36 1 -0.000010510 -0.000004063 -0.000000663 37 1 0.000011845 -0.000017885 0.000010698 38 1 -0.000018974 0.000005778 -0.000001631 39 1 0.000000299 0.000001964 -0.000020073 40 1 0.000006310 -0.000005495 0.000012446 41 1 -0.000000275 -0.000009352 -0.000007847 42 1 0.000000752 0.000003881 -0.000008719 43 1 0.000007666 0.000000858 -0.000006337 44 1 0.000006797 -0.000032208 0.000031921 45 1 -0.000003411 0.000022111 -0.000053053 46 1 -0.000016227 -0.000013628 -0.000011202 47 1 0.000010105 0.000020402 -0.000003431 48 1 -0.000005962 -0.000001011 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202804 RMS 0.000042716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388369 RMS 0.000054964 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.41D-07 DEPred=-1.76D-06 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.18D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00322 0.00421 0.00748 0.00924 Eigenvalues --- 0.01110 0.01169 0.01289 0.01558 0.01630 Eigenvalues --- 0.01714 0.01800 0.01829 0.02056 0.02077 Eigenvalues --- 0.02087 0.02141 0.02147 0.02163 0.02179 Eigenvalues --- 0.02183 0.02186 0.02196 0.02211 0.02214 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02264 Eigenvalues --- 0.02268 0.02296 0.02382 0.02435 0.02516 Eigenvalues --- 0.02698 0.03160 0.04176 0.04488 0.05006 Eigenvalues --- 0.05371 0.05504 0.05586 0.05633 0.05900 Eigenvalues --- 0.06871 0.07109 0.08027 0.09550 0.12716 Eigenvalues --- 0.15475 0.15717 0.15917 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16020 0.16054 0.16238 0.17364 Eigenvalues --- 0.18683 0.19033 0.20359 0.21874 0.22019 Eigenvalues --- 0.22310 0.22829 0.23129 0.23416 0.23596 Eigenvalues --- 0.23829 0.23981 0.24555 0.24835 0.24986 Eigenvalues --- 0.24997 0.25005 0.25103 0.25185 0.25653 Eigenvalues --- 0.26715 0.27613 0.28790 0.29192 0.30223 Eigenvalues --- 0.30823 0.31174 0.33502 0.34425 0.34472 Eigenvalues --- 0.34532 0.34574 0.34619 0.34789 0.35331 Eigenvalues --- 0.35370 0.35419 0.35453 0.35484 0.35492 Eigenvalues --- 0.35633 0.35787 0.35856 0.35874 0.35977 Eigenvalues --- 0.36798 0.39364 0.41290 0.41755 0.42445 Eigenvalues --- 0.43003 0.43251 0.45518 0.45814 0.46728 Eigenvalues --- 0.46753 0.46948 0.47012 0.47368 0.47656 Eigenvalues --- 0.47850 0.48133 0.48957 0.50272 0.52226 Eigenvalues --- 0.52629 0.53814 0.54676 0.56560 0.59415 Eigenvalues --- 0.63088 0.64187 1.26752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.97867432D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37873 0.26676 0.29019 -0.07861 3.00000 RFO-DIIS coefs: -0.93988 -0.64765 -0.39757 -0.87198 Iteration 1 RMS(Cart)= 0.00115424 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28119 0.00004 0.00042 -0.00048 -0.00005 3.28114 R2 3.23908 -0.00004 -0.00008 0.00005 -0.00003 3.23905 R3 2.55883 -0.00001 -0.00005 0.00007 0.00002 2.55884 R4 2.53357 0.00004 -0.00001 -0.00003 -0.00003 2.53354 R5 2.64611 0.00017 0.00017 -0.00011 0.00006 2.64617 R6 1.84371 -0.00001 -0.00027 0.00035 0.00008 1.84379 R7 2.54772 0.00001 0.00015 -0.00017 -0.00002 2.54770 R8 2.54341 0.00007 0.00004 0.00000 0.00004 2.54345 R9 2.72616 0.00017 0.00018 -0.00012 0.00006 2.72622 R10 2.49556 0.00000 -0.00005 0.00007 0.00002 2.49558 R11 2.56454 0.00002 0.00004 -0.00003 0.00001 2.56455 R12 2.49352 0.00003 0.00004 -0.00003 0.00001 2.49353 R13 2.46311 0.00002 -0.00015 0.00019 0.00004 2.46315 R14 2.60274 0.00001 0.00002 -0.00004 -0.00001 2.60273 R15 2.19587 0.00007 0.00003 -0.00002 0.00001 2.19589 R16 2.04397 -0.00001 0.00000 0.00000 0.00000 2.04397 R17 2.04332 -0.00003 -0.00004 0.00002 -0.00002 2.04330 R18 2.93366 0.00013 0.00018 -0.00007 0.00012 2.93378 R19 2.06295 -0.00003 -0.00007 0.00003 -0.00004 2.06291 R20 2.06296 -0.00006 -0.00008 0.00005 -0.00003 2.06293 R21 2.95526 0.00039 0.00029 0.00003 0.00032 2.95558 R22 2.87871 0.00014 0.00018 0.00003 0.00020 2.87892 R23 2.89667 0.00003 -0.00000 0.00003 0.00003 2.89670 R24 2.84030 0.00011 -0.00002 0.00004 0.00002 2.84032 R25 2.06726 -0.00006 -0.00003 -0.00003 -0.00006 2.06720 R26 2.06420 -0.00001 -0.00002 0.00002 0.00000 2.06420 R27 2.06573 -0.00002 -0.00002 -0.00001 -0.00003 2.06569 R28 2.06505 -0.00000 -0.00000 0.00001 0.00000 2.06505 R29 2.59073 0.00001 0.00002 -0.00000 0.00002 2.59074 R30 2.04180 0.00001 0.00001 -0.00000 0.00001 2.04181 R31 2.77593 0.00002 0.00002 -0.00002 0.00000 2.77594 R32 2.70133 -0.00005 -0.00007 0.00001 -0.00006 2.70127 R33 2.64897 0.00007 0.00006 0.00001 0.00006 2.64904 R34 2.64770 0.00008 0.00009 -0.00002 0.00007 2.64777 R35 2.61654 -0.00002 0.00002 -0.00006 -0.00004 2.61650 R36 2.05086 -0.00001 -0.00001 -0.00000 -0.00001 2.05085 R37 2.64842 0.00006 0.00005 0.00002 0.00007 2.64849 R38 2.04977 0.00000 -0.00000 0.00001 0.00001 2.04978 R39 2.64651 0.00005 0.00006 -0.00002 0.00004 2.64655 R40 2.61860 -0.00002 -0.00002 -0.00000 -0.00003 2.61858 R41 2.04990 0.00001 0.00000 0.00001 0.00002 2.04991 R42 2.04896 -0.00001 -0.00001 0.00000 -0.00001 2.04895 R43 2.63587 0.00003 0.00008 -0.00007 0.00001 2.63588 R44 2.63768 0.00006 0.00000 0.00005 0.00006 2.63773 R45 2.61964 0.00001 -0.00001 0.00004 0.00003 2.61967 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61906 0.00002 0.00005 -0.00003 0.00002 2.61908 R48 2.62819 -0.00004 -0.00007 0.00004 -0.00003 2.62816 R49 2.04869 0.00001 0.00002 -0.00001 0.00001 2.04870 R50 2.61687 0.00001 0.00005 -0.00005 -0.00000 2.61687 R51 2.04937 -0.00000 -0.00001 0.00001 0.00000 2.04937 A1 1.56411 0.00002 -0.00011 0.00011 0.00000 1.56411 A2 1.85977 0.00025 0.00058 -0.00016 0.00042 1.86019 A3 1.91401 -0.00002 -0.00012 0.00006 -0.00006 1.91394 A4 2.10691 -0.00004 -0.00053 0.00064 0.00010 2.10702 A5 2.26151 0.00006 0.00061 -0.00063 -0.00003 2.26148 A6 1.78628 0.00001 0.00013 -0.00002 0.00010 1.78639 A7 1.78423 -0.00003 0.00006 -0.00001 0.00005 1.78429 A8 1.96120 -0.00001 -0.00015 0.00010 -0.00005 1.96115 A9 2.01180 0.00003 -0.00009 -0.00000 -0.00010 2.01170 A10 2.12100 -0.00002 0.00008 -0.00004 0.00004 2.12104 A11 2.15036 -0.00001 0.00002 0.00005 0.00006 2.15043 A12 1.92844 0.00001 0.00003 -0.00002 0.00000 1.92845 A13 2.14581 -0.00000 -0.00003 -0.00002 -0.00006 2.14574 A14 2.20891 -0.00001 0.00002 0.00005 0.00006 2.20897 A15 1.96594 0.00005 -0.00009 0.00016 0.00006 1.96601 A16 1.90298 -0.00000 0.00044 -0.00034 0.00011 1.90309 A17 1.85544 -0.00002 -0.00032 0.00037 0.00005 1.85549 A18 1.92713 -0.00000 0.00013 -0.00016 -0.00003 1.92710 A19 1.91302 -0.00002 -0.00004 -0.00003 -0.00008 1.91294 A20 1.89695 -0.00001 -0.00014 0.00003 -0.00011 1.89684 A21 1.91987 -0.00009 -0.00015 -0.00001 -0.00016 1.91971 A22 1.92607 0.00013 -0.00009 0.00027 0.00018 1.92625 A23 1.87011 -0.00002 0.00001 0.00007 0.00009 1.87020 A24 1.90907 0.00005 0.00014 -0.00010 0.00004 1.90911 A25 1.91285 0.00003 0.00006 -0.00014 -0.00008 1.91276 A26 1.92560 -0.00010 0.00003 -0.00010 -0.00006 1.92554 A27 1.94420 -0.00006 0.00003 -0.00001 0.00001 1.94421 A28 1.92733 0.00025 0.00020 -0.00011 0.00009 1.92742 A29 1.88486 -0.00006 0.00008 -0.00005 0.00004 1.88490 A30 1.91112 -0.00009 0.00015 -0.00002 0.00012 1.91124 A31 1.90464 0.00003 -0.00014 0.00007 -0.00007 1.90457 A32 1.89062 -0.00008 -0.00032 0.00013 -0.00019 1.89043 A33 1.92130 0.00004 0.00016 -0.00012 0.00003 1.92133 A34 1.92857 -0.00002 -0.00012 0.00011 -0.00001 1.92856 A35 1.93029 -0.00000 -0.00005 0.00005 -0.00001 1.93028 A36 1.89758 -0.00001 0.00003 -0.00003 0.00000 1.89759 A37 1.89465 -0.00001 0.00007 -0.00006 0.00000 1.89466 A38 1.89059 0.00000 -0.00007 0.00006 -0.00001 1.89058 A39 1.98192 -0.00003 0.00011 -0.00006 0.00003 1.98196 A40 2.14031 -0.00012 -0.00073 0.00093 0.00018 2.14049 A41 2.16069 0.00015 0.00067 -0.00085 -0.00020 2.16049 A42 1.92763 -0.00001 0.00001 -0.00003 -0.00002 1.92762 A43 2.10807 -0.00000 0.00012 -0.00016 -0.00003 2.10804 A44 2.24718 0.00001 -0.00013 0.00020 0.00007 2.24724 A45 1.98983 0.00002 0.00016 -0.00013 0.00003 1.98985 A46 2.08813 -0.00000 -0.00004 0.00000 -0.00004 2.08809 A47 2.20512 -0.00002 -0.00011 0.00012 0.00001 2.20513 A48 2.11584 -0.00001 0.00002 -0.00003 -0.00002 2.11583 A49 2.09277 -0.00001 -0.00007 0.00005 -0.00002 2.09275 A50 2.07458 0.00001 0.00005 -0.00001 0.00004 2.07461 A51 2.10880 -0.00000 -0.00003 0.00002 -0.00001 2.10879 A52 2.09746 0.00002 0.00002 0.00004 0.00006 2.09751 A53 2.07676 -0.00002 0.00002 -0.00006 -0.00004 2.07671 A54 2.09111 -0.00003 -0.00005 0.00001 -0.00004 2.09107 A55 2.10110 -0.00001 -0.00003 0.00000 -0.00002 2.10108 A56 2.09093 0.00003 0.00008 -0.00002 0.00006 2.09099 A57 2.09418 -0.00007 -0.00008 -0.00000 -0.00008 2.09410 A58 2.09689 0.00002 -0.00003 0.00005 0.00002 2.09690 A59 2.09211 0.00005 0.00011 -0.00004 0.00007 2.09218 A60 2.09158 -0.00003 -0.00008 0.00004 -0.00003 2.09154 A61 2.09115 0.00003 0.00007 -0.00001 0.00006 2.09121 A62 2.10046 -0.00001 0.00000 -0.00003 -0.00003 2.10043 A63 2.10814 -0.00001 0.00000 -0.00002 -0.00002 2.10812 A64 2.08152 0.00001 -0.00006 0.00011 0.00005 2.08156 A65 2.09350 -0.00001 0.00006 -0.00009 -0.00003 2.09347 A66 2.09913 -0.00005 0.00004 -0.00007 -0.00003 2.09910 A67 2.14040 0.00011 0.00008 0.00003 0.00011 2.14051 A68 2.04351 -0.00006 -0.00010 0.00003 -0.00007 2.04343 A69 2.09464 0.00003 0.00008 -0.00003 0.00004 2.09468 A70 2.08553 -0.00001 0.00005 -0.00010 -0.00005 2.08548 A71 2.10301 -0.00002 -0.00012 0.00014 0.00001 2.10302 A72 2.07157 -0.00000 0.00002 -0.00000 0.00002 2.07159 A73 2.07600 0.00001 0.00003 -0.00002 0.00001 2.07601 A74 2.13562 -0.00000 -0.00005 0.00002 -0.00003 2.13559 A75 2.06357 0.00001 0.00002 0.00001 0.00003 2.06360 A76 2.09850 -0.00000 -0.00004 0.00001 -0.00002 2.09847 A77 2.12111 -0.00000 0.00002 -0.00002 -0.00000 2.12111 A78 2.08212 -0.00000 -0.00000 -0.00003 -0.00003 2.08210 A79 2.12076 -0.00001 -0.00001 -0.00001 -0.00001 2.12075 A80 2.08030 0.00001 0.00001 0.00003 0.00004 2.08034 A81 2.08353 0.00004 0.00006 -0.00003 0.00003 2.08355 A82 2.05274 -0.00007 -0.00011 0.00003 -0.00008 2.05266 A83 2.14691 0.00003 0.00005 0.00000 0.00006 2.14697 A84 3.13776 0.00022 0.00183 0.00149 0.00332 3.14108 A85 3.14336 0.00001 0.00052 -0.00165 -0.00113 3.14223 D1 0.00073 -0.00002 -0.00023 -0.00101 -0.00124 -0.00051 D2 3.11825 -0.00004 -0.00028 -0.00015 -0.00044 3.11781 D3 0.00649 0.00002 0.00017 0.00101 0.00118 0.00767 D4 -3.11073 0.00001 0.00013 0.00033 0.00046 -3.11028 D5 1.23907 0.00000 -0.00416 0.00464 0.00047 1.23955 D6 -0.86891 -0.00008 -0.00418 0.00459 0.00041 -0.86850 D7 -2.96595 -0.00003 -0.00417 0.00451 0.00034 -2.96561 D8 0.00345 0.00001 0.00026 0.00003 0.00028 0.00374 D9 3.10704 0.00001 -0.00109 0.00172 0.00066 3.10769 D10 -0.00506 -0.00000 -0.00023 0.00031 0.00008 -0.00499 D11 -3.13875 0.00001 0.00027 -0.00040 -0.00013 -3.13888 D12 -3.10426 -0.00000 0.00127 -0.00162 -0.00034 -3.10460 D13 0.04524 0.00000 0.00177 -0.00233 -0.00055 0.04469 D14 -1.58431 0.00002 -0.00105 0.00174 0.00069 -1.58362 D15 2.55323 -0.00001 -0.00147 0.00208 0.00061 2.55384 D16 0.51110 0.00001 -0.00137 0.00203 0.00066 0.51176 D17 1.51084 0.00002 -0.00269 0.00383 0.00114 1.51198 D18 -0.63480 -0.00001 -0.00312 0.00418 0.00106 -0.63374 D19 -2.67693 0.00001 -0.00301 0.00412 0.00111 -2.67582 D20 -0.00086 -0.00001 -0.00021 -0.00036 -0.00057 -0.00143 D21 3.13302 0.00000 -0.00010 0.00016 0.00006 3.13308 D22 -0.00203 0.00001 0.00007 0.00054 0.00061 -0.00142 D23 -3.13577 -0.00000 -0.00004 0.00001 -0.00002 -3.13580 D24 0.00416 -0.00001 0.00010 -0.00049 -0.00039 0.00377 D25 3.13749 -0.00001 -0.00042 0.00025 -0.00017 3.13732 D26 -0.00779 0.00002 0.00023 0.00071 0.00094 -0.00685 D27 -3.12499 0.00004 0.00032 -0.00019 0.00012 -3.12487 D28 0.01311 0.00000 -0.00010 0.00010 -0.00000 0.01310 D29 3.13948 -0.00000 -0.00007 -0.00019 -0.00026 3.13922 D30 0.90313 -0.00008 -0.00081 0.00079 -0.00002 0.90311 D31 3.02132 0.00005 -0.00094 0.00106 0.00012 3.02144 D32 -1.14868 -0.00002 -0.00077 0.00079 0.00002 -1.14867 D33 3.03521 -0.00005 -0.00021 0.00035 0.00014 3.03535 D34 -1.12979 0.00009 -0.00034 0.00061 0.00028 -1.12951 D35 0.98339 0.00002 -0.00017 0.00035 0.00018 0.98357 D36 -1.15873 -0.00008 -0.00033 0.00026 -0.00007 -1.15881 D37 0.95945 0.00006 -0.00045 0.00052 0.00007 0.95952 D38 3.07263 -0.00001 -0.00029 0.00025 -0.00003 3.07260 D39 -1.04412 -0.00001 -0.00082 0.00061 -0.00021 -1.04432 D40 1.08348 0.00000 -0.00049 0.00050 0.00001 1.08350 D41 -3.13538 0.00001 -0.00071 0.00057 -0.00015 -3.13553 D42 3.12464 -0.00001 -0.00066 0.00051 -0.00014 3.12450 D43 -1.03095 0.00000 -0.00033 0.00040 0.00008 -1.03087 D44 1.03337 0.00001 -0.00055 0.00047 -0.00008 1.03329 D45 1.01921 -0.00002 -0.00084 0.00081 -0.00003 1.01919 D46 -3.13637 -0.00000 -0.00051 0.00070 0.00019 -3.13618 D47 -1.07205 0.00001 -0.00073 0.00077 0.00003 -1.07202 D48 -0.01888 0.00007 -0.00183 0.00170 -0.00013 -0.01900 D49 3.14152 0.00006 -0.00229 0.00195 -0.00035 3.14118 D50 2.06381 -0.00004 -0.00198 0.00166 -0.00032 2.06349 D51 -1.05898 -0.00005 -0.00244 0.00190 -0.00054 -1.05951 D52 -2.11621 -0.00003 -0.00175 0.00139 -0.00036 -2.11657 D53 1.04419 -0.00003 -0.00220 0.00163 -0.00058 1.04361 D54 1.00138 0.00011 0.00073 -0.00064 0.00009 1.00147 D55 3.09760 0.00011 0.00080 -0.00068 0.00011 3.09770 D56 -1.09229 0.00009 0.00059 -0.00051 0.00008 -1.09221 D57 -1.13558 -0.00011 0.00036 -0.00047 -0.00011 -1.13569 D58 0.96063 -0.00011 0.00043 -0.00052 -0.00009 0.96054 D59 3.05393 -0.00012 0.00022 -0.00034 -0.00012 3.05381 D60 3.08090 0.00002 0.00076 -0.00066 0.00010 3.08100 D61 -1.10607 0.00002 0.00082 -0.00071 0.00011 -1.10596 D62 0.98723 0.00001 0.00061 -0.00053 0.00008 0.98731 D63 2.36552 -0.00002 0.00152 -0.00318 -0.00166 2.36385 D64 -0.80263 -0.00004 0.00145 -0.00222 -0.00077 -0.80340 D65 -1.77067 0.00001 0.00177 -0.00329 -0.00151 -1.77219 D66 1.34436 -0.00001 0.00171 -0.00233 -0.00062 1.34375 D67 0.30472 -0.00005 0.00149 -0.00314 -0.00164 0.30308 D68 -2.86342 -0.00007 0.00143 -0.00217 -0.00075 -2.86417 D69 -0.01229 -0.00002 -0.00007 -0.00085 -0.00093 -0.01322 D70 -3.13746 -0.00002 -0.00011 -0.00054 -0.00065 -3.13811 D71 3.10245 -0.00000 -0.00003 -0.00011 -0.00014 3.10232 D72 -0.02271 0.00000 -0.00007 0.00020 0.00014 -0.02258 D73 2.86982 0.00001 -0.00133 0.00210 0.00077 2.87059 D74 -0.27423 0.00001 -0.00128 0.00205 0.00077 -0.27346 D75 -0.28903 0.00000 -0.00129 0.00177 0.00048 -0.28856 D76 2.85010 0.00000 -0.00124 0.00173 0.00048 2.85058 D77 3.12765 0.00000 -0.00002 0.00003 0.00001 3.12767 D78 -0.03407 0.00000 -0.00002 0.00010 0.00008 -0.03399 D79 -0.01150 0.00000 -0.00007 0.00008 0.00001 -0.01149 D80 3.10996 0.00000 -0.00006 0.00014 0.00008 3.11004 D81 -3.13075 -0.00000 0.00000 -0.00001 -0.00001 -3.13076 D82 0.00334 -0.00000 0.00003 -0.00005 -0.00002 0.00332 D83 0.00844 -0.00000 0.00005 -0.00006 -0.00001 0.00843 D84 -3.14066 -0.00000 0.00008 -0.00009 -0.00002 -3.14067 D85 0.00630 0.00000 0.00007 -0.00008 -0.00001 0.00628 D86 3.13815 0.00000 0.00001 0.00003 0.00004 3.13820 D87 -3.11540 -0.00000 0.00006 -0.00014 -0.00008 -3.11548 D88 0.01646 -0.00000 0.00000 -0.00003 -0.00003 0.01643 D89 3.14056 -0.00000 -0.00009 0.00015 0.00007 3.14062 D90 0.00210 -0.00000 -0.00004 0.00006 0.00002 0.00212 D91 0.00864 -0.00000 -0.00003 0.00005 0.00001 0.00865 D92 -3.12981 -0.00000 0.00002 -0.00005 -0.00004 -3.12985 D93 3.13962 0.00000 0.00007 -0.00013 -0.00007 3.13955 D94 0.00100 0.00000 0.00006 -0.00011 -0.00005 0.00095 D95 -0.00512 0.00000 0.00002 -0.00004 -0.00002 -0.00514 D96 3.13944 0.00000 0.00001 -0.00002 -0.00000 3.13944 D97 -0.00022 0.00000 -0.00002 0.00004 0.00001 -0.00021 D98 -3.13426 -0.00000 -0.00005 0.00007 0.00002 -3.13424 D99 3.13838 0.00000 -0.00002 0.00002 -0.00000 3.13838 D100 0.00434 -0.00000 -0.00005 0.00005 0.00000 0.00434 D101 -3.12448 -0.00000 -0.00009 0.00001 -0.00008 -3.12456 D102 0.01310 0.00000 -0.00013 0.00009 -0.00003 0.01307 D103 -0.00068 0.00001 0.00035 -0.00021 0.00013 -0.00055 D104 3.13691 0.00001 0.00031 -0.00013 0.00018 3.13708 D105 -0.01494 0.00001 -0.00006 0.00021 0.00015 -0.01480 D106 3.12394 0.00000 0.00007 -0.00002 0.00005 3.12399 D107 -3.13829 0.00000 -0.00052 0.00045 -0.00007 -3.13836 D108 0.00059 -0.00001 -0.00038 0.00021 -0.00017 0.00042 D109 -3.14133 -0.00000 -0.00011 0.00009 -0.00002 -3.14134 D110 0.00039 -0.00000 -0.00013 0.00011 -0.00002 0.00037 D111 0.00431 -0.00000 -0.00008 0.00001 -0.00006 0.00425 D112 -3.13716 -0.00001 -0.00010 0.00003 -0.00006 -3.13722 D113 -3.14143 -0.00000 -0.00010 0.00003 -0.00007 -3.14150 D114 -0.00067 -0.00000 -0.00002 0.00001 -0.00000 -0.00067 D115 0.00004 -0.00000 -0.00008 0.00001 -0.00007 -0.00002 D116 3.14081 -0.00000 0.00000 -0.00001 -0.00001 3.14080 D117 -0.00015 0.00000 0.00005 -0.00002 0.00004 -0.00011 D118 -3.14077 -0.00000 0.00012 -0.00007 0.00005 -3.14071 D119 -3.14090 -0.00000 -0.00003 0.00000 -0.00003 -3.14093 D120 0.00167 -0.00000 0.00004 -0.00005 -0.00001 0.00166 D121 3.13875 -0.00001 0.00031 -0.00033 -0.00001 3.13874 D122 -0.00018 0.00001 0.00018 -0.00010 0.00008 -0.00009 D123 -0.00379 -0.00001 0.00025 -0.00028 -0.00003 -0.00382 D124 3.14046 0.00001 0.00011 -0.00005 0.00007 3.14053 Item Value Threshold Converged? Maximum Force 0.000388 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.005943 0.000006 NO RMS Displacement 0.001154 0.000004 NO Predicted change in Energy=-9.631513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965129 7.967414 6.684302 2 9 0 -2.016197 10.804845 2.801041 3 9 0 2.368802 9.392858 -0.051869 4 8 0 1.080126 8.428427 4.457255 5 7 0 1.115572 11.187049 5.100821 6 7 0 2.097841 10.914031 5.982982 7 7 0 2.730283 12.572105 4.580774 8 7 0 -0.486555 7.383562 6.487901 9 7 0 3.764199 4.225438 11.979792 10 6 0 3.040046 11.769551 5.630384 11 6 0 1.510918 12.172306 4.273470 12 6 0 -0.113015 10.430898 5.108411 13 6 0 -0.058500 9.192573 4.173638 14 6 0 -1.352028 8.335833 4.371023 15 6 0 -1.357263 7.110675 3.449805 16 6 0 -1.472321 7.889003 5.801051 17 6 0 -2.183895 7.274771 8.043649 18 6 0 -0.862719 7.035718 7.766365 19 6 0 2.981420 4.705418 11.267646 20 6 0 0.125749 6.446793 8.679572 21 6 0 -0.110893 6.376572 10.059477 22 6 0 0.819535 5.804880 10.910692 23 6 0 2.017730 5.295346 10.392077 24 6 0 2.269520 5.368981 9.016372 25 6 0 1.329836 5.939976 8.173106 26 6 0 0.056998 9.650523 2.725237 27 6 0 1.174448 9.304645 1.965454 28 6 0 1.283652 9.741152 0.654239 29 6 0 0.312410 10.523326 0.049456 30 6 0 -0.807033 10.876048 0.795548 31 6 0 -0.913889 10.438642 2.105088 32 1 0 3.984173 11.819334 6.155792 33 1 0 0.885408 12.562205 3.482360 34 1 0 0.923925 8.006848 5.323191 35 1 0 -2.214224 8.966027 4.134131 36 1 0 -2.733765 7.064156 8.949583 37 1 0 -1.023238 6.788972 10.478221 38 1 0 0.630435 5.757149 11.977710 39 1 0 3.198088 4.976126 8.616191 40 1 0 1.519935 5.991747 7.106897 41 1 0 1.953725 8.697762 2.409270 42 1 0 0.433483 10.846218 -0.978361 43 1 0 -1.599430 11.485472 0.375066 44 1 0 -0.937054 11.087510 4.822920 45 1 0 -0.266298 10.105330 6.139053 46 1 0 -0.468931 6.501375 3.630922 47 1 0 -2.245073 6.499247 3.631072 48 1 0 -1.360165 7.418175 2.401188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902163 0.000000 3 F 8.709691 5.418581 0.000000 4 O 4.640728 4.240002 4.787798 0.000000 5 N 5.433745 3.904235 5.598207 2.832919 0.000000 6 N 5.899836 5.202113 6.229511 3.088983 1.348183 7 N 7.620087 5.368402 5.630245 4.461877 2.190005 8 N 2.553974 5.257178 7.413429 2.769433 4.354000 9 N 9.344969 12.686648 13.168531 9.025405 10.139008 10 C 7.185340 5.873792 6.195744 4.047299 2.079265 11 C 6.597592 4.059376 5.212471 3.773061 1.345934 12 C 4.084941 3.014282 5.819401 2.420223 1.442653 13 C 4.031494 2.883751 4.877173 1.400295 2.493201 14 C 2.844132 3.000331 5.875700 2.435442 3.840715 15 C 3.712304 3.808147 5.599432 2.948269 5.045552 16 C 1.736305 4.218768 7.160481 2.934579 4.250250 17 C 1.714031 6.322538 9.526319 4.984674 5.903612 18 C 2.541465 6.339659 8.782005 4.082217 5.315290 19 C 8.185909 11.569900 12.266980 7.991067 9.139073 20 C 3.980819 7.624807 9.484125 4.760848 6.021398 21 C 4.697792 8.713478 10.839105 6.083875 7.016636 22 C 6.071458 9.940194 11.638365 6.971209 7.925274 23 C 6.761393 10.210337 11.224476 6.776239 7.970159 24 C 6.292214 9.303028 9.921413 5.617866 7.107253 25 C 4.977325 7.982604 8.980648 4.479095 6.084128 26 C 5.257404 2.374098 3.622589 2.353762 3.020743 27 C 6.418085 3.623399 2.346029 2.643052 3.657518 28 C 7.586827 4.077892 1.340689 4.028349 4.678778 29 C 7.829185 3.615644 2.348825 4.940312 5.157702 30 C 6.913389 2.342893 3.606092 4.791692 4.725305 31 C 5.593188 1.354082 4.064750 3.680998 3.695030 32 H 7.963002 6.948956 6.858007 4.776690 3.121156 33 H 6.796409 3.460032 4.973530 4.251641 2.136222 34 H 4.120548 4.778530 5.735849 0.975692 3.193721 35 H 2.839799 2.279824 6.221649 3.353530 4.117642 36 H 2.449674 7.232720 10.605903 6.048803 6.828515 37 H 4.421933 8.720797 11.365252 6.585134 7.268701 38 H 6.770046 10.802553 12.686649 7.993447 8.775578 39 H 7.117952 9.745702 9.763733 5.805247 7.434397 40 H 4.919111 7.362781 7.970951 3.626493 5.583817 41 H 6.557777 4.511492 2.590878 2.242757 3.760784 42 H 8.863097 4.504056 2.591545 5.984127 6.126815 43 H 7.351756 2.553879 4.506459 5.761059 5.458301 44 H 4.160869 2.309209 6.128956 3.357596 2.073743 45 H 3.485924 3.833249 6.766010 2.730074 2.039022 46 H 4.207541 4.647859 5.475067 2.606902 5.160116 47 H 3.463555 4.390844 6.574563 3.932081 5.952276 48 H 4.606803 3.472721 4.880784 3.347094 5.255635 6 7 8 9 10 6 N 0.000000 7 N 2.261721 0.000000 8 N 4.404345 6.395792 0.000000 9 N 9.136506 11.201843 7.629124 0.000000 10 C 1.320602 1.357102 5.692903 9.887013 0.000000 11 C 2.202310 1.319518 5.641424 11.296786 2.083665 12 C 2.426144 3.598265 3.365825 10.037749 3.465002 13 C 3.299538 4.400490 2.968428 10.011069 4.285314 14 C 4.598599 5.886872 2.477304 10.048109 5.715481 15 C 5.728896 6.914792 3.172164 10.359278 6.767302 16 C 4.682942 6.409556 1.303444 8.889302 5.953926 17 C 5.985300 8.012640 2.305027 7.757028 7.301812 18 C 5.194870 7.328658 1.377303 6.859957 6.496396 19 C 8.200930 10.327734 6.484233 1.162013 9.037928 20 C 5.578257 7.816852 2.460869 5.391121 6.791349 21 C 6.487284 8.744890 3.729787 4.830250 7.656991 22 C 7.212475 9.461191 4.874340 3.508370 8.269801 23 C 7.142559 9.339710 5.086716 2.591466 8.101492 24 C 6.322856 8.471825 4.248253 3.510501 7.281890 25 C 5.488869 7.671455 2.867600 4.832870 6.585908 26 C 4.046529 4.373227 4.426308 11.349964 4.672123 27 C 4.425304 4.465067 5.186716 11.523547 4.794573 28 C 5.516707 5.052200 6.536320 12.839173 5.653437 29 C 6.208636 5.529598 7.207638 13.925199 6.335601 30 C 5.945520 5.451344 6.686033 13.791812 6.242916 31 C 4.933009 4.894965 5.359587 12.569733 5.461926 32 H 2.099449 2.149322 6.306645 9.572597 1.081623 33 H 3.231034 2.147132 6.142792 12.247264 3.144006 34 H 3.203921 4.965449 1.932482 8.165571 4.327848 35 H 5.080047 6.136077 3.321034 10.943908 6.140511 36 H 6.853223 8.903921 3.348410 7.711292 8.154429 37 H 6.853059 9.072675 4.069917 5.634356 8.050960 38 H 8.042603 10.274611 5.833600 3.488068 9.068834 39 H 6.588098 8.614077 4.888964 3.492539 7.422307 40 H 5.081933 7.151738 2.519189 5.648156 6.154173 41 H 4.207617 4.508770 4.931260 10.717948 4.581655 42 H 7.157862 6.257632 8.281396 14.927898 7.163954 43 H 6.741297 6.133121 7.445193 14.701914 7.015968 44 H 3.253679 3.963839 4.085871 10.973178 4.115155 45 H 2.503500 4.182429 2.752857 9.215870 3.736347 46 H 5.620680 6.927551 2.990133 9.633427 6.638106 47 H 6.624401 7.907952 3.469275 10.534832 7.726955 48 H 6.083425 6.931476 4.179188 11.322647 6.980260 11 12 13 14 15 11 C 0.000000 12 C 2.523249 0.000000 13 C 3.369250 1.552489 0.000000 14 C 4.787954 2.543264 1.564026 0.000000 15 C 5.875797 3.914461 2.558323 1.532867 0.000000 16 C 5.438741 2.964573 2.519258 1.503033 2.479393 17 C 7.200815 4.781768 4.813757 3.912293 4.670508 18 C 6.649737 4.376530 4.266905 3.668524 4.345443 19 C 10.336116 8.960626 8.927521 8.917516 9.258945 20 C 7.356216 5.355678 5.279838 4.931114 5.476360 21 C 8.348574 6.399267 6.525007 6.143097 6.766100 22 C 9.223602 7.479047 7.591792 7.340890 7.880887 23 C 9.218828 7.670143 7.626801 7.540088 7.929762 24 C 8.328015 6.824342 6.594817 6.595232 6.868312 25 C 7.354038 5.625171 5.338783 5.233388 5.558831 26 C 3.297013 2.513445 1.523457 2.534240 2.995991 27 C 3.696435 3.578294 2.531561 3.620558 3.664201 28 C 4.365890 4.718695 3.806374 4.768250 4.659296 29 C 4.690187 5.077653 4.349409 5.121662 5.098664 30 C 4.375971 4.390969 3.847841 4.419698 4.639598 31 C 3.686077 3.108281 2.561889 3.122216 3.616657 32 H 3.128053 4.451035 5.212678 6.617795 7.617399 33 H 1.081267 2.860657 3.566966 4.863955 5.894898 34 H 4.335610 2.645258 1.921608 2.488939 3.084886 35 H 4.916943 2.740465 2.167956 1.093913 2.155230 36 H 8.122596 5.740896 5.873403 4.948695 5.669610 37 H 8.596579 6.551869 6.815848 6.308626 7.043699 38 H 10.064035 8.341697 8.554549 8.272935 8.860481 39 H 8.572676 7.281652 6.936863 7.071961 7.211037 40 H 6.799096 5.134836 4.619606 4.607376 4.785874 41 H 3.967843 3.815827 2.721559 3.861019 3.816308 42 H 5.522781 6.125353 5.433202 6.173005 6.063804 43 H 5.034239 5.072091 4.696914 5.094026 5.352711 44 H 2.733357 1.091643 2.187284 2.819245 4.228149 45 H 3.303224 1.091657 2.176962 2.726877 4.170158 46 H 6.040872 4.213170 2.775886 2.166297 1.092329 47 H 6.834013 4.710210 3.511336 2.172120 1.093118 48 H 5.860914 4.238034 2.825667 2.173111 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.431637 0.000000 18 C 2.227592 1.370963 0.000000 19 C 7.736581 6.608798 5.697954 0.000000 20 C 3.594395 2.534641 1.468962 4.229110 0.000000 21 C 4.719653 3.027816 2.501616 3.716830 1.401810 22 C 5.975332 4.404669 3.772497 2.451526 2.423074 23 C 6.323372 5.204507 4.268518 1.429453 2.799660 24 C 5.539871 4.940763 3.761842 2.452622 2.422987 25 C 4.156612 3.760950 2.484630 3.718608 1.401141 26 C 3.860363 6.241097 5.752917 10.294613 6.761857 27 C 4.870446 7.234868 6.553522 10.533225 7.372006 28 C 6.124992 8.527033 7.906239 11.869518 8.752114 29 C 6.573110 8.982860 8.549563 12.915861 9.546301 30 C 5.866865 8.209744 7.958864 12.731610 9.090996 31 C 4.524671 6.847590 6.605495 11.488941 7.761413 32 H 6.733994 7.890635 6.997806 8.817277 7.079625 33 H 5.724861 7.627774 7.207683 11.257577 8.061411 34 H 2.446269 4.194684 3.178724 7.104173 3.786310 35 H 2.118732 4.259765 4.329640 9.799722 5.699390 36 H 3.490683 1.080478 2.213962 6.603060 2.937834 37 H 4.825729 2.740488 2.727786 4.582758 2.161573 38 H 6.864219 5.069563 4.647545 2.671602 3.407056 39 H 6.182441 5.880248 4.631876 2.674031 3.406779 40 H 3.776031 4.030138 2.683620 4.593736 2.150378 41 H 4.888361 7.133795 6.276402 9.770661 6.908332 42 H 7.637909 10.050003 9.626540 13.934350 10.617217 43 H 6.510919 8.768053 8.658773 13.623569 9.865563 44 H 3.387285 5.144384 5.008634 9.880285 6.126954 45 H 2.545750 3.913659 3.525106 8.124604 4.471334 46 H 2.764374 4.797020 4.188374 8.570294 5.083846 47 H 2.690237 4.480627 4.393103 9.426098 5.577714 48 H 3.434141 5.704074 5.401745 10.238286 6.524540 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410541 1.401520 0.000000 24 C 2.787414 2.425059 1.400495 0.000000 25 C 2.413444 2.788016 2.410930 1.385692 0.000000 26 C 8.033556 9.075907 9.032855 7.924975 6.713236 27 C 8.702812 9.612055 9.369823 8.148870 7.062583 28 C 10.085815 10.995657 10.729844 9.487523 8.425226 29 C 10.843214 11.852736 11.713655 10.526307 9.382747 30 C 10.322320 11.431474 11.454994 10.362187 9.130135 31 C 8.967582 10.100255 10.184403 9.143380 7.879919 32 H 7.850604 8.294435 8.023429 7.261543 6.758839 33 H 9.083675 10.042205 10.091262 9.180606 8.127393 34 H 5.114788 6.006639 5.851688 4.733767 3.543830 35 H 6.799928 8.069592 8.399121 7.541816 6.166900 36 H 2.929863 4.249431 5.271260 5.283081 4.287138 37 H 1.085262 2.133372 3.389074 3.872420 3.401662 38 H 2.147759 1.084696 2.156868 3.406875 3.872674 39 H 3.872167 3.407210 2.156135 1.084766 2.148418 40 H 3.394911 3.872252 3.394876 2.143784 1.084259 41 H 8.256891 9.051482 8.677888 7.405020 6.420002 42 H 11.920904 12.919508 12.751819 11.544083 10.422284 43 H 11.050087 12.211467 12.318361 11.271753 10.007124 44 H 7.092039 8.249409 8.561274 7.782592 6.546727 45 H 5.412718 6.514709 6.814759 6.094452 4.902569 46 H 6.439728 7.425651 7.304191 6.146910 4.917536 47 H 6.774524 7.928861 8.082825 7.117619 5.807136 48 H 7.829113 8.931151 8.931455 7.818853 6.537294 26 27 28 29 30 26 C 0.000000 27 C 1.394847 0.000000 28 C 2.408720 1.386271 0.000000 29 C 2.826098 2.428856 1.385955 0.000000 30 C 2.443800 2.786441 2.383049 1.390762 0.000000 31 C 1.395828 2.380462 2.724086 2.395121 1.384788 32 H 5.647579 5.637122 6.471379 7.242156 7.251045 33 H 3.120479 3.605031 4.014376 4.033632 3.595336 34 H 3.194150 3.608523 4.993629 5.875279 5.632768 35 H 2.758979 4.037440 4.994558 5.049122 4.095669 36 H 7.295213 8.310956 9.597848 10.022840 9.204950 37 H 8.334515 9.144706 10.514169 11.157442 10.512140 38 H 10.054623 10.636069 12.021646 12.849157 12.381849 39 H 8.149832 8.189230 9.474345 10.606013 10.583597 40 H 5.892858 6.126100 7.466637 8.473536 8.312900 41 H 2.145965 1.082844 2.148905 3.405190 3.869213 42 H 3.909996 3.404633 2.146938 1.084124 2.164838 43 H 3.410879 3.870367 3.381235 2.164920 1.084479 44 H 2.730082 3.975194 4.911428 4.966430 4.035015 45 H 3.459120 4.487291 5.711231 6.131299 5.425813 46 H 3.318735 3.651411 4.735858 5.441828 5.224120 47 H 4.006321 4.726274 5.641221 5.963380 5.409671 48 H 2.663970 3.189498 3.929099 4.239117 3.852391 31 32 33 34 35 31 C 0.000000 32 H 6.504270 0.000000 33 H 3.105458 4.159500 0.000000 34 H 4.432535 4.959172 4.913392 0.000000 35 H 2.824266 7.116783 4.792183 3.490254 0.000000 36 H 7.845140 8.691817 8.556721 5.236228 5.203424 37 H 9.134627 8.310361 9.269046 5.643492 6.812158 38 H 11.034943 9.049440 10.887826 7.030640 8.939280 39 H 9.441498 7.314436 9.447396 5.020054 8.080922 40 H 7.121550 6.398269 7.530659 2.756351 5.623845 41 H 3.368442 5.282363 4.150511 3.166827 4.518729 42 H 3.389571 8.028106 4.800717 6.929078 6.056653 43 H 2.135134 8.043934 4.121778 6.553784 4.566853 44 H 2.794312 5.150785 2.700591 3.633730 2.570270 45 H 4.099188 4.583077 3.797457 2.546740 3.018632 46 H 4.245966 7.381450 6.212083 2.658999 3.061663 47 H 4.429391 8.572108 6.825063 3.895982 2.517742 48 H 3.067581 7.875861 5.715993 3.755224 2.475551 36 37 38 39 40 36 H 0.000000 37 H 2.310490 0.000000 38 H 4.711227 2.459219 0.000000 39 H 6.297452 4.957132 4.301470 0.000000 40 H 4.758101 4.297572 4.956921 2.475005 0.000000 41 H 8.210782 8.809868 10.097195 7.343357 5.438603 42 H 11.086006 12.240775 13.921106 11.582592 9.493033 43 H 9.713758 11.156292 13.130397 11.545731 9.231956 44 H 6.036961 7.104033 9.058741 8.296826 6.100832 45 H 4.820395 5.513580 7.334897 6.666852 4.587910 46 H 5.808129 6.875717 8.451707 6.373878 4.037043 47 H 5.370709 6.961342 8.859211 7.536531 5.149194 48 H 6.700268 8.108507 9.921253 8.085019 5.698541 41 42 43 44 45 41 H 0.000000 42 H 4.289876 0.000000 43 H 4.953203 2.524509 0.000000 44 H 4.460181 5.965858 4.514479 0.000000 45 H 4.563007 7.190007 6.074996 1.773921 0.000000 46 H 3.490819 6.398243 6.059691 4.761580 4.395484 47 H 4.894504 6.878786 5.990064 4.917680 4.817608 48 H 3.552362 5.137120 4.550310 4.416767 4.731699 46 47 48 46 H 0.000000 47 H 1.776142 0.000000 48 H 1.773997 1.772034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310112 0.0725127 0.0656014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4849418475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.002294 0.000406 -0.000176 Rot= 1.000000 -0.000006 -0.000032 0.000053 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1398 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3222 428. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190318 A.U. after 8 cycles NFock= 8 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 -0.000035532 -0.000050091 0.000000311 2 9 0.000009653 0.000026261 -0.000025550 3 9 0.000041962 -0.000012990 -0.000020766 4 8 0.000031631 -0.000004140 0.000041178 5 7 0.000089400 0.000071458 0.000005806 6 7 -0.000005333 -0.000013790 0.000082235 7 7 0.000023073 0.000097431 -0.000004266 8 7 -0.000056246 -0.000100983 0.000027767 9 7 -0.000004976 -0.000056507 0.000050846 10 6 -0.000056642 -0.000065234 -0.000061618 11 6 0.000028628 0.000003190 -0.000037956 12 6 -0.000040127 -0.000001000 0.000032525 13 6 0.000011881 0.000014436 -0.000047928 14 6 -0.000093875 -0.000050787 0.000028591 15 6 0.000004664 -0.000004320 -0.000006478 16 6 0.000023167 0.000040592 0.000022003 17 6 -0.000007201 0.000052462 0.000010666 18 6 -0.000020722 -0.000018102 -0.000031893 19 6 0.000025598 0.000103776 -0.000095200 20 6 -0.000022362 -0.000000795 -0.000001491 21 6 -0.000022253 0.000015872 0.000028904 22 6 -0.000010684 -0.000007794 0.000041051 23 6 -0.000035296 -0.000032029 0.000027792 24 6 0.000048091 -0.000024498 -0.000019161 25 6 0.000035524 -0.000007741 -0.000014897 26 6 -0.000022282 0.000038025 -0.000000957 27 6 -0.000002410 0.000014197 -0.000004907 28 6 -0.000015865 0.000006318 0.000025101 29 6 -0.000027591 0.000008214 0.000012377 30 6 -0.000003464 0.000010699 -0.000014767 31 6 0.000003293 -0.000043695 -0.000004742 32 1 -0.000010845 -0.000001672 -0.000001349 33 1 0.000014147 0.000008991 0.000019945 34 1 0.000105772 0.000039374 -0.000043554 35 1 0.000006944 -0.000053418 0.000017623 36 1 -0.000003187 0.000006277 0.000001718 37 1 0.000007273 -0.000011679 0.000003102 38 1 -0.000013038 0.000002822 -0.000004752 39 1 -0.000003357 0.000000737 -0.000009230 40 1 0.000001112 -0.000003480 0.000012111 41 1 0.000004375 -0.000008664 -0.000008910 42 1 0.000000622 0.000003466 -0.000005312 43 1 0.000006644 -0.000000109 -0.000001770 44 1 0.000006632 -0.000006029 0.000018174 45 1 0.000000627 0.000015840 -0.000038825 46 1 -0.000015148 -0.000014031 -0.000010038 47 1 0.000002186 0.000013313 0.000000234 48 1 -0.000004465 -0.000000173 0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105772 RMS 0.000033343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277014 RMS 0.000042650 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= -7.62D-07 DEPred=-9.63D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.20D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00315 0.00353 0.00756 0.00935 Eigenvalues --- 0.01103 0.01168 0.01276 0.01565 0.01637 Eigenvalues --- 0.01728 0.01802 0.01955 0.02055 0.02082 Eigenvalues --- 0.02088 0.02141 0.02149 0.02172 0.02183 Eigenvalues --- 0.02184 0.02190 0.02211 0.02213 0.02219 Eigenvalues --- 0.02236 0.02239 0.02250 0.02256 0.02264 Eigenvalues --- 0.02270 0.02354 0.02392 0.02512 0.02517 Eigenvalues --- 0.03012 0.04109 0.04412 0.04695 0.05006 Eigenvalues --- 0.05372 0.05561 0.05630 0.05670 0.05914 Eigenvalues --- 0.06894 0.07700 0.08284 0.09540 0.12707 Eigenvalues --- 0.15177 0.15834 0.15925 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16028 0.16066 0.16313 0.17019 Eigenvalues --- 0.18831 0.19176 0.20273 0.22000 0.22050 Eigenvalues --- 0.22327 0.22935 0.23301 0.23393 0.23651 Eigenvalues --- 0.23852 0.24245 0.24648 0.24874 0.24987 Eigenvalues --- 0.25000 0.25008 0.25099 0.25226 0.25812 Eigenvalues --- 0.26351 0.27518 0.29192 0.29426 0.30251 Eigenvalues --- 0.30745 0.32185 0.33483 0.34380 0.34444 Eigenvalues --- 0.34527 0.34568 0.34618 0.34794 0.35333 Eigenvalues --- 0.35394 0.35420 0.35455 0.35489 0.35495 Eigenvalues --- 0.35640 0.35810 0.35857 0.35910 0.36020 Eigenvalues --- 0.37282 0.39592 0.41285 0.41792 0.42445 Eigenvalues --- 0.42933 0.43257 0.45517 0.45826 0.46630 Eigenvalues --- 0.46753 0.46860 0.47007 0.47156 0.47676 Eigenvalues --- 0.47874 0.48156 0.48295 0.50160 0.52550 Eigenvalues --- 0.52600 0.53868 0.54511 0.56517 0.59458 Eigenvalues --- 0.63321 0.64393 1.26834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.63696791D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53242 0.18821 0.15096 0.11407 -0.03925 RFO-DIIS coefs: 3.00000 -0.96216 -0.67014 -0.42812 -0.88599 Iteration 1 RMS(Cart)= 0.00065689 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28114 0.00004 0.00020 -0.00019 0.00002 3.28116 R2 3.23905 -0.00003 -0.00001 -0.00003 -0.00004 3.23901 R3 2.55884 -0.00001 -0.00002 0.00000 -0.00001 2.55883 R4 2.53354 0.00005 -0.00001 0.00001 -0.00000 2.53353 R5 2.64617 0.00009 0.00002 0.00002 0.00003 2.64621 R6 1.84379 -0.00007 -0.00016 0.00017 0.00000 1.84379 R7 2.54770 -0.00001 0.00006 -0.00009 -0.00003 2.54766 R8 2.54345 0.00006 0.00002 0.00003 0.00005 2.54350 R9 2.72622 0.00013 0.00002 0.00008 0.00009 2.72631 R10 2.49558 -0.00001 -0.00003 0.00002 -0.00001 2.49557 R11 2.56455 0.00002 0.00001 0.00004 0.00004 2.56460 R12 2.49353 -0.00000 -0.00002 -0.00000 -0.00002 2.49351 R13 2.46315 0.00002 -0.00009 0.00012 0.00004 2.46319 R14 2.60273 0.00002 0.00001 -0.00000 0.00001 2.60273 R15 2.19589 0.00005 0.00000 0.00002 0.00003 2.19591 R16 2.04397 -0.00001 -0.00001 -0.00001 -0.00001 2.04396 R17 2.04330 -0.00002 -0.00000 -0.00002 -0.00003 2.04327 R18 2.93378 0.00009 0.00002 0.00009 0.00010 2.93388 R19 2.06291 -0.00001 -0.00000 -0.00005 -0.00005 2.06286 R20 2.06293 -0.00004 -0.00001 -0.00003 -0.00004 2.06289 R21 2.95558 0.00028 -0.00004 0.00026 0.00022 2.95580 R22 2.87892 0.00006 -0.00003 0.00013 0.00010 2.87901 R23 2.89670 0.00001 -0.00001 0.00000 -0.00001 2.89669 R24 2.84032 0.00008 -0.00002 0.00003 0.00000 2.84032 R25 2.06720 -0.00004 0.00003 -0.00010 -0.00007 2.06712 R26 2.06420 -0.00001 -0.00001 0.00001 0.00000 2.06420 R27 2.06569 -0.00001 0.00001 -0.00004 -0.00003 2.06566 R28 2.06505 -0.00001 -0.00000 0.00001 0.00000 2.06505 R29 2.59074 0.00000 0.00000 0.00002 0.00002 2.59076 R30 2.04181 0.00000 -0.00000 0.00001 0.00001 2.04182 R31 2.77594 0.00003 0.00001 0.00002 0.00002 2.77596 R32 2.70127 -0.00003 0.00001 -0.00008 -0.00008 2.70120 R33 2.64904 0.00004 -0.00002 0.00009 0.00007 2.64911 R34 2.64777 0.00005 -0.00001 0.00010 0.00009 2.64786 R35 2.61650 0.00001 0.00003 -0.00004 -0.00002 2.61648 R36 2.05085 -0.00001 0.00000 -0.00002 -0.00002 2.05083 R37 2.64849 0.00003 -0.00002 0.00010 0.00007 2.64856 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64655 0.00002 -0.00000 0.00005 0.00005 2.64660 R40 2.61858 -0.00000 0.00001 -0.00002 -0.00002 2.61856 R41 2.04991 0.00000 -0.00001 0.00001 0.00001 2.04992 R42 2.04895 -0.00001 -0.00000 -0.00001 -0.00001 2.04894 R43 2.63588 0.00002 0.00002 0.00000 0.00002 2.63590 R44 2.63773 0.00002 -0.00003 0.00004 0.00001 2.63775 R45 2.61967 -0.00000 -0.00002 0.00003 0.00001 2.61968 R46 2.04628 0.00000 -0.00000 0.00001 0.00001 2.04629 R47 2.61908 0.00001 0.00001 0.00002 0.00003 2.61911 R48 2.62816 -0.00002 -0.00001 -0.00002 -0.00003 2.62812 R49 2.04870 0.00001 0.00000 0.00001 0.00002 2.04871 R50 2.61687 0.00001 0.00002 -0.00000 0.00002 2.61689 R51 2.04937 -0.00000 -0.00000 -0.00000 -0.00001 2.04936 A1 1.56411 0.00002 -0.00006 0.00005 -0.00000 1.56411 A2 1.86019 0.00015 0.00007 0.00002 0.00009 1.86028 A3 1.91394 0.00001 -0.00001 0.00006 0.00005 1.91399 A4 2.10702 -0.00006 -0.00029 0.00019 -0.00010 2.10692 A5 2.26148 0.00005 0.00028 -0.00021 0.00006 2.26154 A6 1.78639 -0.00004 -0.00003 -0.00004 -0.00008 1.78631 A7 1.78429 -0.00005 -0.00002 -0.00005 -0.00007 1.78422 A8 1.96115 0.00000 -0.00003 -0.00004 -0.00007 1.96108 A9 2.01170 0.00007 0.00005 0.00005 0.00009 2.01180 A10 2.12104 -0.00004 -0.00001 -0.00006 -0.00007 2.12097 A11 2.15043 -0.00003 -0.00004 0.00001 -0.00003 2.15039 A12 1.92845 0.00001 0.00002 -0.00001 0.00001 1.92845 A13 2.14574 0.00001 0.00003 -0.00008 -0.00006 2.14568 A14 2.20897 -0.00002 -0.00003 0.00009 0.00005 2.20902 A15 1.96601 0.00004 -0.00006 0.00014 0.00008 1.96608 A16 1.90309 -0.00001 0.00014 -0.00003 0.00012 1.90321 A17 1.85549 -0.00002 -0.00018 0.00018 -0.00000 1.85549 A18 1.92710 0.00000 0.00006 -0.00004 0.00002 1.92712 A19 1.91294 -0.00002 0.00002 -0.00012 -0.00011 1.91283 A20 1.89684 -0.00000 0.00001 -0.00013 -0.00012 1.89672 A21 1.91971 -0.00005 0.00002 -0.00009 -0.00007 1.91964 A22 1.92625 0.00010 -0.00011 0.00005 -0.00006 1.92619 A23 1.87020 -0.00003 -0.00005 0.00009 0.00004 1.87024 A24 1.90911 0.00003 0.00005 -0.00001 0.00004 1.90915 A25 1.91276 0.00001 0.00007 -0.00009 -0.00002 1.91274 A26 1.92554 -0.00006 0.00002 0.00004 0.00006 1.92560 A27 1.94421 -0.00005 0.00001 -0.00006 -0.00006 1.94415 A28 1.92742 0.00023 0.00005 -0.00018 -0.00013 1.92729 A29 1.88490 -0.00006 0.00000 0.00017 0.00017 1.88507 A30 1.91124 -0.00010 -0.00000 0.00018 0.00017 1.91141 A31 1.90457 0.00003 -0.00001 -0.00003 -0.00004 1.90453 A32 1.89043 -0.00006 -0.00003 -0.00008 -0.00012 1.89031 A33 1.92133 0.00004 0.00003 0.00006 0.00009 1.92142 A34 1.92856 -0.00002 -0.00003 -0.00003 -0.00006 1.92850 A35 1.93028 -0.00001 -0.00002 -0.00003 -0.00005 1.93023 A36 1.89759 -0.00001 0.00001 -0.00000 0.00002 1.89760 A37 1.89466 -0.00001 0.00002 0.00002 0.00004 1.89469 A38 1.89058 0.00000 -0.00001 -0.00001 -0.00003 1.89055 A39 1.98196 -0.00003 0.00004 0.00001 0.00003 1.98199 A40 2.14049 -0.00014 -0.00038 0.00040 0.00000 2.14049 A41 2.16049 0.00017 0.00038 -0.00040 -0.00004 2.16045 A42 1.92762 -0.00001 0.00002 -0.00002 -0.00000 1.92761 A43 2.10804 -0.00000 0.00007 -0.00010 -0.00003 2.10801 A44 2.24724 0.00001 -0.00010 0.00012 0.00002 2.24726 A45 1.98985 0.00001 0.00005 0.00000 0.00004 1.98990 A46 2.08809 0.00001 0.00000 -0.00002 -0.00002 2.08807 A47 2.20513 -0.00002 -0.00004 0.00002 -0.00003 2.20510 A48 2.11583 -0.00000 0.00002 -0.00004 -0.00002 2.11581 A49 2.09275 -0.00000 -0.00002 0.00000 -0.00001 2.09273 A50 2.07461 0.00000 -0.00001 0.00004 0.00003 2.07464 A51 2.10879 -0.00001 0.00000 -0.00002 -0.00002 2.10877 A52 2.09751 0.00001 -0.00003 0.00009 0.00005 2.09756 A53 2.07671 -0.00001 0.00003 -0.00006 -0.00003 2.07668 A54 2.09107 -0.00001 0.00001 -0.00005 -0.00005 2.09103 A55 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0.00036 -1.10560 D62 0.98731 0.00000 0.00019 0.00007 0.00025 0.98757 D63 2.36385 -0.00001 0.00131 -0.00174 -0.00043 2.36342 D64 -0.80340 -0.00005 0.00084 -0.00131 -0.00047 -0.80387 D65 -1.77219 0.00002 0.00134 -0.00182 -0.00048 -1.77267 D66 1.34375 -0.00002 0.00087 -0.00139 -0.00052 1.34323 D67 0.30308 -0.00003 0.00129 -0.00180 -0.00050 0.30258 D68 -2.86417 -0.00008 0.00083 -0.00136 -0.00054 -2.86471 D69 -0.01322 0.00003 0.00043 -0.00010 0.00032 -0.01290 D70 -3.13811 0.00002 0.00028 -0.00013 0.00016 -3.13796 D71 3.10232 0.00000 0.00004 0.00004 0.00008 3.10240 D72 -0.02258 -0.00000 -0.00010 0.00001 -0.00009 -0.02266 D73 2.87059 0.00000 -0.00091 0.00116 0.00025 2.87083 D74 -0.27346 0.00000 -0.00090 0.00119 0.00029 -0.27317 D75 -0.28856 0.00001 -0.00076 0.00118 0.00042 -0.28813 D76 2.85058 0.00001 -0.00075 0.00122 0.00047 2.85104 D77 3.12767 0.00000 -0.00002 0.00006 0.00004 3.12770 D78 -0.03399 0.00000 -0.00007 0.00019 0.00012 -0.03387 D79 -0.01149 0.00000 -0.00003 0.00003 -0.00000 -0.01150 D80 3.11004 0.00000 -0.00008 0.00016 0.00008 3.11011 D81 -3.13076 -0.00000 0.00002 -0.00007 -0.00005 -3.13081 D82 0.00332 -0.00000 0.00004 -0.00012 -0.00007 0.00324 D83 0.00843 -0.00000 0.00003 -0.00004 -0.00001 0.00842 D84 -3.14067 -0.00000 0.00005 -0.00008 -0.00003 -3.14071 D85 0.00628 0.00000 0.00003 0.00002 0.00005 0.00633 D86 3.13820 0.00000 -0.00002 0.00005 0.00003 3.13822 D87 -3.11548 -0.00000 0.00008 -0.00011 -0.00003 -3.11552 D88 0.01643 -0.00000 0.00002 -0.00008 -0.00005 0.01638 D89 3.14062 -0.00001 -0.00007 -0.00005 -0.00011 3.14051 D90 0.00212 -0.00000 -0.00002 -0.00006 -0.00008 0.00204 D91 0.00865 -0.00000 -0.00001 -0.00008 -0.00009 0.00856 D92 -3.12985 -0.00000 0.00004 -0.00009 -0.00006 -3.12990 D93 3.13955 0.00001 0.00006 0.00004 0.00010 3.13965 D94 0.00095 0.00000 0.00004 0.00004 0.00008 0.00103 D95 -0.00514 0.00000 0.00001 0.00005 0.00006 -0.00508 D96 3.13944 0.00000 -0.00001 0.00005 0.00004 3.13949 D97 -0.00021 -0.00000 -0.00002 -0.00000 -0.00002 -0.00023 D98 -3.13424 -0.00000 -0.00004 0.00004 0.00000 -3.13424 D99 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13838 D100 0.00434 0.00000 -0.00002 0.00005 0.00002 0.00437 D101 -3.12456 -0.00000 0.00002 -0.00004 -0.00003 -3.12459 D102 0.01307 0.00000 -0.00006 0.00014 0.00008 0.01315 D103 -0.00055 0.00000 0.00008 0.00001 0.00008 -0.00047 D104 3.13708 0.00001 0.00000 0.00019 0.00019 3.13727 D105 -0.01480 0.00001 -0.00012 0.00034 0.00021 -0.01459 D106 3.12399 -0.00000 0.00000 -0.00001 -0.00001 3.12397 D107 -3.13836 0.00001 -0.00020 0.00029 0.00010 -3.13826 D108 0.00042 -0.00000 -0.00007 -0.00005 -0.00012 0.00030 D109 -3.14134 0.00000 -0.00003 0.00003 -0.00000 -3.14135 D110 0.00037 -0.00000 -0.00004 0.00003 -0.00002 0.00035 D111 0.00425 -0.00000 0.00004 -0.00015 -0.00011 0.00414 D112 -3.13722 -0.00000 0.00002 -0.00015 -0.00013 -3.13735 D113 -3.14150 -0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D114 -0.00067 -0.00000 -0.00001 -0.00002 -0.00003 -0.00070 D115 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 D116 3.14080 -0.00000 0.00000 -0.00002 -0.00001 3.14079 D117 -0.00011 -0.00000 0.00001 -0.00003 -0.00002 -0.00014 D118 -3.14071 -0.00000 0.00003 -0.00007 -0.00004 -3.14075 D119 -3.14093 -0.00000 0.00000 -0.00003 -0.00002 -3.14095 D120 0.00166 -0.00000 0.00003 -0.00007 -0.00004 0.00162 D121 3.13874 -0.00001 0.00015 -0.00028 -0.00013 3.13861 D122 -0.00009 0.00000 0.00003 0.00007 0.00010 0.00000 D123 -0.00382 -0.00001 0.00013 -0.00024 -0.00011 -0.00393 D124 3.14053 0.00001 0.00001 0.00011 0.00011 3.14064 Item Value Threshold Converged? Maximum Force 0.000277 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.003511 0.000006 NO RMS Displacement 0.000657 0.000004 NO Predicted change in Energy=-2.913103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964975 7.967741 6.684389 2 9 0 -2.016291 10.805060 2.800656 3 9 0 2.368575 9.392652 -0.052234 4 8 0 1.080020 8.428485 4.457048 5 7 0 1.115452 11.186783 5.101241 6 7 0 2.097330 10.913108 5.983606 7 7 0 2.730439 12.572084 4.582632 8 7 0 -0.486512 7.383324 6.487619 9 7 0 3.763203 4.224640 11.980190 10 6 0 3.039803 11.768600 5.631678 11 6 0 1.511177 12.172545 4.274629 12 6 0 -0.113328 10.430845 5.108173 13 6 0 -0.058700 9.192492 4.173352 14 6 0 -1.352178 8.335474 4.370773 15 6 0 -1.357097 7.110297 3.449589 16 6 0 -1.472325 7.888893 5.800893 17 6 0 -2.183534 7.275619 8.043854 18 6 0 -0.862520 7.035971 7.766267 19 6 0 2.981871 4.706058 11.267403 20 6 0 0.125993 6.447060 8.679454 21 6 0 -0.110534 6.377063 10.059428 22 6 0 0.819941 5.805431 10.910616 23 6 0 2.018084 5.295792 10.391876 24 6 0 2.269782 5.369148 9.016114 25 6 0 1.330028 5.940077 8.172896 26 6 0 0.056792 9.650512 2.724920 27 6 0 1.174204 9.304548 1.965095 28 6 0 1.283458 9.741041 0.653874 29 6 0 0.312246 10.523296 0.049109 30 6 0 -0.807169 10.876087 0.795178 31 6 0 -0.914060 10.438639 2.104710 32 1 0 3.983762 11.817897 6.157419 33 1 0 0.885863 12.563083 3.483700 34 1 0 0.923907 8.006858 5.322980 35 1 0 -2.214566 8.965345 4.133895 36 1 0 -2.733245 7.065523 8.950011 37 1 0 -1.022820 6.789508 10.478232 38 1 0 0.630907 5.757861 11.977653 39 1 0 3.198272 4.976182 8.615852 40 1 0 1.520015 5.991645 7.106663 41 1 0 1.953391 8.697507 2.408867 42 1 0 0.433349 10.846194 -0.978711 43 1 0 -1.599488 11.485598 0.374685 44 1 0 -0.937186 11.087561 4.822496 45 1 0 -0.267137 10.105175 6.138680 46 1 0 -0.468759 6.501041 3.630824 47 1 0 -2.244896 6.498843 3.630715 48 1 0 -1.359902 7.417826 2.400978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902424 0.000000 3 F 8.709720 5.418572 0.000000 4 O 4.640616 4.240152 4.787861 0.000000 5 N 5.433091 3.904641 5.598886 2.832746 0.000000 6 N 5.898578 5.202377 6.230307 3.088471 1.348165 7 N 7.619390 5.369288 5.632204 4.461958 2.190022 8 N 2.554025 5.257585 7.413407 2.769405 4.353691 9 N 9.344769 12.687330 13.169380 9.026043 10.139130 10 C 7.184156 5.874281 6.196977 4.046835 2.079183 11 C 6.597216 4.060251 5.213893 3.773216 1.345961 12 C 4.084511 3.014289 5.819578 2.420225 1.442703 13 C 4.031347 2.883892 4.877223 1.400312 2.493353 14 C 2.844145 3.000862 5.875765 2.435504 3.840930 15 C 3.712736 3.808796 5.599334 2.948242 5.045710 16 C 1.736314 4.219165 7.160510 2.934543 4.249962 17 C 1.714010 6.322662 9.526288 4.984482 5.902498 18 C 2.541451 6.339914 8.781963 4.082093 5.314506 19 C 8.185815 11.570015 12.266804 7.990897 9.138099 20 C 3.980810 7.625079 9.484095 4.760770 6.020599 21 C 4.697764 8.713716 10.839072 6.083783 7.015702 22 C 6.071423 9.940421 11.638320 6.971125 7.924337 23 C 6.761335 10.210526 11.224372 6.776128 7.969274 24 C 6.292242 9.303305 9.921355 5.617843 7.106587 25 C 4.977361 7.982911 8.980624 4.479085 6.083504 26 C 5.257394 2.374108 3.622626 2.353851 3.021224 27 C 6.418068 3.623391 2.346039 2.643140 3.658097 28 C 7.586889 4.077886 1.340687 4.028439 4.679473 29 C 7.829302 3.615589 2.348855 4.940409 5.158429 30 C 6.913567 2.342854 3.606111 4.791820 4.726011 31 C 5.593304 1.354075 4.064750 3.681110 3.695652 32 H 7.961555 6.949413 6.859332 4.776096 3.121061 33 H 6.796362 3.461168 4.975228 4.252059 2.136201 34 H 4.120481 4.778788 5.735888 0.975694 3.193396 35 H 2.839603 2.280656 6.221853 3.353647 4.118199 36 H 2.449641 7.232754 10.605871 6.048584 6.827172 37 H 4.421929 8.721057 11.365238 6.585047 7.267756 38 H 6.769977 10.802738 12.686582 7.993337 8.774566 39 H 7.117977 9.745973 9.763673 5.805259 7.433854 40 H 4.919187 7.363160 7.970991 3.626602 5.583443 41 H 6.557665 4.511503 2.590873 2.242810 3.761318 42 H 8.863250 4.504003 2.591572 5.984228 6.127568 43 H 7.352023 2.553858 4.506463 5.761198 5.458986 44 H 4.160751 2.309136 6.128929 3.357583 2.073854 45 H 3.484933 3.832987 6.766246 2.730203 2.039046 46 H 4.207916 4.648507 5.475107 2.606991 5.160235 47 H 3.464260 4.391442 6.574371 3.932100 5.952408 48 H 4.607197 3.473319 4.880546 3.346950 5.255838 6 7 8 9 10 6 N 0.000000 7 N 2.261804 0.000000 8 N 4.403367 6.395387 0.000000 9 N 9.136179 11.201352 7.629266 0.000000 10 C 1.320597 1.357125 5.691939 9.886266 0.000000 11 C 2.202353 1.319507 5.641340 11.296746 2.083615 12 C 2.426102 3.598348 3.365935 10.038381 3.464951 13 C 3.299395 4.400960 2.968492 10.011654 4.285297 14 C 4.598318 5.887402 2.477298 10.048348 5.715394 15 C 5.728497 6.915407 3.172080 10.359326 6.767128 16 C 4.682061 6.409342 1.303465 8.889388 5.953155 17 C 5.983456 8.011225 2.305071 7.756732 7.299913 18 C 5.193341 7.327580 1.377307 6.859887 6.494796 19 C 8.199292 10.325877 6.484116 1.162028 9.035721 20 C 5.576680 7.815562 2.460873 5.391039 6.789552 21 C 6.485576 8.743267 3.729845 4.829916 7.654951 22 C 7.210792 9.459438 4.874368 3.507945 8.267670 23 C 7.140964 9.338050 5.086650 2.591438 8.099422 24 C 6.321498 8.470552 4.248217 3.510834 7.280132 25 C 5.487511 7.670375 2.867566 4.833069 6.584284 26 C 4.046848 4.374365 4.426424 11.350665 4.672675 27 C 4.425840 4.466560 5.186743 11.524344 4.795398 28 C 5.517442 5.054078 6.536375 12.839986 5.654580 29 C 6.209406 5.531548 7.207763 13.925978 6.336830 30 C 5.946198 5.453062 6.686262 13.792554 6.243997 31 C 4.933501 4.896331 5.359818 12.570429 5.462722 32 H 2.099400 2.149319 6.305380 9.571356 1.081616 33 H 3.231037 2.147136 6.143032 12.247410 3.143958 34 H 3.203067 4.965175 1.932475 8.166102 4.327009 35 H 5.080123 6.137019 3.320991 10.944055 6.140845 36 H 6.851126 8.902137 3.348459 7.710800 8.152199 37 H 6.851356 9.071011 4.070041 5.633865 8.048935 38 H 8.040869 10.272683 5.833629 3.487413 9.066596 39 H 6.586948 8.612982 4.888900 3.493241 7.420738 40 H 5.080880 7.151086 2.519153 5.648492 6.152930 41 H 4.208131 4.510145 4.931169 10.718777 4.582403 42 H 7.158713 6.259701 8.281528 14.928698 7.165310 43 H 6.741973 6.134781 7.445491 14.702643 7.017057 44 H 3.253752 3.963939 4.086210 10.973875 4.115220 45 H 2.503499 4.182390 2.752881 9.216700 3.736293 46 H 5.620207 6.928086 2.989986 9.633453 6.637816 47 H 6.623953 7.908499 3.469312 10.534846 7.726722 48 H 6.083147 6.932307 4.179071 11.322718 6.980262 11 12 13 14 15 11 C 0.000000 12 C 2.523357 0.000000 13 C 3.369790 1.552544 0.000000 14 C 4.788648 2.543439 1.564142 0.000000 15 C 5.876567 3.914575 2.558359 1.532861 0.000000 16 C 5.438790 2.964498 2.519245 1.503035 2.479541 17 C 7.199849 4.781153 4.813534 3.912285 4.670931 18 C 6.649087 4.376291 4.266819 3.668494 4.345554 19 C 10.334904 8.960444 8.927414 8.917407 9.258792 20 C 7.355433 5.355546 5.279817 4.931109 5.476398 21 C 8.347542 6.399069 6.524969 6.143114 6.766205 22 C 9.222487 7.478890 7.591767 7.340897 7.880932 23 C 9.217776 7.670020 7.626751 7.540027 7.929667 24 C 8.327267 6.824368 6.594856 6.595216 6.868191 25 C 7.353431 5.625193 5.338831 5.233382 5.558748 26 C 3.298103 2.513514 1.523508 2.534434 2.996151 27 C 3.697689 3.578438 2.531602 3.620635 3.664143 28 C 4.367371 4.718858 3.806444 4.768389 4.659331 29 C 4.691745 5.077773 4.349485 5.121879 5.098875 30 C 4.377454 4.391079 3.847955 4.420026 4.639989 31 C 3.687377 3.108379 2.561992 3.122546 3.617021 32 H 3.127995 4.450953 5.212560 6.617524 7.616995 33 H 1.081252 2.860723 3.567731 4.865018 5.896177 34 H 4.335535 2.645318 1.921689 2.489025 3.084865 35 H 4.918037 2.740822 2.168158 1.093875 2.155165 36 H 8.121329 5.740128 5.873130 4.948691 5.670135 37 H 8.595517 6.551645 6.815818 6.308688 7.043896 38 H 10.062784 8.341488 8.554494 8.272928 8.860537 39 H 8.572056 7.281748 6.936926 7.071925 7.210832 40 H 6.798824 5.135004 4.619748 4.607398 4.785744 41 H 3.968943 3.816024 2.721567 3.860949 3.815975 42 H 5.524355 6.125482 5.433286 6.173233 6.064031 43 H 5.035642 5.072187 4.697046 5.094425 5.353228 44 H 2.733465 1.091618 2.187331 2.819620 4.228455 45 H 3.303196 1.091633 2.176913 2.726656 4.169954 46 H 6.041571 4.213342 2.776039 2.166356 1.092329 47 H 6.834735 4.710318 3.511360 2.172060 1.093101 48 H 5.861827 4.238057 2.825575 2.173069 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.431624 0.000000 18 C 2.227562 1.370972 0.000000 19 C 7.736474 6.608731 5.697876 0.000000 20 C 3.594387 2.534643 1.468975 4.229019 0.000000 21 C 4.719664 3.027750 2.501646 3.716777 1.401846 22 C 5.975330 4.404616 3.772511 2.451501 2.423083 23 C 6.323310 5.204471 4.268480 1.429412 2.799609 24 C 5.539867 4.940844 3.761879 2.452562 2.423027 25 C 4.156617 3.761043 2.484673 3.718516 1.401190 26 C 3.860455 6.241013 5.752924 10.294549 6.761906 27 C 4.870477 7.234796 6.553494 10.533124 7.372015 28 C 6.125079 8.527024 7.906248 11.869400 8.752141 29 C 6.573263 8.982887 8.549622 12.915776 9.546374 30 C 5.867107 8.209815 7.958997 12.731598 9.091144 31 C 4.524891 6.847605 6.605606 11.488939 7.761552 32 H 6.732984 7.888376 6.995832 8.814418 7.077354 33 H 5.725249 7.627154 7.207371 11.256648 8.060956 34 H 2.446271 4.194527 3.178615 7.103989 3.786233 35 H 2.118620 4.259567 4.329507 9.799562 5.699306 36 H 3.490673 1.080482 2.213986 6.603025 2.937846 37 H 4.825785 2.740394 2.727856 4.582696 2.161630 38 H 6.864200 5.069462 4.647544 2.671662 3.407058 39 H 6.182423 5.880343 4.631907 2.674046 3.406820 40 H 3.776067 4.030284 2.683685 4.593638 2.150435 41 H 4.888275 7.133652 6.276288 9.770522 6.908268 42 H 7.638080 10.050063 9.626615 13.934258 10.617298 43 H 6.511236 8.768192 8.658972 13.623594 9.865767 44 H 3.387493 5.144068 5.008667 9.880254 6.127049 45 H 2.545286 3.912628 3.524703 8.124673 4.471229 46 H 2.764503 4.797422 4.188446 8.570073 5.083828 47 H 2.690498 4.481399 4.393433 9.426143 5.577953 48 H 3.434234 5.704440 5.401807 10.238074 6.524533 21 22 23 24 25 21 C 0.000000 22 C 1.384582 0.000000 23 C 2.410536 1.401560 0.000000 24 C 2.787526 2.425184 1.400519 0.000000 25 C 2.413541 2.788087 2.410891 1.385682 0.000000 26 C 8.033585 9.075939 9.032855 7.925057 6.713337 27 C 8.702813 9.612058 9.369786 8.148898 7.062629 28 C 10.085832 10.995664 10.729799 9.487536 8.425270 29 C 10.843269 11.852778 11.713646 10.526365 9.382840 30 C 10.322444 11.431585 11.455058 10.362326 9.130308 31 C 8.967698 10.100365 10.184472 9.143528 7.880094 32 H 7.848032 8.291706 8.020746 7.259217 6.756716 33 H 9.082943 10.041379 10.090507 9.180171 8.127118 34 H 5.114709 6.006560 5.851565 4.733723 3.543803 35 H 6.799860 8.069525 8.399004 7.541755 6.166840 36 H 2.929744 4.249346 5.271247 5.283212 4.287275 37 H 1.085252 2.133338 3.389062 3.872523 3.401764 38 H 2.147727 1.084696 2.156956 3.407010 3.872745 39 H 3.872284 3.407353 2.156213 1.084770 2.148404 40 H 3.395005 3.872317 3.394835 2.143748 1.084254 41 H 8.256836 9.051439 8.677804 7.404984 6.419971 42 H 11.920968 12.919553 12.751807 11.544135 10.422376 43 H 11.050266 12.211625 12.318467 11.271935 10.007345 44 H 7.092081 8.249461 8.561320 7.782758 6.546910 45 H 5.412542 6.514669 6.814842 6.094713 4.902755 46 H 6.439771 7.425631 7.304028 6.146717 4.917391 47 H 6.774857 7.929124 8.082921 7.117657 5.807211 48 H 7.829174 8.931151 8.931307 7.818677 6.537163 26 27 28 29 30 26 C 0.000000 27 C 1.394860 0.000000 28 C 2.408762 1.386277 0.000000 29 C 2.826123 2.428852 1.385972 0.000000 30 C 2.443843 2.786446 2.383069 1.390744 0.000000 31 C 1.395836 2.380442 2.724088 2.395096 1.384796 32 H 5.648071 5.637918 6.472556 7.243444 7.252148 33 H 3.121886 3.606570 4.016207 4.035614 3.597285 34 H 3.194276 3.608606 4.993718 5.875398 5.632947 35 H 2.759299 4.037638 4.994840 5.049502 4.096186 36 H 7.295083 8.310863 9.597822 10.022837 9.204970 37 H 8.334552 9.144717 10.514204 11.157517 10.512287 38 H 10.054621 10.636046 12.021627 12.849166 12.381924 39 H 8.149929 8.189271 9.474359 10.606069 10.583732 40 H 5.893047 6.126225 7.466754 8.473702 8.313146 41 H 2.145972 1.082850 2.148900 3.405190 3.869224 42 H 3.910030 3.404634 2.146947 1.084133 2.164824 43 H 3.410925 3.870369 3.381243 2.164891 1.084476 44 H 2.730005 3.975154 4.911393 4.966356 4.034962 45 H 3.459105 4.487458 5.711395 6.131344 5.425768 46 H 3.319041 3.651525 4.736042 5.442168 5.224600 47 H 4.006401 4.726153 5.641162 5.963480 5.409954 48 H 2.663991 3.189265 3.929002 4.239259 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.505034 0.000000 33 H 3.107185 4.159454 0.000000 34 H 4.432713 4.958127 4.913612 0.000000 35 H 2.824802 7.116950 4.793655 3.490362 0.000000 36 H 7.845093 8.689178 8.555797 5.236050 5.203203 37 H 9.134762 8.307827 9.268264 5.643431 6.812132 38 H 11.035018 9.046590 10.886840 7.030541 8.939195 39 H 9.441646 7.312315 9.447078 5.020034 8.080852 40 H 7.121798 6.396587 7.530724 2.756439 5.623818 41 H 3.368431 5.283076 4.151814 3.166842 4.518775 42 H 3.389557 8.029570 4.802665 6.929198 6.057045 43 H 2.135163 8.045068 4.123580 6.553989 4.567457 44 H 2.794279 5.150839 2.700564 3.633852 2.570928 45 H 4.099101 4.583002 3.797320 2.546936 3.018419 46 H 4.246410 7.380894 6.213292 2.659022 3.061653 47 H 4.429651 8.571625 6.826292 3.896047 2.517488 48 H 3.067876 7.875673 5.717466 3.755108 2.475534 36 37 38 39 40 36 H 0.000000 37 H 2.310238 0.000000 38 H 4.711063 2.459140 0.000000 39 H 6.297611 4.957240 4.301638 0.000000 40 H 4.758294 4.297682 4.956986 2.474947 0.000000 41 H 8.210633 8.809821 10.097136 7.343341 5.438639 42 H 11.086041 12.240862 13.921118 11.582637 9.493196 43 H 9.713840 11.156500 13.130518 11.545901 9.232245 44 H 6.036472 7.104080 9.058747 8.297019 6.101116 45 H 4.819207 5.513295 7.334795 6.667233 4.588248 46 H 5.808639 6.875841 8.451694 6.373603 4.036850 47 H 5.371640 6.961785 8.859496 7.536456 5.149176 48 H 6.700747 8.108664 9.921265 8.084753 5.698366 41 42 43 44 45 41 H 0.000000 42 H 4.289880 0.000000 43 H 4.953211 2.524470 0.000000 44 H 4.460202 5.965788 4.514432 0.000000 45 H 4.563308 7.190066 6.074897 1.773807 0.000000 46 H 3.490624 6.398591 6.060264 4.761898 4.395426 47 H 4.894144 6.878901 5.990494 4.918006 4.817369 48 H 3.551839 5.137292 4.550829 4.416944 4.731426 46 47 48 46 H 0.000000 47 H 1.776138 0.000000 48 H 1.774021 1.772003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310104 0.0725119 0.0656043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4527161618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000227 0.000072 -0.000062 Rot= 1.000000 -0.000003 -0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3611 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2868 33. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190343 A.U. after 7 cycles NFock= 7 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 -0.000021230 -0.000020283 -0.000002041 2 9 0.000002628 0.000010798 -0.000014565 3 9 0.000040859 -0.000012052 -0.000021714 4 8 0.000020113 0.000000506 0.000017387 5 7 0.000018365 0.000060701 -0.000009905 6 7 0.000022808 -0.000015690 0.000030494 7 7 0.000038758 0.000034525 -0.000009720 8 7 -0.000092082 -0.000085073 0.000036889 9 7 0.000032321 0.000019475 0.000011485 10 6 -0.000036086 -0.000012071 -0.000010597 11 6 -0.000007882 -0.000009399 -0.000007983 12 6 -0.000027908 -0.000020355 0.000020991 13 6 0.000003477 0.000032417 -0.000042171 14 6 -0.000038580 -0.000036023 0.000033047 15 6 0.000002951 0.000001836 -0.000000915 16 6 0.000030932 -0.000000458 0.000004767 17 6 -0.000007596 0.000021756 0.000003416 18 6 -0.000003354 -0.000008714 -0.000010941 19 6 -0.000050626 -0.000043821 -0.000010042 20 6 -0.000003453 -0.000002077 0.000002145 21 6 -0.000008579 0.000000503 -0.000008604 22 6 0.000019014 -0.000008544 0.000019539 23 6 0.000006551 0.000027415 -0.000004354 24 6 0.000019161 -0.000005689 0.000006925 25 6 -0.000004860 -0.000000917 -0.000005635 26 6 -0.000018833 0.000018410 0.000001437 27 6 0.000000453 0.000005789 -0.000004382 28 6 -0.000034041 0.000012596 0.000034384 29 6 -0.000004770 -0.000000008 -0.000004850 30 6 0.000001676 0.000000579 -0.000004187 31 6 0.000006098 -0.000020931 0.000011688 32 1 -0.000003835 0.000001342 -0.000000688 33 1 0.000010446 0.000010373 0.000006669 34 1 0.000097007 0.000045068 -0.000047838 35 1 -0.000000901 -0.000020245 -0.000000791 36 1 0.000000052 0.000002874 -0.000001616 37 1 0.000001474 -0.000007202 0.000000714 38 1 -0.000001604 0.000000579 -0.000004356 39 1 -0.000003953 0.000002954 0.000000230 40 1 -0.000005022 0.000000557 0.000007543 41 1 0.000004932 -0.000002173 -0.000007522 42 1 0.000000376 0.000002147 -0.000000384 43 1 0.000003220 -0.000000312 0.000001492 44 1 0.000005326 0.000011589 0.000004417 45 1 0.000008115 0.000015628 -0.000019628 46 1 -0.000015340 -0.000008994 -0.000009188 47 1 -0.000005436 0.000002563 0.000002401 48 1 -0.000001142 -0.000001949 0.000006557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097007 RMS 0.000022080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245755 RMS 0.000038733 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= -2.57D-07 DEPred=-2.91D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 3.77D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00305 0.00331 0.00766 0.00938 Eigenvalues --- 0.01084 0.01168 0.01302 0.01559 0.01646 Eigenvalues --- 0.01801 0.01826 0.02046 0.02077 0.02078 Eigenvalues --- 0.02139 0.02148 0.02160 0.02183 0.02183 Eigenvalues --- 0.02186 0.02210 0.02213 0.02219 0.02223 Eigenvalues --- 0.02236 0.02244 0.02252 0.02264 0.02269 Eigenvalues --- 0.02339 0.02391 0.02492 0.02515 0.02650 Eigenvalues --- 0.03080 0.04115 0.04496 0.04967 0.05207 Eigenvalues --- 0.05512 0.05596 0.05637 0.05797 0.05962 Eigenvalues --- 0.07036 0.07834 0.08286 0.09613 0.12704 Eigenvalues --- 0.14294 0.15714 0.15934 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16064 0.16229 0.17011 Eigenvalues --- 0.18854 0.19372 0.20328 0.22028 0.22153 Eigenvalues --- 0.22351 0.22863 0.23324 0.23516 0.23712 Eigenvalues --- 0.23829 0.23931 0.24605 0.24895 0.24988 Eigenvalues --- 0.24998 0.25011 0.25126 0.25263 0.25813 Eigenvalues --- 0.26996 0.27630 0.29170 0.29484 0.30408 Eigenvalues --- 0.30912 0.32219 0.33452 0.34422 0.34462 Eigenvalues --- 0.34517 0.34589 0.34649 0.34795 0.35325 Eigenvalues --- 0.35418 0.35434 0.35457 0.35483 0.35493 Eigenvalues --- 0.35644 0.35812 0.35863 0.35908 0.36028 Eigenvalues --- 0.38356 0.39237 0.40960 0.41723 0.42444 Eigenvalues --- 0.43000 0.43378 0.45516 0.45698 0.45873 Eigenvalues --- 0.46734 0.46892 0.47018 0.47553 0.47663 Eigenvalues --- 0.47754 0.48109 0.48833 0.50338 0.52320 Eigenvalues --- 0.52930 0.53999 0.54367 0.56743 0.59418 Eigenvalues --- 0.63345 0.63889 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.35983373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25897 0.58790 0.01704 -0.55900 -0.78128 RFO-DIIS coefs: 0.20201 0.39223 -0.00586 -0.03625 -0.07576 Iteration 1 RMS(Cart)= 0.00487454 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28116 0.00003 -0.00002 0.00009 0.00006 3.28122 R2 3.23901 -0.00002 0.00005 -0.00014 -0.00009 3.23892 R3 2.55883 -0.00001 0.00009 -0.00007 0.00002 2.55885 R4 2.53353 0.00005 -0.00029 0.00034 0.00005 2.53358 R5 2.64621 0.00006 -0.00041 0.00057 0.00016 2.64637 R6 1.84379 -0.00008 0.00004 -0.00025 -0.00021 1.84358 R7 2.54766 0.00002 -0.00008 0.00012 0.00005 2.54771 R8 2.54350 0.00003 0.00018 -0.00012 0.00006 2.54356 R9 2.72631 0.00008 -0.00017 0.00030 0.00013 2.72644 R10 2.49557 -0.00001 0.00000 -0.00000 0.00000 2.49557 R11 2.56460 0.00001 0.00004 -0.00005 -0.00001 2.56458 R12 2.49351 0.00002 -0.00017 0.00022 0.00005 2.49356 R13 2.46319 0.00000 0.00013 -0.00017 -0.00004 2.46315 R14 2.60273 0.00002 0.00009 -0.00015 -0.00006 2.60268 R15 2.19591 0.00002 0.00001 0.00000 0.00001 2.19592 R16 2.04396 -0.00000 -0.00000 0.00001 0.00000 2.04396 R17 2.04327 -0.00001 -0.00001 0.00001 -0.00001 2.04326 R18 2.93388 0.00006 0.00026 -0.00015 0.00011 2.93399 R19 2.06286 0.00000 -0.00003 0.00003 0.00000 2.06286 R20 2.06289 -0.00002 -0.00008 0.00009 0.00001 2.06290 R21 2.95580 0.00022 0.00056 -0.00010 0.00046 2.95626 R22 2.87901 0.00001 -0.00002 0.00028 0.00026 2.87927 R23 2.89669 0.00000 -0.00004 0.00006 0.00002 2.89670 R24 2.84032 0.00009 0.00039 -0.00048 -0.00009 2.84024 R25 2.06712 -0.00001 -0.00010 0.00009 -0.00001 2.06711 R26 2.06420 -0.00001 -0.00001 -0.00000 -0.00001 2.06419 R27 2.06566 0.00000 -0.00008 0.00009 0.00002 2.06568 R28 2.06505 -0.00001 0.00007 -0.00012 -0.00005 2.06501 R29 2.59076 -0.00001 -0.00007 0.00014 0.00007 2.59083 R30 2.04182 -0.00000 0.00002 -0.00003 -0.00001 2.04181 R31 2.77596 0.00002 0.00001 0.00001 0.00002 2.77598 R32 2.70120 -0.00000 -0.00013 0.00015 0.00002 2.70122 R33 2.64911 0.00001 0.00013 -0.00014 -0.00001 2.64909 R34 2.64786 -0.00000 0.00021 -0.00026 -0.00006 2.64781 R35 2.61648 0.00002 -0.00015 0.00019 0.00005 2.61653 R36 2.05083 -0.00000 -0.00001 0.00000 -0.00001 2.05082 R37 2.64856 -0.00001 0.00020 -0.00024 -0.00004 2.64852 R38 2.04978 -0.00000 0.00004 -0.00005 -0.00001 2.04977 R39 2.64660 -0.00000 0.00008 -0.00010 -0.00002 2.64658 R40 2.61856 0.00001 -0.00012 0.00017 0.00004 2.61860 R41 2.04992 -0.00000 0.00006 -0.00008 -0.00002 2.04990 R42 2.04894 -0.00001 -0.00000 -0.00002 -0.00002 2.04892 R43 2.63590 0.00001 -0.00002 0.00007 0.00005 2.63595 R44 2.63775 -0.00000 -0.00003 0.00006 0.00003 2.63778 R45 2.61968 -0.00001 0.00010 -0.00012 -0.00001 2.61967 R46 2.04629 0.00000 0.00003 -0.00005 -0.00001 2.04627 R47 2.61911 -0.00000 0.00011 -0.00014 -0.00003 2.61908 R48 2.62812 -0.00000 -0.00005 0.00003 -0.00001 2.62811 R49 2.04871 0.00000 0.00003 -0.00003 0.00000 2.04871 R50 2.61689 0.00001 -0.00002 0.00003 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00001 -0.00001 2.04935 A1 1.56411 0.00003 0.00030 -0.00037 -0.00008 1.56403 A2 1.86028 0.00013 -0.00076 0.00208 0.00132 1.86160 A3 1.91399 -0.00001 -0.00007 -0.00002 -0.00009 1.91390 A4 2.10692 -0.00002 -0.00000 0.00004 0.00004 2.10696 A5 2.26154 0.00003 0.00010 -0.00005 0.00006 2.26160 A6 1.78631 -0.00001 0.00015 -0.00005 0.00009 1.78641 A7 1.78422 -0.00002 0.00016 -0.00014 0.00002 1.78424 A8 1.96108 0.00003 0.00021 -0.00033 -0.00012 1.96096 A9 2.01180 0.00003 -0.00018 0.00013 -0.00005 2.01175 A10 2.12097 -0.00001 0.00006 -0.00003 0.00003 2.12100 A11 2.15039 -0.00002 0.00012 -0.00011 0.00001 2.15041 A12 1.92845 0.00001 -0.00006 0.00008 0.00002 1.92848 A13 2.14568 0.00001 -0.00019 0.00024 0.00005 2.14573 A14 2.20902 -0.00002 0.00025 -0.00032 -0.00007 2.20895 A15 1.96608 0.00002 -0.00000 0.00001 0.00001 1.96609 A16 1.90321 -0.00002 0.00031 -0.00046 -0.00015 1.90306 A17 1.85549 -0.00001 0.00014 -0.00007 0.00008 1.85556 A18 1.92712 0.00001 -0.00026 0.00028 0.00002 1.92714 A19 1.91283 0.00000 0.00003 0.00002 0.00005 1.91289 A20 1.89672 0.00000 -0.00022 0.00022 -0.00000 1.89672 A21 1.91964 -0.00004 0.00053 -0.00081 -0.00028 1.91935 A22 1.92619 0.00010 0.00025 0.00027 0.00052 1.92672 A23 1.87024 -0.00004 -0.00040 0.00031 -0.00010 1.87015 A24 1.90915 0.00003 0.00032 -0.00015 0.00016 1.90931 A25 1.91274 0.00001 -0.00050 0.00035 -0.00015 1.91260 A26 1.92560 -0.00007 -0.00021 0.00004 -0.00017 1.92543 A27 1.94415 -0.00004 -0.00051 0.00083 0.00032 1.94446 A28 1.92729 0.00025 0.00048 0.00049 0.00097 1.92827 A29 1.88507 -0.00008 0.00004 -0.00051 -0.00047 1.88460 A30 1.91141 -0.00012 0.00056 -0.00085 -0.00030 1.91112 A31 1.90453 0.00004 -0.00026 0.00003 -0.00022 1.90430 A32 1.89031 -0.00005 -0.00033 -0.00000 -0.00034 1.88998 A33 1.92142 0.00003 -0.00026 0.00049 0.00023 1.92165 A34 1.92850 -0.00001 0.00012 -0.00025 -0.00013 1.92837 A35 1.93023 -0.00000 -0.00002 0.00003 0.00000 1.93023 A36 1.89760 -0.00001 0.00014 -0.00023 -0.00009 1.89752 A37 1.89469 -0.00001 -0.00002 0.00002 0.00000 1.89469 A38 1.89055 0.00000 0.00005 -0.00007 -0.00002 1.89053 A39 1.98199 -0.00004 -0.00036 0.00048 0.00012 1.98211 A40 2.14049 -0.00014 0.00021 -0.00053 -0.00031 2.14018 A41 2.16045 0.00019 0.00014 0.00002 0.00016 2.16061 A42 1.92761 -0.00001 -0.00020 0.00023 0.00003 1.92764 A43 2.10801 0.00000 0.00014 -0.00022 -0.00008 2.10793 A44 2.24726 0.00001 0.00006 -0.00002 0.00004 2.24731 A45 1.98990 -0.00000 0.00005 0.00001 0.00006 1.98996 A46 2.08807 0.00001 -0.00002 -0.00002 -0.00004 2.08803 A47 2.20510 -0.00001 -0.00003 0.00002 -0.00001 2.20509 A48 2.11581 0.00001 -0.00004 0.00012 0.00008 2.11589 A49 2.09273 0.00000 -0.00004 0.00001 -0.00003 2.09271 A50 2.07464 -0.00001 0.00007 -0.00013 -0.00005 2.07459 A51 2.10877 0.00000 -0.00005 0.00008 0.00003 2.10880 A52 2.09756 0.00000 0.00009 -0.00010 -0.00001 2.09755 A53 2.07668 -0.00001 -0.00004 0.00002 -0.00002 2.07666 A54 2.09103 -0.00000 -0.00003 0.00005 0.00001 2.09104 A55 2.10104 -0.00000 -0.00003 0.00004 0.00002 2.10105 A56 2.09108 0.00000 0.00006 -0.00009 -0.00003 2.09105 A57 2.09407 -0.00000 -0.00006 0.00007 0.00001 2.09408 A58 2.09684 0.00000 -0.00004 0.00007 0.00004 2.09687 A59 2.09227 0.00000 0.00010 -0.00014 -0.00005 2.09223 A60 2.09147 -0.00000 -0.00005 0.00008 0.00003 2.09150 A61 2.09130 0.00000 0.00007 -0.00010 -0.00003 2.09126 A62 2.10042 -0.00000 -0.00001 0.00002 0.00000 2.10042 A63 2.10813 0.00001 -0.00003 0.00006 0.00002 2.10816 A64 2.08159 -0.00001 0.00009 -0.00018 -0.00010 2.08149 A65 2.09344 0.00000 -0.00005 0.00013 0.00007 2.09351 A66 2.09908 -0.00003 0.00002 -0.00011 -0.00009 2.09899 A67 2.14058 0.00004 -0.00006 0.00025 0.00020 2.14078 A68 2.04338 -0.00001 0.00004 -0.00015 -0.00011 2.04327 A69 2.09472 0.00001 0.00002 0.00006 0.00008 2.09480 A70 2.08546 0.00000 -0.00022 0.00024 0.00002 2.08549 A71 2.10300 -0.00001 0.00020 -0.00030 -0.00010 2.10290 A72 2.07160 -0.00000 0.00013 -0.00013 -0.00000 2.07160 A73 2.07604 0.00000 0.00004 -0.00004 0.00000 2.07604 A74 2.13555 0.00000 -0.00017 0.00017 -0.00000 2.13555 A75 2.06363 -0.00001 0.00017 -0.00021 -0.00004 2.06359 A76 2.09845 0.00000 -0.00020 0.00021 0.00001 2.09846 A77 2.12110 0.00000 0.00003 -0.00000 0.00003 2.12113 A78 2.08208 0.00001 -0.00010 0.00014 0.00004 2.08212 A79 2.12073 -0.00000 0.00008 -0.00010 -0.00002 2.12071 A80 2.08038 -0.00000 0.00001 -0.00004 -0.00003 2.08035 A81 2.08357 0.00002 -0.00007 0.00019 0.00012 2.08369 A82 2.05260 -0.00002 0.00003 -0.00017 -0.00014 2.05246 A83 2.14701 -0.00000 0.00004 -0.00002 0.00002 2.14704 A84 3.14010 0.00002 -0.00028 0.00089 0.00061 3.14071 A85 3.14437 -0.00006 -0.00053 -0.00046 -0.00100 3.14337 D1 -0.00019 0.00002 0.00028 0.00087 0.00115 0.00096 D2 3.11810 -0.00001 -0.00000 -0.00014 -0.00015 3.11796 D3 0.00731 -0.00002 0.00004 -0.00125 -0.00121 0.00610 D4 -3.11041 -0.00001 0.00015 -0.00069 -0.00053 -3.11095 D5 1.23956 0.00000 -0.00022 -0.00048 -0.00069 1.23887 D6 -0.86846 -0.00007 -0.00112 0.00007 -0.00105 -0.86951 D7 -2.96564 -0.00003 -0.00076 -0.00032 -0.00108 -2.96673 D8 0.00352 -0.00000 -0.00013 -0.00006 -0.00019 0.00333 D9 3.10772 -0.00000 0.00062 -0.00065 -0.00003 3.10769 D10 -0.00500 -0.00000 0.00013 -0.00010 0.00004 -0.00497 D11 -3.13864 0.00000 -0.00016 0.00013 -0.00002 -3.13866 D12 -3.10489 0.00000 -0.00069 0.00056 -0.00014 -3.10503 D13 0.04466 0.00001 -0.00098 0.00079 -0.00020 0.04446 D14 -1.58320 0.00000 0.00020 0.00041 0.00060 -1.58260 D15 2.55409 -0.00000 0.00031 0.00038 0.00069 2.55477 D16 0.51209 0.00001 0.00033 0.00040 0.00073 0.51281 D17 1.51270 0.00000 0.00111 -0.00031 0.00079 1.51350 D18 -0.63319 -0.00001 0.00121 -0.00034 0.00087 -0.63231 D19 -2.67519 0.00001 0.00124 -0.00032 0.00091 -2.67427 D20 -0.00104 0.00000 0.00009 0.00021 0.00029 -0.00074 D21 3.13310 -0.00000 0.00005 -0.00005 0.00000 3.13311 D22 -0.00183 -0.00000 -0.00001 -0.00026 -0.00027 -0.00210 D23 -3.13583 0.00000 0.00003 -0.00001 0.00002 -3.13581 D24 0.00401 0.00000 -0.00007 0.00021 0.00013 0.00414 D25 3.13728 -0.00000 0.00023 -0.00003 0.00019 3.13747 D26 -0.00705 -0.00002 -0.00051 -0.00023 -0.00075 -0.00780 D27 -3.12504 0.00002 -0.00023 0.00080 0.00057 -3.12447 D28 0.01302 0.00000 0.00055 -0.00077 -0.00022 0.01280 D29 3.13929 0.00000 0.00013 0.00008 0.00021 3.13950 D30 0.90256 -0.00006 0.00029 0.00049 0.00078 0.90334 D31 3.02080 0.00006 0.00114 0.00021 0.00135 3.02215 D32 -1.14922 0.00001 0.00077 0.00039 0.00116 -1.14806 D33 3.03502 -0.00006 0.00050 0.00010 0.00060 3.03563 D34 -1.12992 0.00006 0.00135 -0.00018 0.00118 -1.12875 D35 0.98325 0.00000 0.00098 0.00000 0.00098 0.98423 D36 -1.15933 -0.00006 0.00009 0.00056 0.00065 -1.15869 D37 0.95891 0.00006 0.00094 0.00028 0.00122 0.96012 D38 3.07208 0.00001 0.00057 0.00045 0.00102 3.07310 D39 -1.04432 0.00002 0.00045 -0.00023 0.00021 -1.04411 D40 1.08359 0.00001 0.00114 -0.00041 0.00073 1.08432 D41 -3.13554 0.00004 0.00104 -0.00045 0.00059 -3.13495 D42 3.12459 -0.00002 -0.00058 0.00070 0.00013 3.12472 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0.00002 0.00024 0.00026 -1.10534 D62 0.98757 0.00000 0.00014 0.00002 0.00016 0.98772 D63 2.36342 -0.00001 -0.00256 -0.00031 -0.00287 2.36055 D64 -0.80387 -0.00005 -0.00287 -0.00143 -0.00430 -0.80817 D65 -1.77267 0.00002 -0.00251 0.00048 -0.00203 -1.77469 D66 1.34323 -0.00002 -0.00282 -0.00063 -0.00345 1.33977 D67 0.30258 -0.00003 -0.00269 0.00003 -0.00266 0.29992 D68 -2.86471 -0.00007 -0.00301 -0.00108 -0.00409 -2.86880 D69 -0.01290 0.00001 -0.00033 0.00140 0.00107 -0.01182 D70 -3.13796 0.00001 0.00013 0.00048 0.00061 -3.13734 D71 3.10240 0.00000 -0.00046 0.00079 0.00033 3.10273 D72 -0.02266 -0.00000 0.00000 -0.00013 -0.00013 -0.02280 D73 2.87083 0.00000 0.00112 -0.00054 0.00057 2.87141 D74 -0.27317 0.00000 0.00098 -0.00032 0.00066 -0.27251 D75 -0.28813 0.00000 0.00063 0.00042 0.00106 -0.28707 D76 2.85104 0.00000 0.00050 0.00065 0.00115 2.85219 D77 3.12770 0.00000 -0.00013 0.00027 0.00014 3.12784 D78 -0.03387 0.00000 -0.00005 0.00021 0.00016 -0.03371 D79 -0.01150 0.00000 -0.00000 0.00005 0.00005 -0.01145 D80 3.11011 0.00000 0.00008 -0.00001 0.00007 3.11018 D81 -3.13081 -0.00000 0.00012 -0.00027 -0.00015 -3.13097 D82 0.00324 -0.00000 -0.00003 0.00001 -0.00002 0.00323 D83 0.00842 -0.00000 -0.00001 -0.00006 -0.00006 0.00835 D84 -3.14071 -0.00000 -0.00016 0.00023 0.00007 -3.14064 D85 0.00633 -0.00000 -0.00002 0.00002 -0.00000 0.00633 D86 3.13822 -0.00000 0.00010 -0.00011 -0.00002 3.13821 D87 -3.11552 -0.00000 -0.00011 0.00009 -0.00002 -3.11554 D88 0.01638 -0.00000 0.00001 -0.00005 -0.00004 0.01634 D89 3.14051 0.00000 0.00021 -0.00027 -0.00006 3.14045 D90 0.00204 0.00000 0.00006 -0.00010 -0.00004 0.00201 D91 0.00856 0.00000 0.00009 -0.00013 -0.00004 0.00852 D92 -3.12990 -0.00000 -0.00006 0.00004 -0.00002 -3.12992 D93 3.13965 -0.00000 -0.00022 0.00026 0.00004 3.13969 D94 0.00103 -0.00000 -0.00011 0.00011 -0.00001 0.00102 D95 -0.00508 -0.00000 -0.00007 0.00009 0.00002 -0.00505 D96 3.13949 0.00000 0.00003 -0.00006 -0.00003 3.13946 D97 -0.00023 0.00000 0.00004 -0.00002 0.00003 -0.00020 D98 -3.13424 0.00000 0.00019 -0.00030 -0.00011 -3.13435 D99 3.13838 0.00000 -0.00006 0.00014 0.00008 3.13845 D100 0.00437 -0.00000 0.00009 -0.00014 -0.00006 0.00431 D101 -3.12459 -0.00000 -0.00008 0.00006 -0.00002 -3.12461 D102 0.01315 -0.00000 -0.00006 0.00010 0.00004 0.01319 D103 -0.00047 0.00000 0.00019 -0.00034 -0.00015 -0.00062 D104 3.13727 0.00000 0.00022 -0.00031 -0.00009 3.13718 D105 -0.01459 0.00000 0.00040 -0.00029 0.00011 -0.01448 D106 3.12397 0.00000 -0.00011 0.00018 0.00006 3.12404 D107 -3.13826 0.00000 0.00012 0.00013 0.00025 -3.13801 D108 0.00030 0.00000 -0.00039 0.00060 0.00021 0.00050 D109 -3.14135 -0.00000 0.00001 0.00002 0.00003 -3.14131 D110 0.00035 -0.00000 0.00013 -0.00017 -0.00003 0.00032 D111 0.00414 -0.00000 -0.00001 -0.00001 -0.00002 0.00412 D112 -3.13735 -0.00000 0.00011 -0.00020 -0.00009 -3.13744 D113 -3.14152 0.00000 -0.00015 0.00025 0.00010 -3.14142 D114 -0.00070 -0.00000 0.00001 -0.00007 -0.00006 -0.00075 D115 -0.00004 0.00000 -0.00027 0.00044 0.00017 0.00013 D116 3.14079 0.00000 -0.00011 0.00012 0.00001 3.14080 D117 -0.00014 -0.00000 0.00008 -0.00019 -0.00011 -0.00025 D118 -3.14075 -0.00000 0.00011 -0.00028 -0.00016 -3.14092 D119 -3.14095 0.00000 -0.00009 0.00013 0.00005 -3.14091 D120 0.00162 -0.00000 -0.00005 0.00005 -0.00001 0.00161 D121 3.13861 -0.00000 -0.00025 0.00013 -0.00012 3.13850 D122 0.00000 0.00000 0.00026 -0.00033 -0.00007 -0.00007 D123 -0.00393 -0.00000 -0.00028 0.00021 -0.00007 -0.00400 D124 3.14064 0.00000 0.00023 -0.00025 -0.00002 3.14062 Item Value Threshold Converged? Maximum Force 0.000246 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.021251 0.000006 NO RMS Displacement 0.004876 0.000004 NO Predicted change in Energy=-1.176797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962295 7.971558 6.685806 2 9 0 -2.016465 10.804306 2.800709 3 9 0 2.367821 9.393290 -0.053807 4 8 0 1.083930 8.432302 4.457278 5 7 0 1.115069 11.191689 5.097903 6 7 0 2.099206 10.920451 5.978538 7 7 0 2.726197 12.580325 4.575939 8 7 0 -0.484988 7.381688 6.489287 9 7 0 3.758453 4.215001 11.981837 10 6 0 3.039302 11.777696 5.624522 11 6 0 1.507201 12.178087 4.270287 12 6 0 -0.112187 10.433175 5.107439 13 6 0 -0.056446 9.194021 4.173650 14 6 0 -1.348872 8.335260 4.372299 15 6 0 -1.352816 7.109096 3.452411 16 6 0 -1.469562 7.889739 5.802656 17 6 0 -2.182204 7.278902 8.045716 18 6 0 -0.861875 7.035503 7.767960 19 6 0 2.977326 4.697326 11.269431 20 6 0 0.125221 6.444347 8.681249 21 6 0 -0.111655 6.374506 10.061165 22 6 0 0.817570 5.800892 10.912424 23 6 0 2.014808 5.289043 10.393828 24 6 0 2.266839 5.362173 9.018127 25 6 0 1.328323 5.935087 8.174840 26 6 0 0.057512 9.651165 2.724675 27 6 0 1.174767 9.305710 1.964343 28 6 0 1.282800 9.741249 0.652711 29 6 0 0.310462 10.522048 0.047911 30 6 0 -0.808728 10.874474 0.794474 31 6 0 -0.914377 10.438028 2.104443 32 1 0 3.984138 11.829143 6.148483 33 1 0 0.879675 12.567079 3.480353 34 1 0 0.930684 8.011302 5.323899 35 1 0 -2.211869 8.963991 4.134639 36 1 0 -2.732353 7.070677 8.952035 37 1 0 -1.023217 6.788606 10.479904 38 1 0 0.628269 5.753477 11.979415 39 1 0 3.194646 4.967521 8.617961 40 1 0 1.518559 5.986601 7.108660 41 1 0 1.954833 8.699737 2.408009 42 1 0 0.430613 10.844234 -0.980245 43 1 0 -1.601835 11.482994 0.374041 44 1 0 -0.937729 11.088025 4.822336 45 1 0 -0.263859 10.108210 6.138493 46 1 0 -0.464192 6.500459 3.634278 47 1 0 -2.240273 6.497314 3.634158 48 1 0 -1.355788 7.415499 2.403497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900309 0.000000 3 F 8.709411 5.418596 0.000000 4 O 4.642258 4.240645 4.787667 0.000000 5 N 5.432824 3.903033 5.598548 2.832946 0.000000 6 N 5.900423 5.201042 6.228447 3.088025 1.348189 7 N 7.619134 5.366426 5.632066 4.462870 2.190089 8 N 2.554137 5.259785 7.416005 2.773870 4.360302 9 N 9.344952 12.691009 13.175934 9.030929 10.151364 10 C 7.185554 5.872154 6.195135 4.046925 2.079280 11 C 6.595909 4.057482 5.214743 3.774258 1.345993 12 C 4.083371 3.014137 5.819816 2.420102 1.442772 13 C 4.031042 2.884382 4.877312 1.400399 2.493465 14 C 2.843893 3.001960 5.875682 2.436219 3.841444 15 C 3.713369 3.810475 5.599486 2.949299 5.046352 16 C 1.736347 4.219654 7.161307 2.936790 4.252042 17 C 1.713964 6.321870 9.527625 4.987469 5.905211 18 C 2.541461 6.341178 8.784653 4.086297 5.320845 19 C 8.185922 11.573781 12.273519 7.996276 9.150547 20 C 3.980820 7.627373 9.488241 4.765818 6.029712 21 C 4.697848 8.715828 10.843132 6.088309 7.024534 22 C 6.071530 9.943130 11.643316 6.975972 7.934599 23 C 6.761425 10.213948 11.230429 6.781537 7.981076 24 C 6.292254 9.306975 9.927743 5.623728 7.118847 25 C 4.977333 7.986124 8.986119 4.485095 6.094660 26 C 5.256508 2.374215 3.622704 2.353949 3.020571 27 C 6.417746 3.623432 2.346055 2.643070 3.657824 28 C 7.586229 4.077884 1.340713 4.028352 4.678850 29 C 7.828000 3.615543 2.348865 4.940426 5.157347 30 C 6.911770 2.342761 3.606099 4.791919 4.724523 31 C 5.591630 1.354084 4.064768 3.681304 3.694246 32 H 7.963831 6.947310 6.856694 4.775971 3.121157 33 H 6.793709 3.457877 4.977731 4.253526 2.136253 34 H 4.124519 4.780486 5.735414 0.975581 3.193733 35 H 2.838400 2.281296 6.221008 3.353965 4.118135 36 H 2.449541 7.231271 10.607143 6.051518 6.829329 37 H 4.422056 8.722524 11.368490 6.588917 7.274981 38 H 6.770106 10.805282 12.691442 7.997892 8.784437 39 H 7.117962 9.750085 9.770907 5.811292 7.446859 40 H 4.919036 7.366486 7.976698 3.633206 5.594541 41 H 6.558044 4.511611 2.590774 2.242654 3.761722 42 H 8.861852 4.503931 2.591583 5.984220 6.126425 43 H 7.349790 2.553675 4.506450 5.761326 5.457224 44 H 4.157374 2.308927 6.129890 3.357563 2.073804 45 H 3.485168 3.833664 6.766197 2.729777 2.039165 46 H 4.209094 4.650536 5.476379 2.608837 5.161773 47 H 3.465150 4.392597 6.574365 3.933450 5.952984 48 H 4.607410 3.475382 4.880088 3.347257 5.255907 6 7 8 9 10 6 N 0.000000 7 N 2.261765 0.000000 8 N 4.411549 6.403002 0.000000 9 N 9.151817 11.220139 7.629077 0.000000 10 C 1.320597 1.357120 5.700292 9.905907 0.000000 11 C 2.202326 1.319533 5.647851 11.311360 2.083650 12 C 2.426213 3.598495 3.370468 10.045142 3.465111 13 C 3.299245 4.401362 2.971594 10.015581 4.285331 14 C 4.599180 5.887973 2.477343 10.048202 5.716162 15 C 5.729241 6.916286 3.170181 10.356253 6.767910 16 C 4.685323 6.411772 1.303443 8.889214 5.956324 17 C 5.988704 8.014788 2.305120 7.757057 7.305167 18 C 5.202197 7.335414 1.377278 6.859987 6.503992 19 C 8.215347 10.344446 6.484073 1.162032 9.055412 20 C 5.588987 7.827443 2.460826 5.391125 6.802945 21 C 6.497797 8.755187 3.729894 4.830132 7.668559 22 C 7.224660 9.473891 4.874394 3.508203 8.283731 23 C 7.156442 9.355036 5.086609 2.591455 8.117788 24 C 6.337322 8.487977 4.248062 3.510625 7.298780 25 C 5.501986 7.685396 2.867375 4.832955 6.600579 26 C 4.045643 4.373675 4.429124 11.355346 4.671437 27 C 4.424447 4.466595 5.189583 11.530002 4.794175 28 C 5.515566 5.053262 6.538977 12.845908 5.652550 29 C 6.207307 5.529495 7.210126 13.931478 6.334178 30 C 5.944132 5.450238 6.688442 13.797276 6.241195 31 C 4.931838 4.894027 5.362130 12.574749 5.460517 32 H 2.099421 2.149322 6.314197 9.594483 1.081617 33 H 3.231032 2.147120 6.148517 12.260497 3.143974 34 H 3.202677 4.965811 1.938729 8.169229 4.326935 35 H 5.080656 6.136539 3.321169 10.944230 6.140968 36 H 6.856122 8.905178 3.348508 7.711366 8.157229 37 H 6.861776 9.080689 4.070192 5.634147 8.060386 38 H 8.054303 10.286817 5.833688 3.487832 9.082343 39 H 6.603326 8.632043 4.888677 3.492825 7.440651 40 H 5.094821 7.165909 2.518748 5.648322 6.168639 41 H 4.207265 4.511527 4.934248 10.724928 4.582123 42 H 7.156442 6.257387 8.283806 14.934417 7.162371 43 H 6.739773 6.131227 7.447435 14.707051 7.013883 44 H 3.253899 3.963839 4.089087 10.979574 4.115328 45 H 2.503876 4.182506 2.757875 9.222450 3.736606 46 H 5.621645 6.930373 2.987988 9.629942 6.639637 47 H 6.625053 7.909222 3.466252 10.529834 7.727736 48 H 6.082975 6.932353 4.177692 11.320037 6.980013 11 12 13 14 15 11 C 0.000000 12 C 2.523482 0.000000 13 C 3.370309 1.552602 0.000000 14 C 4.789037 2.543830 1.564384 0.000000 15 C 5.877354 3.915071 2.558842 1.532869 0.000000 16 C 5.440514 2.965613 2.520259 1.502988 2.479251 17 C 7.201916 4.782037 4.814501 3.912075 4.670672 18 C 6.655254 4.380020 4.269307 3.668385 4.344008 19 C 10.349447 8.967452 8.931637 8.917454 9.255948 20 C 7.364933 5.360898 5.283196 4.931081 5.474234 21 C 8.356825 6.404076 6.528058 6.143164 6.764299 22 C 9.233753 7.484674 7.595281 7.340962 7.878691 23 C 9.231161 7.676725 7.630829 7.540065 7.926964 24 C 8.341206 6.831420 6.599217 6.595175 6.865191 25 C 7.365634 5.631767 5.343009 5.233308 5.555910 26 C 3.297855 2.513544 1.523646 2.534598 2.996789 27 C 3.698437 3.578615 2.531680 3.620605 3.664443 28 C 4.367538 4.719042 3.806580 4.768421 4.659724 29 C 4.690747 5.077928 4.349713 5.122086 5.099545 30 C 4.375410 4.391080 3.848205 4.420429 4.640984 31 C 3.685475 3.108299 2.562268 3.123074 3.618154 32 H 3.128034 4.451109 5.212499 6.618386 7.617790 33 H 1.081249 2.860900 3.568544 4.865212 5.896981 34 H 4.336423 2.645733 1.922582 2.491358 3.087202 35 H 4.917347 2.741078 2.168014 1.093870 2.155005 36 H 8.122698 5.740434 5.873842 4.948451 5.670138 37 H 8.602840 6.555626 6.818321 6.308806 7.042515 38 H 10.073668 8.346969 8.557811 8.273022 8.858454 39 H 8.587316 7.289189 6.941527 7.071836 7.207542 40 H 6.811093 5.141618 4.624118 4.607172 4.782568 41 H 3.970814 3.816320 2.721589 3.860796 3.815948 42 H 5.523250 6.125643 5.433513 6.173430 6.064677 43 H 5.032891 5.072104 4.697304 5.094928 5.354378 44 H 2.733254 1.091619 2.187397 2.819448 4.228578 45 H 3.303216 1.091640 2.177009 2.727645 4.170797 46 H 6.043704 4.214305 2.777131 2.166524 1.092322 47 H 6.835159 4.710659 3.511749 2.171979 1.093109 48 H 5.862069 4.238421 2.825751 2.173059 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431523 0.000000 18 C 2.227426 1.371007 0.000000 19 C 7.736404 6.608905 5.697968 0.000000 20 C 3.594273 2.534679 1.468987 4.229098 0.000000 21 C 4.719613 3.027728 2.501707 3.716806 1.401840 22 C 5.975282 4.404676 3.772592 2.451501 2.423122 23 C 6.323236 5.204620 4.268560 1.429424 2.799676 24 C 5.539724 4.940994 3.761888 2.452587 2.423038 25 C 4.156451 3.761158 2.484639 3.718570 1.401160 26 C 3.861158 6.241590 5.755145 10.299451 6.765283 27 C 4.871355 7.236043 6.556198 10.539027 7.376028 28 C 6.125807 8.527950 7.908696 11.875492 8.755968 29 C 6.573783 8.983110 8.551581 12.921380 9.549686 30 C 5.867472 8.209451 7.960530 12.736408 9.093927 31 C 4.525349 6.847349 6.607220 11.493390 7.764318 32 H 6.736567 7.894805 7.006106 8.837453 7.092402 33 H 5.726213 7.627743 7.212136 11.269556 8.068852 34 H 2.450544 4.199377 3.184162 7.107779 3.791559 35 H 2.118329 4.258748 4.329270 9.799869 5.699322 36 H 3.490572 1.080479 2.214037 6.603299 2.937916 37 H 4.825803 2.740239 2.727935 4.582702 2.161616 38 H 6.864173 5.069483 4.647630 2.671629 3.407088 39 H 6.182244 5.880515 4.631891 2.674047 3.406814 40 H 3.775772 4.030355 2.683531 4.593718 2.150339 41 H 4.889397 7.135656 6.279538 9.776992 6.912873 42 H 7.638550 10.050193 9.628502 13.940043 10.620581 43 H 6.511439 8.767316 8.660125 13.628042 9.868151 44 H 3.387168 5.142793 5.010528 9.886037 6.130646 45 H 2.547179 3.914401 3.529067 8.130773 4.476705 46 H 2.764549 4.797742 4.187094 8.566849 5.081582 47 H 2.689837 4.480636 4.390666 9.421289 5.574182 48 H 3.433966 5.704056 5.400538 10.235679 6.522783 21 22 23 24 25 21 C 0.000000 22 C 1.384606 0.000000 23 C 2.410547 1.401538 0.000000 24 C 2.787469 2.425122 1.400507 0.000000 25 C 2.413473 2.788054 2.410922 1.385705 0.000000 26 C 8.036741 9.079732 9.037424 7.929951 6.717774 27 C 8.706629 9.616627 9.375260 8.154752 7.067882 28 C 10.089523 11.000208 10.735331 9.493410 8.430383 29 C 10.846454 11.856818 11.718666 10.531690 9.387397 30 C 10.325076 11.434990 11.459363 10.366921 9.134239 31 C 8.970285 10.103623 10.188526 9.147867 7.883901 32 H 7.863692 8.310361 8.042022 7.280499 6.774907 33 H 9.090533 10.050912 10.102201 9.192488 8.137740 34 H 5.119303 6.010850 5.855783 4.738197 3.549175 35 H 6.800004 8.069763 8.399255 7.541909 6.166883 36 H 2.929656 4.249404 5.271482 5.283491 4.287504 37 H 1.085249 2.133343 3.389055 3.872464 3.401699 38 H 2.147753 1.084690 2.156913 3.406942 3.872706 39 H 3.872218 3.407280 2.156177 1.084762 2.148418 40 H 3.394901 3.872272 3.394875 2.143805 1.084242 41 H 8.261227 9.056586 8.683878 7.411501 6.425896 42 H 11.924146 12.923646 12.756934 11.549553 10.426945 43 H 11.052496 12.214636 12.322389 11.276140 10.010872 44 H 7.095421 8.253728 8.566632 7.788408 6.551873 45 H 5.417663 6.520192 6.820892 6.100950 4.908840 46 H 6.437781 7.423188 7.300992 6.143294 4.914209 47 H 6.771449 7.925185 8.078290 7.112646 5.802479 48 H 7.827606 8.929293 8.929060 7.816195 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408834 1.386269 0.000000 29 C 2.826214 2.428829 1.385955 0.000000 30 C 2.443876 2.786372 2.383021 1.390736 0.000000 31 C 1.395854 2.380398 2.724080 2.395123 1.384798 32 H 5.646630 5.636249 6.469933 7.240260 7.249025 33 H 3.122428 3.608586 4.017884 4.035817 3.595770 34 H 3.194925 3.608558 4.993666 5.875762 5.633738 35 H 2.758677 4.036864 4.994063 5.048866 4.095785 36 H 7.295360 8.311968 9.598551 10.022680 9.204075 37 H 8.337014 9.147772 10.517107 11.159918 10.514175 38 H 10.058228 10.640427 12.026012 12.853056 12.385171 39 H 8.155302 8.195757 9.480972 10.612118 10.588959 40 H 5.897713 6.131777 7.472098 8.478441 8.317242 41 H 2.146001 1.082842 2.148825 3.405120 3.869141 42 H 3.910121 3.404617 2.146938 1.084133 2.164834 43 H 3.410940 3.870290 3.381192 2.164869 1.084472 44 H 2.730431 3.975853 4.912263 4.967237 4.035581 45 H 3.459237 4.487447 5.711446 6.131582 5.426101 46 H 3.320618 3.652986 4.737557 5.443831 5.226395 47 H 4.006714 4.726296 5.641293 5.963715 5.410421 48 H 2.664353 3.188960 3.928933 4.239790 3.853925 31 32 33 34 35 31 C 0.000000 32 H 6.502684 0.000000 33 H 3.105577 4.159466 0.000000 34 H 4.433751 4.957764 4.914913 0.000000 35 H 2.824530 7.117244 4.792492 3.492506 0.000000 36 H 7.844336 8.695639 8.555494 5.240800 5.202196 37 H 9.136656 8.321167 9.273913 5.647752 6.812311 38 H 11.038109 9.065061 10.895982 7.034566 8.939479 39 H 9.446503 7.335085 9.460834 5.024039 8.080987 40 H 7.125768 6.413759 7.541583 2.762315 5.623678 41 H 3.368408 5.282272 4.154783 3.166266 4.518019 42 H 3.389587 8.025980 4.802790 6.929488 6.056407 43 H 2.135145 8.041585 4.120960 6.554952 4.567233 44 H 2.794635 5.150989 2.700273 3.634385 2.570580 45 H 4.099453 4.583359 3.797290 2.547061 3.019836 46 H 4.248236 7.382664 6.215590 2.661418 3.061655 47 H 4.430266 8.572836 6.826403 3.899019 2.517099 48 H 3.069195 7.875276 5.718015 3.756552 2.475390 36 37 38 39 40 36 H 0.000000 37 H 2.309783 0.000000 38 H 4.711033 2.459152 0.000000 39 H 6.297951 4.957172 4.301556 0.000000 40 H 4.758519 4.297572 4.956936 2.475031 0.000000 41 H 8.212662 8.813438 10.102080 7.350515 5.444958 42 H 11.085768 12.243233 13.925073 11.588839 9.497927 43 H 9.712291 11.157982 13.133371 11.550751 9.235924 44 H 6.034416 7.106363 9.062755 8.303244 6.106157 45 H 4.820383 5.517631 7.340025 6.673507 4.594116 46 H 5.809324 6.874455 8.449424 6.369779 4.033198 47 H 5.371285 6.959189 8.855797 7.531062 5.144104 48 H 6.700535 8.107524 9.919526 8.081993 5.695804 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953124 2.524470 0.000000 44 H 4.460920 5.966719 4.514905 0.000000 45 H 4.563211 7.190302 6.075287 1.773811 0.000000 46 H 3.491739 6.400225 6.062099 4.762508 4.396259 47 H 4.894183 6.879103 5.991075 4.917623 4.818348 48 H 3.550986 5.137817 4.552334 4.417352 4.732145 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.773997 1.771977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310805 0.0724109 0.0655574 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9182420796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.004532 0.001344 -0.001411 Rot= 1.000000 -0.000038 -0.000036 0.000112 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2583 458. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190411 A.U. after 8 cycles NFock= 8 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 0.000009416 0.000077839 0.000039776 2 9 0.000010645 -0.000013199 0.000001014 3 9 0.000021664 -0.000006516 -0.000006392 4 8 -0.000007866 -0.000067827 0.000036510 5 7 0.000049076 0.000072719 0.000006830 6 7 0.000022739 -0.000065616 0.000028575 7 7 0.000015229 0.000007102 -0.000046468 8 7 -0.000000175 0.000028204 -0.000018841 9 7 -0.000004155 -0.000004300 0.000020009 10 6 -0.000089545 0.000009309 0.000007913 11 6 0.000010872 -0.000004388 0.000003594 12 6 -0.000024411 -0.000032172 -0.000002327 13 6 -0.000033831 0.000014086 0.000053876 14 6 -0.000017839 0.000009936 -0.000010386 15 6 0.000031614 0.000024577 -0.000012976 16 6 0.000101080 -0.000067431 -0.000046060 17 6 -0.000023162 -0.000075469 -0.000005319 18 6 -0.000009321 0.000057895 0.000025340 19 6 0.000010226 0.000007127 -0.000043796 20 6 -0.000017959 0.000012131 0.000016147 21 6 -0.000003827 -0.000004654 0.000015306 22 6 -0.000010581 0.000005979 0.000008662 23 6 -0.000013068 0.000000304 0.000014238 24 6 0.000015133 -0.000004848 -0.000013247 25 6 0.000027684 -0.000009386 -0.000000023 26 6 0.000017514 -0.000020717 0.000032680 27 6 -0.000004630 -0.000005244 0.000000114 28 6 -0.000017039 -0.000003320 0.000023296 29 6 -0.000005285 0.000014121 -0.000004415 30 6 0.000012710 -0.000002823 -0.000010831 31 6 -0.000017074 -0.000027931 0.000030789 32 1 -0.000006240 -0.000001184 -0.000000386 33 1 0.000005584 0.000012264 0.000009009 34 1 -0.000052592 0.000081575 -0.000117821 35 1 -0.000003667 -0.000002133 -0.000017587 36 1 -0.000000694 -0.000012183 0.000000137 37 1 0.000001137 -0.000008065 0.000003624 38 1 -0.000008158 0.000001746 -0.000000404 39 1 0.000000487 -0.000001251 -0.000005284 40 1 -0.000000876 -0.000000420 -0.000002323 41 1 0.000008372 -0.000002866 -0.000003181 42 1 -0.000002077 0.000001721 -0.000000391 43 1 -0.000000350 -0.000000226 0.000003092 44 1 0.000001461 0.000003504 0.000008110 45 1 0.000003802 -0.000004966 -0.000011893 46 1 -0.000004143 -0.000000670 0.000004702 47 1 -0.000000209 0.000006859 0.000001869 48 1 0.000002328 0.000000812 -0.000014861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117821 RMS 0.000027746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141221 RMS 0.000021764 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= -6.80D-07 DEPred=-1.18D-06 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 8.4090D-02 3.0917D-02 Trust test= 5.77D-01 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00269 0.00332 0.00762 0.00953 Eigenvalues --- 0.01080 0.01166 0.01304 0.01569 0.01656 Eigenvalues --- 0.01801 0.01848 0.02020 0.02074 0.02078 Eigenvalues --- 0.02139 0.02148 0.02153 0.02183 0.02183 Eigenvalues --- 0.02190 0.02211 0.02213 0.02219 0.02236 Eigenvalues --- 0.02241 0.02251 0.02254 0.02265 0.02269 Eigenvalues --- 0.02376 0.02403 0.02469 0.02518 0.02884 Eigenvalues --- 0.03112 0.04451 0.04571 0.05075 0.05382 Eigenvalues --- 0.05528 0.05616 0.05634 0.05842 0.06066 Eigenvalues --- 0.06970 0.08134 0.08329 0.09611 0.12706 Eigenvalues --- 0.14778 0.15757 0.15942 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16115 0.16454 0.17980 Eigenvalues --- 0.18984 0.19434 0.20352 0.22029 0.22131 Eigenvalues --- 0.22350 0.22865 0.23231 0.23482 0.23671 Eigenvalues --- 0.23792 0.24132 0.24598 0.24903 0.24982 Eigenvalues --- 0.25007 0.25013 0.25125 0.25262 0.25870 Eigenvalues --- 0.27401 0.27689 0.29154 0.29907 0.30375 Eigenvalues --- 0.31287 0.33201 0.33634 0.34435 0.34510 Eigenvalues --- 0.34546 0.34622 0.34701 0.34820 0.35327 Eigenvalues --- 0.35418 0.35429 0.35456 0.35482 0.35493 Eigenvalues --- 0.35664 0.35817 0.35863 0.35942 0.36117 Eigenvalues --- 0.38502 0.39237 0.40944 0.41721 0.42443 Eigenvalues --- 0.42966 0.43378 0.45480 0.45576 0.45819 Eigenvalues --- 0.46738 0.46887 0.47005 0.47560 0.47711 Eigenvalues --- 0.47862 0.48116 0.48783 0.50419 0.52312 Eigenvalues --- 0.53065 0.54216 0.54837 0.57554 0.59467 Eigenvalues --- 0.63573 0.63876 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.83402948D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65551 0.85501 -0.02107 -0.38667 -0.24269 RFO-DIIS coefs: 0.08744 0.00763 0.05111 -0.00396 -0.00230 Iteration 1 RMS(Cart)= 0.00093384 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28122 0.00003 0.00003 0.00004 0.00007 3.28130 R2 3.23892 0.00000 -0.00001 0.00002 0.00000 3.23892 R3 2.55885 -0.00001 -0.00000 -0.00001 -0.00001 2.55884 R4 2.53358 0.00002 -0.00006 0.00007 0.00000 2.53358 R5 2.64637 -0.00007 -0.00000 -0.00010 -0.00011 2.64626 R6 1.84358 -0.00013 0.00007 -0.00021 -0.00014 1.84344 R7 2.54771 -0.00001 -0.00002 0.00002 0.00000 2.54771 R8 2.54356 0.00001 0.00005 -0.00003 0.00002 2.54357 R9 2.72644 0.00002 0.00004 -0.00002 0.00003 2.72647 R10 2.49557 -0.00002 -0.00000 -0.00002 -0.00002 2.49555 R11 2.56458 0.00002 0.00004 -0.00001 0.00002 2.56461 R12 2.49356 -0.00003 -0.00003 -0.00000 -0.00003 2.49353 R13 2.46315 -0.00001 0.00004 -0.00004 -0.00001 2.46314 R14 2.60268 0.00004 0.00002 0.00003 0.00005 2.60273 R15 2.19592 0.00001 0.00002 -0.00001 0.00001 2.19593 R16 2.04396 -0.00001 -0.00000 -0.00000 -0.00001 2.04395 R17 2.04326 -0.00001 -0.00002 0.00002 -0.00001 2.04326 R18 2.93399 -0.00001 0.00012 -0.00011 0.00001 2.93400 R19 2.06286 -0.00000 -0.00005 0.00005 -0.00000 2.06286 R20 2.06290 -0.00001 -0.00005 0.00003 -0.00002 2.06288 R21 2.95626 -0.00010 0.00024 -0.00037 -0.00013 2.95613 R22 2.87927 -0.00008 0.00010 -0.00025 -0.00014 2.87913 R23 2.89670 -0.00001 0.00000 -0.00003 -0.00003 2.89667 R24 2.84024 0.00000 0.00007 -0.00002 0.00005 2.84028 R25 2.06711 0.00001 -0.00008 0.00007 -0.00000 2.06711 R26 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R27 2.06568 -0.00000 -0.00004 0.00003 -0.00001 2.06567 R28 2.06501 0.00001 0.00002 0.00000 0.00002 2.06503 R29 2.59083 -0.00001 -0.00001 -0.00001 -0.00001 2.59081 R30 2.04181 0.00000 0.00001 -0.00001 0.00001 2.04182 R31 2.77598 0.00001 0.00001 0.00001 0.00002 2.77600 R32 2.70122 -0.00001 -0.00009 0.00006 -0.00003 2.70119 R33 2.64909 0.00001 0.00008 -0.00005 0.00003 2.64912 R34 2.64781 0.00003 0.00012 -0.00007 0.00005 2.64786 R35 2.61653 -0.00001 -0.00005 0.00003 -0.00002 2.61651 R36 2.05082 -0.00000 -0.00001 0.00001 -0.00000 2.05082 R37 2.64852 0.00002 0.00011 -0.00007 0.00004 2.64856 R38 2.04977 0.00000 0.00001 -0.00001 0.00000 2.04977 R39 2.64658 0.00001 0.00006 -0.00004 0.00002 2.64659 R40 2.61860 -0.00001 -0.00005 0.00003 -0.00002 2.61858 R41 2.04990 0.00000 0.00002 -0.00001 0.00001 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00001 -0.00002 -0.00000 2.63595 R44 2.63778 -0.00004 0.00003 -0.00008 -0.00005 2.63773 R45 2.61967 -0.00001 0.00003 -0.00004 -0.00000 2.61966 R46 2.04627 0.00001 0.00001 0.00000 0.00001 2.04629 R47 2.61908 0.00001 0.00005 -0.00002 0.00003 2.61910 R48 2.62811 -0.00000 -0.00004 0.00004 -0.00001 2.62811 R49 2.04871 0.00000 0.00002 -0.00001 0.00000 2.04872 R50 2.61689 0.00001 0.00001 -0.00000 0.00001 2.61690 R51 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 A1 1.56403 0.00002 0.00003 0.00003 0.00006 1.56409 A2 1.86160 -0.00014 -0.00006 -0.00045 -0.00051 1.86109 A3 1.91390 0.00003 -0.00001 0.00007 0.00006 1.91396 A4 2.10696 -0.00005 -0.00009 -0.00005 -0.00014 2.10682 A5 2.26160 0.00002 0.00011 -0.00004 0.00007 2.26167 A6 1.78641 -0.00005 0.00003 -0.00012 -0.00009 1.78631 A7 1.78424 -0.00003 0.00001 -0.00006 -0.00005 1.78419 A8 1.96096 0.00000 -0.00002 0.00005 0.00002 1.96098 A9 2.01175 0.00005 -0.00002 0.00011 0.00009 2.01184 A10 2.12100 -0.00003 -0.00000 -0.00005 -0.00005 2.12095 A11 2.15041 -0.00002 0.00003 -0.00006 -0.00004 2.15037 A12 1.92848 -0.00000 -0.00000 -0.00001 -0.00001 1.92847 A13 2.14573 0.00001 -0.00009 0.00011 0.00002 2.14575 A14 2.20895 -0.00001 0.00010 -0.00010 -0.00001 2.20894 A15 1.96609 0.00002 0.00005 -0.00002 0.00003 1.96612 A16 1.90306 -0.00001 0.00026 -0.00018 0.00007 1.90313 A17 1.85556 -0.00001 -0.00004 -0.00002 -0.00006 1.85550 A18 1.92714 0.00001 -0.00002 0.00008 0.00006 1.92720 A19 1.91289 -0.00002 -0.00010 0.00002 -0.00008 1.91281 A20 1.89672 0.00000 -0.00015 0.00012 -0.00003 1.89669 A21 1.91935 0.00002 -0.00001 0.00017 0.00016 1.91952 A22 1.92672 -0.00002 -0.00006 -0.00013 -0.00019 1.92652 A23 1.87015 -0.00001 0.00005 -0.00020 -0.00015 1.87000 A24 1.90931 -0.00001 0.00005 0.00001 0.00005 1.90937 A25 1.91260 0.00003 -0.00007 0.00020 0.00013 1.91273 A26 1.92543 -0.00000 0.00004 -0.00004 -0.00000 1.92543 A27 1.94446 -0.00002 -0.00015 -0.00001 -0.00016 1.94430 A28 1.92827 -0.00006 -0.00019 0.00003 -0.00016 1.92810 A29 1.88460 0.00003 0.00024 -0.00015 0.00009 1.88469 A30 1.91112 0.00005 0.00029 -0.00015 0.00014 1.91126 A31 1.90430 -0.00002 -0.00004 0.00002 -0.00002 1.90429 A32 1.88998 0.00001 -0.00015 0.00027 0.00012 1.89010 A33 1.92165 -0.00000 -0.00002 0.00000 -0.00001 1.92163 A34 1.92837 -0.00001 0.00000 -0.00005 -0.00005 1.92832 A35 1.93023 0.00001 -0.00004 0.00007 0.00003 1.93026 A36 1.89752 0.00000 0.00005 -0.00004 0.00001 1.89752 A37 1.89469 0.00000 0.00002 0.00000 0.00002 1.89472 A38 1.89053 0.00000 -0.00002 0.00002 0.00000 1.89053 A39 1.98211 -0.00002 -0.00002 -0.00005 -0.00007 1.98204 A40 2.14018 -0.00001 0.00008 -0.00015 -0.00008 2.14010 A41 2.16061 0.00003 -0.00004 0.00020 0.00016 2.16077 A42 1.92764 -0.00002 -0.00003 -0.00003 -0.00006 1.92758 A43 2.10793 0.00001 0.00003 0.00003 0.00006 2.10799 A44 2.24731 0.00000 0.00001 -0.00000 0.00001 2.24732 A45 1.98996 0.00001 0.00004 -0.00000 0.00004 1.99000 A46 2.08803 -0.00001 -0.00002 0.00001 -0.00001 2.08802 A47 2.20509 -0.00001 -0.00002 -0.00001 -0.00003 2.20506 A48 2.11589 0.00001 -0.00004 0.00006 0.00002 2.11591 A49 2.09271 -0.00002 -0.00002 -0.00002 -0.00004 2.09267 A50 2.07459 0.00000 0.00006 -0.00005 0.00002 2.07461 A51 2.10880 -0.00001 -0.00004 0.00002 -0.00001 2.10879 A52 2.09755 0.00001 0.00006 -0.00003 0.00003 2.09758 A53 2.07666 -0.00000 -0.00002 0.00001 -0.00002 2.07664 A54 2.09104 -0.00000 -0.00005 0.00003 -0.00001 2.09103 A55 2.10105 -0.00001 -0.00004 0.00002 -0.00002 2.10103 A56 2.09105 0.00001 0.00009 -0.00005 0.00004 2.09109 A57 2.09408 0.00000 -0.00005 0.00004 -0.00001 2.09407 A58 2.09687 -0.00002 -0.00006 0.00003 -0.00003 2.09684 A59 2.09223 0.00001 0.00011 -0.00007 0.00004 2.09227 A60 2.09150 -0.00001 -0.00007 0.00004 -0.00003 2.09146 A61 2.09126 0.00001 0.00009 -0.00005 0.00004 2.09130 A62 2.10042 0.00000 -0.00002 0.00001 -0.00000 2.10042 A63 2.10816 0.00000 -0.00001 0.00002 0.00001 2.10816 A64 2.08149 -0.00000 0.00006 -0.00006 -0.00000 2.08149 A65 2.09351 -0.00000 -0.00005 0.00005 -0.00000 2.09351 A66 2.09899 0.00001 0.00000 0.00004 0.00004 2.09903 A67 2.14078 -0.00003 0.00004 -0.00012 -0.00007 2.14071 A68 2.04327 0.00002 -0.00004 0.00008 0.00004 2.04331 A69 2.09480 -0.00001 0.00003 -0.00005 -0.00002 2.09478 A70 2.08549 0.00001 -0.00005 0.00008 0.00002 2.08551 A71 2.10290 -0.00000 0.00002 -0.00003 -0.00001 2.10289 A72 2.07160 -0.00001 0.00003 -0.00004 -0.00001 2.07159 A73 2.07604 0.00001 0.00002 -0.00000 0.00002 2.07606 A74 2.13555 -0.00000 -0.00005 0.00004 -0.00001 2.13554 A75 2.06359 -0.00001 0.00006 -0.00005 0.00001 2.06360 A76 2.09846 0.00001 -0.00005 0.00005 -0.00000 2.09846 A77 2.12113 -0.00000 -0.00001 0.00000 -0.00000 2.12113 A78 2.08212 0.00000 -0.00004 0.00004 -0.00000 2.08212 A79 2.12071 0.00000 0.00000 0.00001 0.00001 2.12072 A80 2.08035 -0.00000 0.00004 -0.00006 -0.00001 2.08034 A81 2.08369 -0.00001 -0.00001 -0.00002 -0.00003 2.08366 A82 2.05246 0.00002 -0.00004 0.00008 0.00004 2.05250 A83 2.14704 -0.00001 0.00005 -0.00007 -0.00001 2.14702 A84 3.14071 -0.00004 -0.00039 -0.00004 -0.00043 3.14028 A85 3.14337 0.00001 0.00034 -0.00006 0.00027 3.14365 D1 0.00096 -0.00004 -0.00097 0.00000 -0.00096 -0.00001 D2 3.11796 -0.00002 -0.00017 -0.00016 -0.00033 3.11762 D3 0.00610 0.00005 0.00095 0.00010 0.00106 0.00716 D4 -3.11095 0.00002 0.00042 0.00000 0.00042 -3.11053 D5 1.23887 -0.00001 -0.00032 0.00020 -0.00011 1.23875 D6 -0.86951 0.00000 -0.00033 0.00017 -0.00016 -0.86966 D7 -2.96673 0.00003 -0.00037 0.00042 0.00005 -2.96668 D8 0.00333 0.00001 0.00019 -0.00002 0.00017 0.00350 D9 3.10769 0.00001 0.00026 -0.00023 0.00003 3.10772 D10 -0.00497 -0.00000 -0.00001 -0.00003 -0.00004 -0.00501 D11 -3.13866 0.00000 0.00004 -0.00001 0.00004 -3.13862 D12 -3.10503 0.00001 -0.00009 0.00021 0.00013 -3.10491 D13 0.04446 0.00001 -0.00003 0.00023 0.00020 0.04466 D14 -1.58260 0.00001 0.00017 -0.00006 0.00011 -1.58249 D15 2.55477 -0.00000 -0.00002 -0.00002 -0.00004 2.55473 D16 0.51281 0.00000 0.00004 -0.00005 -0.00001 0.51280 D17 1.51350 0.00001 0.00025 -0.00032 -0.00007 1.51343 D18 -0.63231 -0.00001 0.00006 -0.00028 -0.00022 -0.63253 D19 -2.67427 -0.00000 0.00013 -0.00031 -0.00019 -2.67446 D20 -0.00074 -0.00002 -0.00031 0.00006 -0.00025 -0.00100 D21 3.13311 0.00000 0.00003 -0.00004 -0.00001 3.13309 D22 -0.00210 0.00002 0.00031 -0.00007 0.00023 -0.00187 D23 -3.13581 -0.00000 -0.00004 0.00003 -0.00001 -3.13582 D24 0.00414 -0.00001 -0.00017 0.00006 -0.00011 0.00403 D25 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-1.10534 -0.00001 0.00025 0.00003 0.00028 -1.10506 D62 0.98772 -0.00001 0.00021 0.00006 0.00027 0.98799 D63 2.36055 -0.00000 -0.00019 -0.00004 -0.00023 2.36032 D64 -0.80817 0.00002 0.00069 -0.00023 0.00046 -0.80771 D65 -1.77469 -0.00003 -0.00031 -0.00013 -0.00044 -1.77514 D66 1.33977 -0.00000 0.00057 -0.00032 0.00025 1.34002 D67 0.29992 -0.00001 -0.00028 -0.00003 -0.00031 0.29961 D68 -2.86880 0.00002 0.00060 -0.00022 0.00038 -2.86842 D69 -0.01182 -0.00004 -0.00078 -0.00019 -0.00097 -0.01280 D70 -3.13734 -0.00003 -0.00051 0.00001 -0.00051 -3.13785 D71 3.10273 -0.00001 -0.00019 -0.00007 -0.00027 3.10246 D72 -0.02280 0.00001 0.00007 0.00012 0.00020 -0.02260 D73 2.87141 0.00001 0.00019 0.00024 0.00044 2.87185 D74 -0.27251 0.00001 0.00018 0.00020 0.00038 -0.27213 D75 -0.28707 -0.00000 -0.00009 0.00004 -0.00005 -0.28713 D76 2.85219 -0.00000 -0.00010 -0.00001 -0.00011 2.85208 D77 3.12784 -0.00000 -0.00004 0.00002 -0.00002 3.12782 D78 -0.03371 0.00000 0.00003 -0.00001 0.00002 -0.03369 D79 -0.01145 0.00000 -0.00002 0.00006 0.00004 -0.01141 D80 3.11018 0.00000 0.00004 0.00004 0.00008 3.11026 D81 -3.13097 0.00000 0.00003 -0.00000 0.00003 -3.13094 D82 0.00323 0.00000 -0.00003 0.00003 -0.00000 0.00323 D83 0.00835 -0.00000 0.00002 -0.00005 -0.00003 0.00833 D84 -3.14064 -0.00000 -0.00004 -0.00002 -0.00006 -3.14069 D85 0.00633 -0.00000 0.00002 -0.00004 -0.00002 0.00631 D86 3.13821 0.00000 0.00005 -0.00003 0.00001 3.13822 D87 -3.11554 -0.00000 -0.00005 -0.00001 -0.00006 -3.11560 D88 0.01634 -0.00000 -0.00002 -0.00001 -0.00003 0.01631 D89 3.14045 0.00000 0.00002 -0.00001 0.00001 3.14047 D90 0.00201 -0.00000 -0.00000 -0.00000 -0.00001 0.00200 D91 0.00852 -0.00000 -0.00001 -0.00001 -0.00002 0.00850 D92 -3.12992 -0.00000 -0.00003 -0.00001 -0.00004 -3.12997 D93 3.13969 0.00000 -0.00003 0.00002 -0.00000 3.13969 D94 0.00102 0.00000 -0.00000 0.00002 0.00002 0.00104 D95 -0.00505 0.00000 -0.00000 0.00002 0.00002 -0.00503 D96 3.13946 0.00000 0.00003 0.00002 0.00004 3.13950 D97 -0.00020 -0.00000 -0.00001 0.00000 -0.00000 -0.00021 D98 -3.13435 0.00000 0.00005 -0.00002 0.00003 -3.13432 D99 3.13845 -0.00000 -0.00003 0.00001 -0.00003 3.13843 D100 0.00431 -0.00000 0.00002 -0.00002 0.00000 0.00432 D101 -3.12461 -0.00000 -0.00005 -0.00003 -0.00008 -3.12468 D102 0.01319 -0.00000 0.00001 -0.00010 -0.00009 0.01310 D103 -0.00062 0.00001 0.00018 -0.00003 0.00015 -0.00047 D104 3.13718 0.00000 0.00024 -0.00011 0.00014 3.13731 D105 -0.01448 0.00000 0.00018 -0.00003 0.00015 -0.01433 D106 3.12404 0.00000 -0.00002 0.00008 0.00005 3.12409 D107 -3.13801 -0.00001 -0.00006 -0.00003 -0.00009 -3.13810 D108 0.00050 -0.00001 -0.00026 0.00008 -0.00018 0.00032 D109 -3.14131 -0.00000 -0.00002 -0.00003 -0.00005 -3.14136 D110 0.00032 -0.00000 0.00000 -0.00002 -0.00002 0.00030 D111 0.00412 -0.00000 -0.00008 0.00004 -0.00004 0.00408 D112 -3.13744 0.00000 -0.00006 0.00005 -0.00000 -3.13744 D113 -3.14142 -0.00000 -0.00009 0.00004 -0.00005 -3.14148 D114 -0.00075 0.00000 -0.00000 0.00002 0.00002 -0.00073 D115 0.00013 -0.00000 -0.00012 0.00003 -0.00009 0.00004 D116 3.14080 0.00000 -0.00003 0.00001 -0.00001 3.14079 D117 -0.00025 0.00000 0.00004 0.00001 0.00006 -0.00019 D118 -3.14092 0.00000 0.00006 -0.00000 0.00006 -3.14086 D119 -3.14091 -0.00000 -0.00005 0.00003 -0.00002 -3.14093 D120 0.00161 0.00000 -0.00003 0.00001 -0.00001 0.00160 D121 3.13850 0.00000 -0.00005 0.00004 -0.00001 3.13848 D122 -0.00007 0.00000 0.00015 -0.00007 0.00008 0.00001 D123 -0.00400 0.00000 -0.00007 0.00005 -0.00002 -0.00402 D124 3.14062 0.00000 0.00013 -0.00005 0.00008 3.14069 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.004632 0.000006 NO RMS Displacement 0.000934 0.000004 NO Predicted change in Energy=-3.273715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962233 7.972057 6.685985 2 9 0 -2.017021 10.803683 2.800231 3 9 0 2.367843 9.393163 -0.053660 4 8 0 1.083262 8.432165 4.457002 5 7 0 1.115198 11.191218 5.098538 6 7 0 2.098628 10.919204 5.979724 7 7 0 2.727500 12.578850 4.577594 8 7 0 -0.484978 7.382177 6.489167 9 7 0 3.758826 4.215812 11.981662 10 6 0 3.039369 11.776009 5.626397 11 6 0 1.508438 12.177426 4.271208 12 6 0 -0.112468 10.433332 5.107319 13 6 0 -0.056873 9.194186 4.173502 14 6 0 -1.349291 8.335531 4.372110 15 6 0 -1.353167 7.109571 3.451976 16 6 0 -1.469683 7.889889 5.802480 17 6 0 -2.182264 7.278548 8.045532 18 6 0 -0.861787 7.035893 7.767868 19 6 0 2.977982 4.698192 11.268977 20 6 0 0.125446 6.444880 8.681115 21 6 0 -0.111571 6.374478 10.060994 22 6 0 0.817803 5.800980 10.912154 23 6 0 2.015317 5.289801 10.393485 24 6 0 2.267489 5.363458 9.017828 25 6 0 1.328825 5.936262 8.174648 26 6 0 0.057243 9.651130 2.724556 27 6 0 1.174615 9.305701 1.964386 28 6 0 1.282684 9.741036 0.652692 29 6 0 0.310246 10.521579 0.047687 30 6 0 -0.809108 10.873853 0.794070 31 6 0 -0.914800 10.437576 2.104096 32 1 0 3.983915 11.826821 6.150934 33 1 0 0.881605 12.566929 3.480982 34 1 0 0.929538 8.011448 5.323593 35 1 0 -2.212314 8.964263 4.134550 36 1 0 -2.732406 7.069881 8.951757 37 1 0 -1.023368 6.788002 10.479784 38 1 0 0.628377 5.753122 11.979104 39 1 0 3.195483 4.969290 8.617610 40 1 0 1.519127 5.988175 7.108499 41 1 0 1.954751 8.699926 2.408215 42 1 0 0.430426 10.843626 -0.980511 43 1 0 -1.602319 11.482118 0.373467 44 1 0 -0.937577 11.088602 4.821929 45 1 0 -0.264783 10.108318 6.138248 46 1 0 -0.464675 6.500781 3.633964 47 1 0 -2.240756 6.497899 3.633413 48 1 0 -1.355853 7.416166 2.403104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.709309 5.418605 0.000000 4 O 4.641777 4.240371 4.787456 0.000000 5 N 5.432166 3.904254 5.598863 2.832837 0.000000 6 N 5.898881 5.202027 6.229205 3.087882 1.348189 7 N 7.618459 5.368493 5.632625 4.462405 2.190074 8 N 2.554113 5.259478 7.415607 2.773364 4.359267 9 N 9.344850 12.690908 13.175309 9.030880 10.149998 10 C 7.184150 5.873646 6.196123 4.046620 2.079195 11 C 6.595693 4.059532 5.214900 3.773894 1.346001 12 C 4.083041 3.014488 5.819759 2.420197 1.442786 13 C 4.030792 2.884187 4.877267 1.400342 2.493507 14 C 2.843891 3.001407 5.875636 2.435952 3.841400 15 C 3.713730 3.809454 5.599123 2.948816 5.046170 16 C 1.736387 4.219393 7.161062 2.936308 4.251579 17 C 1.713965 6.321951 9.527432 4.987188 5.904830 18 C 2.541407 6.340995 8.784277 4.085905 5.319823 19 C 8.185852 11.573536 12.272617 7.995969 9.148971 20 C 3.980776 7.627196 9.487729 4.765485 6.028448 21 C 4.697789 8.715921 10.842793 6.088220 7.023668 22 C 6.071470 9.943166 11.642829 6.975857 7.933551 23 C 6.761366 10.213724 11.229635 6.781225 7.979562 24 C 6.292239 9.306534 9.926755 5.623209 7.116979 25 C 4.977324 7.985664 8.985253 4.484498 6.092836 26 C 5.256371 2.374168 3.622692 2.353712 3.021082 27 C 6.417602 3.623414 2.346049 2.642829 3.658090 28 C 7.586121 4.077891 1.340715 4.028112 4.679384 29 C 7.827910 3.615557 2.348892 4.940168 5.158242 30 C 6.911659 2.342789 3.606120 4.791657 4.725688 31 C 5.591464 1.354078 4.064782 3.681045 3.695342 32 H 7.962064 6.948759 6.857942 4.775655 3.121068 33 H 6.794113 3.460417 4.977488 4.253182 2.136266 34 H 4.123536 4.779764 5.735216 0.975507 3.193127 35 H 2.838428 2.280792 6.221165 3.353793 4.118367 36 H 2.449585 7.231482 10.606965 6.051278 6.829112 37 H 4.422002 8.722877 11.368404 6.589011 7.274585 38 H 6.770027 10.805462 12.691062 7.997888 8.783625 39 H 7.117954 9.749474 9.769676 5.810649 7.444720 40 H 4.919034 7.365774 7.975636 3.632286 5.592384 41 H 6.557884 4.511590 2.590762 2.242480 3.761546 42 H 8.861783 4.503954 2.591618 5.983970 6.127363 43 H 7.349678 2.553710 4.506479 5.761061 5.458555 44 H 4.157738 2.309468 6.129574 3.357621 2.073868 45 H 3.484230 3.833566 6.766231 2.730074 2.039122 46 H 4.209190 4.649716 5.476094 2.608399 5.161509 47 H 3.465814 4.391358 6.573906 3.933037 5.952837 48 H 4.607879 3.474209 4.879561 3.346646 5.255710 6 7 8 9 10 6 N 0.000000 7 N 2.261829 0.000000 8 N 4.409661 6.401526 0.000000 9 N 9.149590 11.217141 7.629105 0.000000 10 C 1.320586 1.357131 5.698346 9.902706 0.000000 11 C 2.202379 1.319518 5.646898 11.309405 2.083608 12 C 2.426130 3.598510 3.370136 10.044953 3.465011 13 C 3.299137 4.401360 2.971356 10.015545 4.285257 14 C 4.598689 5.887971 2.477469 10.048394 5.715808 15 C 5.728674 6.916059 3.170583 10.356730 6.767431 16 C 4.684124 6.411166 1.303440 8.889232 5.955207 17 C 5.987318 8.014086 2.305166 7.756934 7.303754 18 C 5.200156 7.333839 1.377306 6.859955 6.501816 19 C 8.212823 10.341282 6.484015 1.162036 9.051959 20 C 5.586639 7.825289 2.460849 5.391086 6.800234 21 C 6.495866 8.753412 3.729991 4.829988 7.666199 22 C 7.222575 9.471700 4.874446 3.508023 8.281035 23 C 7.153909 9.352114 5.086572 2.591444 8.114475 24 C 6.334422 8.484642 4.247990 3.510768 7.295094 25 C 5.499091 7.682386 2.867297 4.833034 6.597134 26 C 4.046157 4.374422 4.428820 11.355105 4.672138 27 C 4.424944 4.466969 5.189204 11.529568 4.794794 28 C 5.516441 5.054260 6.538600 12.845425 5.653742 29 C 6.208500 5.531323 7.209778 13.931086 6.335906 30 C 5.945418 5.452492 6.688124 13.797020 6.243081 31 C 4.932869 4.895875 5.361815 12.574555 5.462001 32 H 2.099378 2.149308 6.311915 9.590387 1.081613 33 H 3.231076 2.147098 6.148038 12.258920 3.143932 34 H 3.201925 4.964911 1.937886 8.169554 4.326083 35 H 5.080422 6.137043 3.321281 10.944381 6.140986 36 H 6.854864 8.904640 3.348553 7.711169 8.155921 37 H 6.860338 9.079580 4.070372 5.633931 8.058623 38 H 8.052491 10.284903 5.833763 3.487555 9.079919 39 H 6.600229 8.628218 4.888567 3.493126 7.436609 40 H 5.091660 7.162586 2.518580 5.648473 6.164964 41 H 4.207324 4.511031 4.933853 10.724404 4.582071 42 H 7.157757 6.259400 8.283459 14.933992 7.164298 43 H 6.741217 6.133909 7.447131 14.706845 7.016048 44 H 3.253878 3.964004 4.089268 10.979673 4.115313 45 H 2.503673 4.182455 2.757440 9.222611 3.736390 46 H 5.620994 6.929887 2.988220 9.630322 6.638986 47 H 6.624452 7.909046 3.466993 10.530725 7.727234 48 H 6.082510 6.932207 4.177978 11.320379 6.979673 11 12 13 14 15 11 C 0.000000 12 C 2.523545 0.000000 13 C 3.370380 1.552606 0.000000 14 C 4.789254 2.543823 1.564314 0.000000 15 C 5.877336 3.914956 2.558632 1.532853 0.000000 16 C 5.440310 2.965533 2.520078 1.503013 2.479383 17 C 7.201792 4.782239 4.814517 3.912172 4.670836 18 C 6.654318 4.379793 4.269143 3.668500 4.344399 19 C 10.347332 8.967093 8.931410 8.917528 9.256301 20 C 7.363561 5.360631 5.283039 4.931220 5.474669 21 C 8.355851 6.404154 6.528116 6.143377 6.764690 22 C 9.232453 7.484664 7.595283 7.341145 7.879072 23 C 9.229224 7.676388 7.630622 7.540161 7.927345 24 C 8.338868 6.830805 6.598835 6.595226 6.865622 25 C 7.363506 5.631116 5.342602 5.233363 5.556380 26 C 3.298526 2.513603 1.523570 2.534477 2.996317 27 C 3.698604 3.578570 2.531639 3.620562 3.664095 28 C 4.368138 4.719049 3.806516 4.768313 4.659217 29 C 4.692081 5.078026 4.349609 5.121865 5.098816 30 C 4.377307 4.391296 3.848078 4.420096 4.640073 31 C 3.687212 3.108553 2.562127 3.122701 3.617259 32 H 3.127983 4.450989 5.212386 6.617886 7.617169 33 H 1.081244 2.861011 3.568714 4.865772 5.897270 34 H 4.335667 2.645387 1.922131 2.490665 3.086596 35 H 4.918037 2.741131 2.168020 1.093868 2.154976 36 H 8.122765 5.740782 5.873914 4.948540 5.670227 37 H 8.602462 6.556032 6.818580 6.309101 7.042888 38 H 10.072629 8.347134 8.557915 8.273232 8.858803 39 H 8.584554 7.288377 6.941014 7.071833 7.207968 40 H 6.808610 5.140646 4.623472 4.607138 4.783070 41 H 3.970258 3.816183 2.721610 3.860876 3.815886 42 H 5.524644 6.125745 5.433412 6.173207 6.063935 43 H 5.035142 5.072373 4.697159 5.094524 5.353360 44 H 2.733463 1.091618 2.187443 2.819795 4.228732 45 H 3.303235 1.091627 2.176945 2.727302 4.170506 46 H 6.043472 4.214235 2.777019 2.166497 1.092320 47 H 6.835222 4.710588 3.511553 2.171928 1.093104 48 H 5.862046 4.238169 2.825424 2.173076 1.092767 16 17 18 19 20 16 C 0.000000 17 C 2.431623 0.000000 18 C 2.227464 1.370999 0.000000 19 C 7.736359 6.608856 5.697933 0.000000 20 C 3.594305 2.534658 1.468995 4.229056 0.000000 21 C 4.719733 3.027738 2.501744 3.716786 1.401855 22 C 5.975358 4.404671 3.772607 2.451498 2.423118 23 C 6.323213 5.204583 4.268540 1.429409 2.799649 24 C 5.539654 4.940974 3.761889 2.452561 2.423055 25 C 4.156379 3.761136 2.484640 3.718523 1.401186 26 C 3.860970 6.241580 5.754917 10.299002 6.765004 27 C 4.871120 7.235905 6.555865 10.538344 7.375602 28 C 6.125568 8.527825 7.908368 11.874756 8.755537 29 C 6.573552 8.983061 8.551307 12.920759 9.549330 30 C 5.867246 8.209475 7.960312 12.735954 9.093661 31 C 4.525113 6.847377 6.607008 11.493012 7.764078 32 H 6.735176 7.892912 7.003449 8.833098 7.089068 33 H 5.726483 7.628196 7.211737 11.267861 8.068001 34 H 2.449566 4.198739 3.183557 7.107839 3.791260 35 H 2.118436 4.258910 4.329380 9.799928 5.699444 36 H 3.490678 1.080482 2.214038 6.603253 2.937888 37 H 4.826026 2.740303 2.728012 4.582678 2.161647 38 H 6.864279 5.069479 4.647645 2.671667 3.407081 39 H 6.182122 5.880486 4.631884 2.674050 3.406836 40 H 3.775604 4.030308 2.683511 4.593680 2.150360 41 H 4.889166 7.135443 6.279153 9.776194 6.912370 42 H 7.638321 10.050143 9.628228 13.939382 10.620217 43 H 6.511212 8.767378 8.659934 13.627654 9.867925 44 H 3.387681 5.143673 5.010862 9.886019 6.130863 45 H 2.546753 3.914341 3.528720 8.130767 4.476519 46 H 2.764438 4.797599 4.187266 8.567067 5.081840 47 H 2.690174 4.481030 4.391436 9.422102 5.575035 48 H 3.434112 5.704287 5.400870 10.235879 6.523118 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410545 1.401557 0.000000 24 C 2.787522 2.425177 1.400518 0.000000 25 C 2.413519 2.788079 2.410897 1.385694 0.000000 26 C 8.036682 9.079585 9.037020 7.929350 6.717192 27 C 8.706400 9.616285 9.374644 8.153937 7.067125 28 C 10.089291 10.999850 10.734678 9.492551 8.429606 29 C 10.846321 11.856572 11.718119 10.530927 9.386699 30 C 10.325058 11.434881 11.458962 10.366296 9.133646 31 C 8.970293 10.103554 10.188187 9.147312 7.883354 32 H 7.860637 8.306879 8.037864 7.276006 6.770791 33 H 9.090071 10.050096 10.100722 9.190610 8.136107 34 H 5.119233 6.010879 5.855774 4.738072 3.548850 35 H 6.800209 8.069937 8.399334 7.541938 6.166915 36 H 2.929635 4.249381 5.271445 5.283482 4.287491 37 H 1.085247 2.133322 3.389050 3.872516 3.401753 38 H 2.147733 1.084692 2.156955 3.407005 3.872732 39 H 3.872275 3.407345 2.156212 1.084766 2.148410 40 H 3.394942 3.872298 3.394859 2.143794 1.084244 41 H 8.260897 9.056131 8.683154 7.410587 6.425058 42 H 11.924004 12.923383 12.756358 11.548759 10.426230 43 H 11.052533 12.214591 12.322048 11.275566 10.010322 44 H 7.095988 8.254158 8.566674 7.788150 6.551633 45 H 5.417838 6.520378 6.820851 6.100662 4.908417 46 H 6.437961 7.423376 7.301230 6.143631 4.914583 47 H 6.772182 7.925941 8.079124 7.113589 5.803460 48 H 7.827939 8.929588 8.929301 7.816444 6.535161 26 27 28 29 30 26 C 0.000000 27 C 1.394884 0.000000 28 C 2.408819 1.386267 0.000000 29 C 2.826185 2.428832 1.385970 0.000000 30 C 2.443848 2.786378 2.383035 1.390733 0.000000 31 C 1.395827 2.380403 2.724092 2.395123 1.384803 32 H 5.647340 5.636967 6.471307 7.242177 7.251015 33 H 3.123081 3.608535 4.018179 4.037007 3.597849 34 H 3.194441 3.608244 4.993346 5.875327 5.633191 35 H 2.758760 4.037014 4.994169 5.048861 4.095647 36 H 7.295411 8.311863 9.598463 10.022695 9.204192 37 H 8.337193 9.147784 10.517130 11.160053 10.514426 38 H 10.058197 10.640197 12.025772 12.852941 12.385203 39 H 8.154525 8.194740 9.479889 10.611131 10.588126 40 H 5.896889 6.130788 7.471098 8.477512 8.316402 41 H 2.146020 1.082848 2.148825 3.405130 3.869153 42 H 3.910094 3.404622 2.146952 1.084135 2.164832 43 H 3.410906 3.870295 3.381210 2.164873 1.084471 44 H 2.730378 3.975632 4.912030 4.967088 4.035626 45 H 3.459193 4.487448 5.711469 6.131588 5.426101 46 H 3.320259 3.652717 4.737140 5.443225 5.225648 47 H 4.006206 4.725904 5.640679 5.962805 5.409294 48 H 2.663689 3.188431 3.928211 4.238805 3.852729 31 32 33 34 35 31 C 0.000000 32 H 6.504176 0.000000 33 H 3.107576 4.159415 0.000000 34 H 4.433152 4.956893 4.914257 0.000000 35 H 2.824347 7.117113 4.793609 3.491836 0.000000 36 H 7.844458 8.693794 8.556166 5.240225 5.202371 37 H 9.136921 8.318746 9.274058 5.647740 6.812614 38 H 11.038174 9.061845 10.895419 7.034669 8.939686 39 H 9.445763 7.330202 9.458494 5.023921 8.080960 40 H 7.124971 6.409517 7.539583 2.761727 5.623622 41 H 3.368418 5.282322 4.154057 3.166148 4.518245 42 H 3.389589 8.028167 4.803984 6.929075 6.056396 43 H 2.135142 8.043877 4.123512 6.554358 4.566994 44 H 2.794811 5.150952 2.700558 3.634097 2.571043 45 H 4.099428 4.583105 3.797372 2.546945 3.019362 46 H 4.247524 7.381856 6.215627 2.660976 3.061629 47 H 4.429224 8.572156 6.826822 3.898500 2.516922 48 H 3.068038 7.874849 5.718252 3.755880 2.475487 36 37 38 39 40 36 H 0.000000 37 H 2.309791 0.000000 38 H 4.711002 2.459105 0.000000 39 H 6.297936 4.957228 4.301636 0.000000 40 H 4.758489 4.297624 4.956963 2.475018 0.000000 41 H 8.212456 8.813335 10.101724 7.349398 5.443898 42 H 11.085784 12.243365 13.924944 11.587809 9.496987 43 H 9.712466 11.158296 13.133477 11.549967 9.235123 44 H 6.035479 7.107309 9.063372 8.302732 6.105583 45 H 4.820487 5.518051 7.340373 6.673102 4.593398 46 H 5.809079 6.874583 8.449563 6.370161 4.033686 47 H 5.371561 6.959813 8.856477 7.532036 5.145168 48 H 6.700722 8.107892 9.919812 8.082200 5.696087 41 42 43 44 45 41 H 0.000000 42 H 4.289812 0.000000 43 H 4.953135 2.524476 0.000000 44 H 4.460645 5.966554 4.515037 0.000000 45 H 4.563228 7.190322 6.075280 1.773782 0.000000 46 H 3.491750 6.399601 6.061254 4.762667 4.396102 47 H 4.894110 6.878143 5.989765 4.917865 4.818069 48 H 3.550798 5.136840 4.551059 4.417291 4.731746 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774019 1.771984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310724 0.0724231 0.0655637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9858762031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000435 -0.000206 0.000405 Rot= 1.000000 0.000010 -0.000010 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2647 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2787 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190442 A.U. after 7 cycles NFock= 7 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 -0.000019298 -0.000003785 -0.000002736 2 9 0.000009264 -0.000004934 -0.000001190 3 9 0.000018884 -0.000005149 -0.000008379 4 8 0.000008763 -0.000028909 0.000037888 5 7 0.000008096 0.000040882 -0.000010413 6 7 0.000010762 -0.000014830 0.000016147 7 7 0.000012686 0.000011466 -0.000007839 8 7 -0.000018567 0.000002996 -0.000015770 9 7 0.000005285 0.000004670 0.000003013 10 6 -0.000025109 -0.000004267 -0.000001803 11 6 -0.000007855 -0.000023127 0.000006330 12 6 -0.000009916 -0.000031817 -0.000006865 13 6 -0.000026897 0.000030305 -0.000006278 14 6 -0.000010855 0.000011497 0.000001130 15 6 0.000013139 0.000004342 -0.000001585 16 6 0.000054511 -0.000003998 -0.000003675 17 6 0.000003022 0.000009714 0.000001062 18 6 -0.000002506 -0.000006016 0.000003725 19 6 -0.000007924 -0.000010683 -0.000004342 20 6 -0.000005908 0.000000394 0.000005799 21 6 -0.000001981 -0.000001979 -0.000004817 22 6 0.000005128 -0.000002027 0.000003686 23 6 -0.000004144 0.000007214 -0.000000456 24 6 0.000006353 -0.000001060 -0.000000642 25 6 0.000007698 -0.000000987 0.000001757 26 6 0.000001414 -0.000002969 0.000009907 27 6 0.000003172 0.000000058 -0.000001373 28 6 -0.000022961 0.000005779 0.000023499 29 6 0.000001208 0.000003041 -0.000007051 30 6 0.000005534 -0.000001517 -0.000005910 31 6 -0.000006179 -0.000001279 0.000015936 32 1 -0.000001407 0.000001169 0.000000554 33 1 0.000000961 0.000006329 0.000003329 34 1 0.000004792 0.000014114 -0.000031224 35 1 -0.000005756 -0.000006595 -0.000002208 36 1 0.000002677 0.000000430 0.000000137 37 1 -0.000000190 -0.000004241 0.000001311 38 1 -0.000002501 0.000000035 -0.000001553 39 1 -0.000001067 0.000000200 -0.000000622 40 1 -0.000001907 0.000000820 -0.000000440 41 1 0.000003626 0.000000897 -0.000005207 42 1 -0.000001844 0.000001800 0.000001050 43 1 -0.000000064 0.000000620 0.000000375 44 1 0.000001406 0.000003128 -0.000000742 45 1 0.000001976 0.000000016 -0.000001683 46 1 -0.000003998 -0.000001519 -0.000000746 47 1 -0.000002528 0.000000243 0.000000472 48 1 0.000001004 -0.000000470 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054511 RMS 0.000011224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034519 RMS 0.000005555 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= -3.11D-07 DEPred=-3.27D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.55D-03 DXMaxT set to 5.00D-02 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00254 0.00279 0.00334 0.00761 0.00951 Eigenvalues --- 0.01081 0.01150 0.01299 0.01569 0.01637 Eigenvalues --- 0.01801 0.01876 0.02028 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02159 0.02183 0.02183 Eigenvalues --- 0.02188 0.02211 0.02213 0.02219 0.02236 Eigenvalues --- 0.02241 0.02252 0.02256 0.02265 0.02269 Eigenvalues --- 0.02375 0.02408 0.02502 0.02518 0.03062 Eigenvalues --- 0.03322 0.04444 0.04711 0.05081 0.05460 Eigenvalues --- 0.05584 0.05591 0.05643 0.05834 0.06091 Eigenvalues --- 0.07047 0.08139 0.08355 0.09621 0.12702 Eigenvalues --- 0.14797 0.15747 0.15919 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16115 0.16379 0.18055 Eigenvalues --- 0.18920 0.19563 0.20456 0.22018 0.22126 Eigenvalues --- 0.22350 0.22849 0.23201 0.23489 0.23607 Eigenvalues --- 0.23847 0.24124 0.24627 0.24891 0.24971 Eigenvalues --- 0.24994 0.25013 0.25118 0.25444 0.25868 Eigenvalues --- 0.27333 0.27783 0.29148 0.29912 0.30249 Eigenvalues --- 0.31162 0.32789 0.33493 0.34433 0.34495 Eigenvalues --- 0.34524 0.34595 0.34651 0.34806 0.35326 Eigenvalues --- 0.35418 0.35438 0.35456 0.35482 0.35494 Eigenvalues --- 0.35659 0.35812 0.35864 0.35929 0.36069 Eigenvalues --- 0.38353 0.39182 0.40953 0.41712 0.42448 Eigenvalues --- 0.43036 0.43330 0.45519 0.45669 0.46732 Eigenvalues --- 0.46785 0.46928 0.47010 0.47530 0.47691 Eigenvalues --- 0.47964 0.48131 0.48743 0.50913 0.52330 Eigenvalues --- 0.52988 0.54078 0.54432 0.56828 0.59443 Eigenvalues --- 0.63403 0.64045 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.99237899D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10336 -0.07529 0.19273 -0.11693 -0.09526 RFO-DIIS coefs: -0.02961 0.02280 -0.00180 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032430 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28130 0.00001 0.00001 0.00004 0.00005 3.28134 R2 3.23892 0.00000 -0.00002 0.00002 0.00001 3.23893 R3 2.55884 -0.00001 -0.00000 -0.00001 -0.00001 2.55883 R4 2.53358 0.00002 -0.00000 0.00002 0.00002 2.53360 R5 2.64626 0.00002 0.00002 0.00001 0.00003 2.64629 R6 1.84344 -0.00003 -0.00001 -0.00006 -0.00007 1.84337 R7 2.54771 0.00001 -0.00001 0.00001 0.00001 2.54772 R8 2.54357 -0.00001 0.00002 -0.00002 -0.00000 2.54357 R9 2.72647 0.00001 0.00004 -0.00001 0.00003 2.72650 R10 2.49555 -0.00001 -0.00000 -0.00001 -0.00001 2.49554 R11 2.56461 0.00000 0.00001 -0.00000 0.00001 2.56462 R12 2.49353 0.00000 -0.00000 -0.00000 -0.00001 2.49352 R13 2.46314 -0.00002 0.00001 -0.00003 -0.00002 2.46312 R14 2.60273 0.00001 0.00000 0.00002 0.00002 2.60275 R15 2.19593 0.00000 0.00001 -0.00000 0.00001 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04326 -0.00000 -0.00001 0.00000 -0.00001 2.04325 R18 2.93400 -0.00002 0.00004 -0.00007 -0.00003 2.93397 R19 2.06286 0.00000 -0.00002 0.00001 -0.00001 2.06285 R20 2.06288 -0.00000 -0.00002 0.00000 -0.00001 2.06286 R21 2.95613 -0.00001 0.00009 -0.00009 0.00001 2.95613 R22 2.87913 -0.00002 0.00004 -0.00008 -0.00004 2.87909 R23 2.89667 -0.00000 -0.00000 -0.00000 -0.00001 2.89667 R24 2.84028 -0.00001 0.00000 -0.00002 -0.00001 2.84027 R25 2.06711 0.00000 -0.00002 0.00001 -0.00001 2.06710 R26 2.06419 -0.00000 -0.00000 -0.00001 -0.00001 2.06418 R27 2.06567 0.00000 -0.00001 0.00001 -0.00000 2.06567 R28 2.06503 0.00000 0.00000 0.00001 0.00001 2.06504 R29 2.59081 -0.00000 0.00001 -0.00001 -0.00000 2.59081 R30 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R31 2.77600 0.00001 0.00001 0.00001 0.00002 2.77601 R32 2.70119 0.00000 -0.00002 0.00001 -0.00001 2.70118 R33 2.64912 -0.00000 0.00002 -0.00001 0.00001 2.64914 R34 2.64786 0.00001 0.00003 0.00000 0.00003 2.64789 R35 2.61651 0.00000 -0.00001 -0.00000 -0.00001 2.61650 R36 2.05082 -0.00000 -0.00001 0.00000 -0.00000 2.05082 R37 2.64856 -0.00000 0.00003 -0.00001 0.00002 2.64858 R38 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00002 -0.00000 0.00001 2.64661 R40 2.61858 -0.00000 -0.00001 -0.00000 -0.00001 2.61857 R41 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63595 R44 2.63773 -0.00001 0.00001 -0.00003 -0.00002 2.63771 R45 2.61966 -0.00001 0.00000 -0.00001 -0.00001 2.61966 R46 2.04629 -0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61910 0.00000 0.00001 0.00001 0.00002 2.61912 R48 2.62811 -0.00000 -0.00001 0.00000 -0.00001 2.62809 R49 2.04872 -0.00000 0.00001 -0.00000 0.00000 2.04872 R50 2.61690 0.00001 0.00000 0.00001 0.00001 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.86109 -0.00000 0.00008 -0.00007 0.00001 1.86110 A3 1.91396 0.00001 0.00000 0.00002 0.00002 1.91398 A4 2.10682 -0.00001 -0.00003 -0.00003 -0.00006 2.10676 A5 2.26167 0.00000 0.00002 0.00001 0.00003 2.26171 A6 1.78631 -0.00001 -0.00001 -0.00003 -0.00004 1.78627 A7 1.78419 -0.00001 -0.00001 -0.00002 -0.00003 1.78416 A8 1.96098 0.00000 -0.00002 0.00003 0.00000 1.96098 A9 2.01184 0.00001 0.00002 0.00003 0.00005 2.01189 A10 2.12095 -0.00001 -0.00001 -0.00001 -0.00002 2.12093 A11 2.15037 -0.00001 -0.00000 -0.00002 -0.00002 2.15035 A12 1.92847 0.00000 0.00000 0.00000 0.00001 1.92847 A13 2.14575 0.00000 -0.00002 0.00002 0.00001 2.14576 A14 2.20894 -0.00001 0.00001 -0.00003 -0.00001 2.20893 A15 1.96612 0.00000 0.00003 -0.00001 0.00002 1.96614 A16 1.90313 -0.00000 0.00004 -0.00002 0.00002 1.90315 A17 1.85550 -0.00000 -0.00000 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0.00000 -0.00001 0.00000 -0.00001 0.00003 D116 3.14079 0.00000 -0.00000 0.00001 0.00001 3.14079 D117 -0.00019 -0.00000 0.00000 0.00001 0.00001 -0.00019 D118 -3.14086 -0.00000 -0.00000 0.00001 0.00001 -3.14085 D119 -3.14093 -0.00000 -0.00001 -0.00000 -0.00001 -3.14094 D120 0.00160 -0.00000 -0.00001 -0.00000 -0.00001 0.00158 D121 3.13848 0.00000 -0.00003 0.00002 -0.00002 3.13847 D122 0.00001 -0.00000 0.00004 -0.00002 0.00002 0.00003 D123 -0.00402 0.00000 -0.00003 0.00002 -0.00001 -0.00403 D124 3.14069 -0.00000 0.00004 -0.00002 0.00002 3.14071 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001986 0.000006 NO RMS Displacement 0.000324 0.000004 NO Predicted change in Energy=-2.472671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962123 7.972462 6.685985 2 9 0 -2.017120 10.803464 2.800229 3 9 0 2.367781 9.393310 -0.053761 4 8 0 1.083196 8.432090 4.456936 5 7 0 1.115143 11.191017 5.098767 6 7 0 2.098412 10.918668 5.980034 7 7 0 2.727707 12.578513 4.578274 8 7 0 -0.485005 7.382023 6.488984 9 7 0 3.759011 4.216168 11.981552 10 6 0 3.039277 11.775451 5.627004 11 6 0 1.508636 12.177304 4.271655 12 6 0 -0.112603 10.433226 5.107249 13 6 0 -0.056941 9.194125 4.173403 14 6 0 -1.349339 8.335414 4.371935 15 6 0 -1.353057 7.109456 3.451803 16 6 0 -1.469662 7.889840 5.802324 17 6 0 -2.182096 7.279209 8.045634 18 6 0 -0.861733 7.036109 7.767819 19 6 0 2.978041 4.698298 11.268833 20 6 0 0.125486 6.445054 8.681067 21 6 0 -0.111563 6.374531 10.060941 22 6 0 0.817823 5.801021 10.912073 23 6 0 2.015375 5.289936 10.393375 24 6 0 2.267589 5.363695 9.017724 25 6 0 1.328912 5.936516 8.174580 26 6 0 0.057218 9.651106 2.724495 27 6 0 1.174601 9.305755 1.964301 28 6 0 1.282600 9.741108 0.652611 29 6 0 0.310090 10.521586 0.047620 30 6 0 -0.809277 10.873756 0.794023 31 6 0 -0.914901 10.437454 2.104052 32 1 0 3.983756 11.826039 6.151680 33 1 0 0.881952 12.567074 3.481447 34 1 0 0.929450 8.011359 5.323475 35 1 0 -2.212440 8.964017 4.134341 36 1 0 -2.732136 7.070932 8.952011 37 1 0 -1.023402 6.787924 10.479763 38 1 0 0.628351 5.753063 11.979011 39 1 0 3.195599 4.969583 8.617483 40 1 0 1.519216 5.988512 7.108436 41 1 0 1.954797 8.700016 2.408075 42 1 0 0.430213 10.843647 -0.980581 43 1 0 -1.602550 11.481958 0.373445 44 1 0 -0.937612 11.088572 4.821759 45 1 0 -0.265132 10.108159 6.138122 46 1 0 -0.464681 6.500575 3.634021 47 1 0 -2.240754 6.497879 3.633032 48 1 0 -1.355464 7.416037 2.402923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899664 0.000000 3 F 8.709240 5.418593 0.000000 4 O 4.641608 4.240290 4.787535 0.000000 5 N 5.431617 3.904426 5.599053 2.832781 0.000000 6 N 5.898095 5.202118 6.229442 3.087647 1.348193 7 N 7.617895 5.368951 5.633011 4.462283 2.190074 8 N 2.554122 5.259329 7.415603 2.773286 4.359084 9 N 9.344861 12.690661 13.175245 9.030716 10.149448 10 C 7.183382 5.873888 6.196498 4.046403 2.079156 11 C 6.595254 4.059986 5.215168 3.773852 1.345999 12 C 4.082589 3.014399 5.819772 2.420204 1.442802 13 C 4.030585 2.884074 4.877281 1.400357 2.493523 14 C 2.843877 3.001243 5.875619 2.435939 3.841409 15 C 3.714001 3.809361 5.599072 2.948726 5.046152 16 C 1.736411 4.219181 7.161014 2.936186 4.251351 17 C 1.713968 6.321540 9.527382 4.986985 5.904071 18 C 2.541409 6.340728 8.784262 4.085763 5.319318 19 C 8.185853 11.573329 12.272599 7.995847 9.148524 20 C 3.980786 7.626976 9.487745 4.765375 6.027973 21 C 4.697809 8.715764 10.842848 6.088174 7.023284 22 C 6.071488 9.943005 11.642870 6.975796 7.933157 23 C 6.761373 10.213514 11.229626 6.781105 7.979100 24 C 6.292262 9.306292 9.926715 5.623044 7.116462 25 C 4.977346 7.985409 8.985225 4.484321 6.092299 26 C 5.256203 2.374140 3.622687 2.353718 3.021208 27 C 6.417512 3.623395 2.346043 2.642892 3.658227 28 C 7.586000 4.077869 1.340724 4.028174 4.679592 29 C 7.827726 3.615552 2.348910 4.940218 5.158520 30 C 6.911402 2.342796 3.606127 4.791672 4.725978 31 C 5.591190 1.354073 4.064775 3.681024 3.695572 32 H 7.961205 6.948985 6.858355 4.775384 3.121028 33 H 6.793853 3.461069 4.977767 4.253255 2.136267 34 H 4.123383 4.779634 5.735264 0.975470 3.192993 35 H 2.838326 2.280695 6.221167 3.353839 4.118550 36 H 2.449596 7.231007 10.606909 6.051050 6.828188 37 H 4.422050 8.722802 11.368522 6.589043 7.274320 38 H 6.770034 10.805328 12.691123 7.997855 8.783284 39 H 7.117971 9.749207 9.769601 5.810451 7.444185 40 H 4.919037 7.365465 7.975573 3.632029 5.591789 41 H 6.557892 4.511585 2.590724 2.242611 3.761639 42 H 8.861596 4.503952 2.591649 5.984028 6.127664 43 H 7.349365 2.553724 4.506493 5.761061 5.458862 44 H 4.157419 2.309373 6.129456 3.357627 2.073893 45 H 3.483550 3.833333 6.766287 2.730125 2.039117 46 H 4.209294 4.649746 5.476357 2.608422 5.161548 47 H 3.466308 4.391086 6.573778 3.933019 5.952812 48 H 4.608209 3.474235 4.879289 3.346401 5.255659 6 7 8 9 10 6 N 0.000000 7 N 2.261864 0.000000 8 N 4.409187 6.401238 0.000000 9 N 9.148734 11.216102 7.629065 0.000000 10 C 1.320581 1.357137 5.697875 9.901569 0.000000 11 C 2.202399 1.319515 5.646758 11.308687 2.083583 12 C 2.426107 3.598532 3.370120 10.044762 3.464976 13 C 3.299016 4.401394 2.971340 10.015425 4.285179 14 C 4.598497 5.888019 2.477483 10.048369 5.715680 15 C 5.728411 6.916081 3.170532 10.356688 6.767246 16 C 4.683646 6.410918 1.303429 8.889193 5.954767 17 C 5.986245 8.013201 2.305179 7.756960 7.302651 18 C 5.199318 7.333180 1.377316 6.859949 6.500949 19 C 8.212073 10.340408 6.483983 1.162039 9.050971 20 C 5.585807 7.824564 2.460862 5.391071 6.799310 21 C 6.495150 8.752742 3.730064 4.829971 7.665346 22 C 7.221858 9.470959 4.874490 3.508010 8.280134 23 C 7.153118 9.351266 5.086551 2.591439 8.113481 24 C 6.333554 8.483751 4.247935 3.510760 7.294045 25 C 5.498182 7.681548 2.867232 4.833014 6.596109 26 C 4.046199 4.374668 4.428783 11.354952 4.672267 27 C 4.425045 4.467207 5.189200 11.529458 4.794977 28 C 5.516669 5.054704 6.538575 12.845330 5.654118 29 C 6.208809 5.531966 7.209729 13.930976 6.336416 30 C 5.945703 5.453165 6.688043 13.796867 6.243567 31 C 4.933038 4.896377 5.361724 12.574373 5.462321 32 H 2.099358 2.149298 6.311329 9.588956 1.081612 33 H 3.231092 2.147085 6.148057 12.258340 3.143904 34 H 3.201561 4.964671 1.937823 8.169448 4.325724 35 H 5.080422 6.137322 3.321306 10.944361 6.141070 36 H 6.853606 8.903534 3.348564 7.711213 8.154593 37 H 6.859762 9.079060 4.070522 5.633895 8.057919 38 H 8.051850 10.284210 5.833822 3.487562 9.079081 39 H 6.599361 8.627279 4.888479 3.493141 7.435539 40 H 5.090697 7.161724 2.518432 5.648465 6.163918 41 H 4.207366 4.511086 4.933918 10.724344 4.582128 42 H 7.158120 6.260121 8.283409 14.933897 7.164891 43 H 6.741532 6.134668 7.447025 14.706672 7.016593 44 H 3.253907 3.964061 4.089376 10.979565 4.115321 45 H 2.503649 4.182447 2.757401 9.222525 3.736338 46 H 5.620745 6.929957 2.988006 9.630128 6.638827 47 H 6.624210 7.909059 3.467106 10.530963 7.727058 48 H 6.082221 6.932215 4.177888 11.320210 6.979466 11 12 13 14 15 11 C 0.000000 12 C 2.523577 0.000000 13 C 3.370466 1.552590 0.000000 14 C 4.789384 2.543819 1.564318 0.000000 15 C 5.877460 3.914930 2.558607 1.532850 0.000000 16 C 5.440180 2.965393 2.519985 1.503006 2.479424 17 C 7.201094 4.781708 4.814287 3.912176 4.671124 18 C 6.653849 4.379524 4.269022 3.668512 4.344510 19 C 10.346747 8.966972 8.931332 8.917513 9.256243 20 C 7.363064 5.360446 5.282963 4.931246 5.474734 21 C 8.355421 6.404067 6.528108 6.143447 6.764771 22 C 9.231975 7.484583 7.595264 7.341195 7.879108 23 C 9.228655 7.676252 7.630545 7.540157 7.927320 24 C 8.338252 6.830613 6.598718 6.595198 6.865583 25 C 7.362918 5.630886 5.342473 5.233340 5.556380 26 C 3.298787 2.513576 1.523548 2.534464 2.996305 27 C 3.698818 3.578576 2.531658 3.620571 3.664076 28 C 4.368481 4.719048 3.806513 4.768275 4.659159 29 C 4.692589 5.078023 4.349592 5.121791 5.098740 30 C 4.377886 4.391280 3.848036 4.419989 4.639984 31 C 3.687698 3.108519 2.562065 3.122595 3.617179 32 H 3.127955 4.450946 5.212272 6.617692 7.616894 33 H 1.081241 2.861063 3.568909 4.866064 5.897605 34 H 4.335538 2.645386 1.922126 2.490647 3.086491 35 H 4.918381 2.741248 2.168099 1.093863 2.154947 36 H 8.121879 5.740137 5.873645 4.948549 5.670593 37 H 8.602165 6.556042 6.818653 6.309242 7.043030 38 H 10.072195 8.347098 8.557923 8.273295 8.858841 39 H 8.583898 7.288163 6.940865 7.071772 7.207883 40 H 6.807980 5.140336 4.623271 4.607059 4.783036 41 H 3.970331 3.816241 2.721693 3.860957 3.815907 42 H 5.525181 6.125746 5.433396 6.173124 6.063849 43 H 5.035775 5.072345 4.697102 5.094387 5.353253 44 H 2.733511 1.091615 2.187436 2.819883 4.228799 45 H 3.303227 1.091619 2.176906 2.727186 4.170385 46 H 6.043659 4.214274 2.777121 2.166512 1.092315 47 H 6.835323 4.710552 3.511522 2.171896 1.093104 48 H 5.862158 4.238103 2.825308 2.173086 1.092771 16 17 18 19 20 16 C 0.000000 17 C 2.431640 0.000000 18 C 2.227466 1.370999 0.000000 19 C 7.736325 6.608867 5.697923 0.000000 20 C 3.594310 2.534665 1.469003 4.229037 0.000000 21 C 4.719790 3.027708 2.501770 3.716774 1.401863 22 C 5.975390 4.404659 3.772623 2.451493 2.423117 23 C 6.323190 5.204599 4.268537 1.429401 2.799638 24 C 5.539608 4.941037 3.761900 2.452547 2.423072 25 C 4.156331 3.761200 2.484650 3.718496 1.401204 26 C 3.860888 6.241390 5.754807 10.298895 6.764923 27 C 4.871075 7.235808 6.555820 10.538282 7.375582 28 C 6.125495 8.527711 7.908310 11.874705 8.755512 29 C 6.573448 8.982885 8.551210 12.920691 9.549272 30 C 5.867107 8.209218 7.960158 12.735843 9.093550 31 C 4.524965 6.847093 6.606832 11.492872 7.763941 32 H 6.734648 7.891671 7.002436 8.831841 7.087951 33 H 5.726525 7.627694 7.211449 11.267414 8.067678 34 H 2.449450 4.198561 3.183436 7.107768 3.791186 35 H 2.118429 4.258839 4.329365 9.799919 5.699455 36 H 3.490699 1.080482 2.214031 6.603270 2.937880 37 H 4.826158 2.740240 2.728072 4.582653 2.161669 38 H 6.864324 5.069437 4.647655 2.671689 3.407075 39 H 6.182045 5.880560 4.631890 2.674058 3.406853 40 H 3.775496 4.030378 2.683498 4.593662 2.150368 41 H 4.889195 7.135450 6.279194 9.776185 6.912428 42 H 7.638213 10.049972 9.628134 13.939329 10.620166 43 H 6.511045 8.767067 8.659743 13.627521 9.867781 44 H 3.387695 5.143283 5.010737 9.885985 6.130799 45 H 2.546487 3.913606 3.528362 8.130741 4.476326 46 H 2.764341 4.797720 4.187211 8.566848 5.081737 47 H 2.690346 4.481626 4.391793 9.422301 5.575351 48 H 3.434161 5.704580 5.400947 10.235709 6.523121 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410544 1.401566 0.000000 24 C 2.787553 2.425208 1.400524 0.000000 25 C 2.413541 2.788089 2.410881 1.385688 0.000000 26 C 8.036658 9.079543 9.036919 7.929210 6.717054 27 C 8.706427 9.616292 9.374593 8.153848 7.067047 28 C 10.089312 10.999857 10.734634 9.492474 8.429536 29 C 10.846310 11.856553 11.718054 10.530831 9.386604 30 C 10.324999 11.434816 11.458850 10.366153 9.133499 31 C 8.970216 10.103468 10.188048 9.147138 7.883175 32 H 7.859574 8.305740 8.036613 7.274705 6.769550 33 H 9.089797 10.049766 10.100304 9.190159 8.135698 34 H 5.119228 6.010863 5.855702 4.737954 3.548709 35 H 6.800273 8.069987 8.399333 7.541910 6.166884 36 H 2.929523 4.249321 5.271465 5.283581 4.287588 37 H 1.085245 2.133302 3.389040 3.872545 3.401785 38 H 2.147717 1.084692 2.156980 3.407041 3.872743 39 H 3.872308 3.407382 2.156234 1.084767 2.148405 40 H 3.394958 3.872307 3.394850 2.143791 1.084243 41 H 8.260997 9.056205 8.683163 7.410556 6.425048 42 H 11.923998 12.923372 12.756305 11.548677 10.426148 43 H 11.052440 12.214497 12.321911 11.275401 10.010150 44 H 7.096025 8.254191 8.566634 7.788046 6.551505 45 H 5.417755 6.520340 6.820789 6.100551 4.908232 46 H 6.437848 7.423222 7.301040 6.143456 4.914449 47 H 6.772495 7.926218 8.079356 7.113820 5.803731 48 H 7.827980 8.929563 8.929176 7.816279 6.535050 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408810 1.386263 0.000000 29 C 2.826188 2.428845 1.385978 0.000000 30 C 2.443851 2.786386 2.383031 1.390727 0.000000 31 C 1.395817 2.380397 2.724076 2.395119 1.384808 32 H 5.647445 5.637138 6.471703 7.242718 7.251517 33 H 3.123465 3.608819 4.018571 4.037600 3.598587 34 H 3.194411 3.608270 4.993368 5.875329 5.633154 35 H 2.758823 4.037067 4.994159 5.048808 4.095570 36 H 7.295187 8.311746 9.598333 10.022491 9.203892 37 H 8.337250 9.147885 10.517218 11.160109 10.514440 38 H 10.058181 10.640227 12.025801 12.852945 12.385162 39 H 8.154349 8.194611 9.479778 10.611006 10.587956 40 H 5.896692 6.130660 7.470987 8.477373 8.316207 41 H 2.146043 1.082849 2.148808 3.405132 3.869162 42 H 3.910098 3.404637 2.146968 1.084136 2.164823 43 H 3.410906 3.870303 3.381210 2.164871 1.084471 44 H 2.730295 3.975543 4.911903 4.966954 4.035502 45 H 3.459141 4.487478 5.711482 6.131559 5.426014 46 H 3.320462 3.652978 4.737389 5.443443 5.225806 47 H 4.006115 4.725832 5.640521 5.962566 5.409011 48 H 2.663572 3.188206 3.927968 4.238626 3.852623 31 32 33 34 35 31 C 0.000000 32 H 6.504483 0.000000 33 H 3.108244 4.159383 0.000000 34 H 4.433086 4.956460 4.914252 0.000000 35 H 2.824304 7.117139 4.794117 3.491858 0.000000 36 H 7.844128 8.692302 8.555483 5.240027 5.202287 37 H 9.136924 8.317845 9.273909 5.647807 6.812751 38 H 11.038114 9.060771 10.895121 7.034680 8.939752 39 H 9.445559 7.328872 9.457996 5.023775 8.080900 40 H 7.124736 6.408281 7.539140 2.761488 5.623533 41 H 3.368425 5.282354 4.154186 3.166250 4.518357 42 H 3.389585 8.028817 4.804578 6.929085 6.056323 43 H 2.135147 8.044452 4.124306 6.554303 4.566873 44 H 2.794709 5.150962 2.700596 3.634128 2.571277 45 H 4.099311 4.583050 3.797366 2.547007 3.019306 46 H 4.247649 7.381583 6.216037 2.660888 3.061622 47 H 4.428986 8.571896 6.827108 3.898514 2.516734 48 H 3.067960 7.874552 5.718604 3.755645 2.475573 36 37 38 39 40 36 H 0.000000 37 H 2.309523 0.000000 38 H 4.710880 2.459059 0.000000 39 H 6.298065 4.957259 4.301683 0.000000 40 H 4.758613 4.297652 4.956973 2.475015 0.000000 41 H 8.212451 8.813507 10.101822 7.349317 5.443838 42 H 11.085586 12.243422 13.924954 11.587701 9.496866 43 H 9.712101 11.158272 13.133405 11.549780 9.234905 44 H 6.034959 7.107457 9.063452 8.302588 6.105367 45 H 4.819629 5.518042 7.340379 6.672994 4.593136 46 H 5.809275 6.874513 8.449400 6.369967 4.033561 47 H 5.372279 6.960158 8.856742 7.532222 5.145411 48 H 6.701110 8.108030 9.919802 8.081959 5.695916 41 42 43 44 45 41 H 0.000000 42 H 4.289814 0.000000 43 H 4.953144 2.524470 0.000000 44 H 4.460616 5.966413 4.514908 0.000000 45 H 4.563353 7.190298 6.075155 1.773768 0.000000 46 H 3.492042 6.399817 6.061376 4.762783 4.396022 47 H 4.894137 6.877877 5.989429 4.917897 4.817954 48 H 3.550557 5.136658 4.550994 4.417339 4.731602 46 47 48 46 H 0.000000 47 H 1.776076 0.000000 48 H 1.774026 1.771982 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310772 0.0724263 0.0655668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0135598146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000188 0.000021 0.000030 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3128 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190445 A.U. after 6 cycles NFock= 6 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 -0.000009124 0.000005803 0.000001147 2 9 0.000003233 -0.000001662 -0.000003173 3 9 0.000012749 -0.000002383 -0.000006478 4 8 0.000006475 -0.000005854 0.000001075 5 7 -0.000011725 0.000019051 -0.000014247 6 7 0.000004831 0.000007366 0.000008027 7 7 0.000008213 0.000005338 0.000006993 8 7 -0.000015530 0.000003346 -0.000004103 9 7 -0.000003188 -0.000003848 -0.000002560 10 6 0.000004685 -0.000006341 -0.000001716 11 6 -0.000015262 -0.000022451 0.000006372 12 6 -0.000002076 -0.000022103 -0.000004201 13 6 -0.000016853 0.000024725 -0.000008150 14 6 0.000002591 -0.000001146 0.000000556 15 6 0.000005862 0.000001125 0.000000999 16 6 0.000024837 -0.000010641 -0.000000398 17 6 0.000000532 -0.000001142 -0.000007827 18 6 0.000003965 -0.000003240 0.000006875 19 6 0.000008380 0.000005550 0.000007609 20 6 0.000001951 -0.000000118 0.000000515 21 6 0.000000015 -0.000001712 -0.000013385 22 6 0.000010531 -0.000005967 -0.000002722 23 6 -0.000008945 -0.000000840 -0.000001541 24 6 -0.000000689 -0.000001673 0.000006239 25 6 -0.000006979 0.000005808 0.000003280 26 6 0.000002639 -0.000007560 0.000003626 27 6 0.000002894 0.000000196 -0.000000043 28 6 -0.000018392 0.000007175 0.000015837 29 6 0.000007275 -0.000002379 -0.000006796 30 6 0.000001421 -0.000001182 0.000000351 31 6 -0.000003722 0.000007452 0.000009250 32 1 0.000000539 0.000002025 0.000001347 33 1 -0.000001520 0.000003451 -0.000000034 34 1 0.000001205 -0.000000084 -0.000001962 35 1 -0.000001256 0.000000705 -0.000001045 36 1 0.000000725 -0.000000756 -0.000001909 37 1 -0.000000803 -0.000002229 -0.000000041 38 1 0.000000784 -0.000001445 -0.000001692 39 1 -0.000001628 0.000000682 0.000002143 40 1 -0.000001732 0.000001129 -0.000000210 41 1 0.000002168 0.000001474 -0.000002487 42 1 -0.000000522 0.000001185 0.000001783 43 1 0.000000232 0.000000385 0.000000399 44 1 0.000001903 0.000004427 -0.000001790 45 1 0.000001919 0.000001731 0.000004323 46 1 -0.000001202 -0.000001028 -0.000001636 47 1 -0.000002464 -0.000002145 -0.000000132 48 1 0.000001056 -0.000000200 0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024837 RMS 0.000006872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016763 RMS 0.000003419 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= -2.29D-08 DEPred=-2.47D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.82D-03 DXMaxT set to 5.00D-02 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00298 0.00334 0.00758 0.00919 Eigenvalues --- 0.00976 0.01096 0.01336 0.01560 0.01623 Eigenvalues --- 0.01801 0.01877 0.02033 0.02068 0.02078 Eigenvalues --- 0.02139 0.02147 0.02167 0.02183 0.02183 Eigenvalues --- 0.02188 0.02211 0.02212 0.02217 0.02236 Eigenvalues --- 0.02243 0.02253 0.02264 0.02269 0.02307 Eigenvalues --- 0.02379 0.02416 0.02509 0.02519 0.03099 Eigenvalues --- 0.03956 0.04494 0.04725 0.05094 0.05456 Eigenvalues --- 0.05556 0.05598 0.05640 0.05978 0.06476 Eigenvalues --- 0.07045 0.08112 0.08363 0.09603 0.12706 Eigenvalues --- 0.15001 0.15634 0.15811 0.15962 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16020 0.16140 0.16661 0.18094 Eigenvalues --- 0.18861 0.19586 0.20401 0.21859 0.22090 Eigenvalues --- 0.22152 0.22703 0.22931 0.23314 0.23616 Eigenvalues --- 0.23896 0.24527 0.24711 0.24890 0.24970 Eigenvalues --- 0.25005 0.25015 0.25214 0.25808 0.25952 Eigenvalues --- 0.26770 0.27703 0.29166 0.30044 0.30409 Eigenvalues --- 0.30784 0.32175 0.33438 0.34397 0.34440 Eigenvalues --- 0.34525 0.34568 0.34709 0.34795 0.35326 Eigenvalues --- 0.35419 0.35443 0.35455 0.35482 0.35497 Eigenvalues --- 0.35655 0.35837 0.35850 0.35966 0.36052 Eigenvalues --- 0.38898 0.39299 0.41036 0.41711 0.42441 Eigenvalues --- 0.42925 0.43421 0.45513 0.46163 0.46449 Eigenvalues --- 0.46754 0.46896 0.47081 0.47569 0.47712 Eigenvalues --- 0.47948 0.48126 0.49313 0.50930 0.52064 Eigenvalues --- 0.53683 0.54218 0.54668 0.56293 0.59599 Eigenvalues --- 0.63358 0.64850 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.14515916D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11728 0.18255 -0.20028 -0.09955 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036997 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28134 0.00001 0.00003 0.00000 0.00004 3.28138 R2 3.23893 -0.00000 -0.00001 0.00001 0.00000 3.23893 R3 2.55883 -0.00000 -0.00000 -0.00001 -0.00001 2.55881 R4 2.53360 0.00001 0.00001 0.00003 0.00004 2.53364 R5 2.64629 0.00001 -0.00001 0.00005 0.00003 2.64633 R6 1.84337 -0.00000 -0.00007 0.00002 -0.00005 1.84332 R7 2.54772 0.00001 0.00001 0.00002 0.00002 2.54774 R8 2.54357 -0.00002 0.00001 -0.00004 -0.00003 2.54354 R9 2.72650 -0.00000 0.00002 -0.00001 0.00002 2.72652 R10 2.49554 -0.00000 -0.00001 0.00000 -0.00001 2.49553 R11 2.56462 -0.00000 0.00001 -0.00001 0.00000 2.56462 R12 2.49352 0.00001 -0.00000 0.00002 0.00002 2.49354 R13 2.46312 -0.00001 -0.00001 -0.00002 -0.00003 2.46310 R14 2.60275 0.00000 0.00001 -0.00000 0.00001 2.60276 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00001 0.00000 2.04325 R18 2.93397 -0.00001 0.00001 -0.00006 -0.00005 2.93392 R19 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06286 0.00000 -0.00001 0.00001 0.00000 2.06286 R21 2.95613 -0.00000 0.00001 -0.00003 -0.00002 2.95611 R22 2.87909 -0.00001 -0.00002 -0.00003 -0.00005 2.87904 R23 2.89667 -0.00000 -0.00001 0.00001 -0.00000 2.89667 R24 2.84027 -0.00000 0.00000 -0.00002 -0.00002 2.84025 R25 2.06710 0.00000 -0.00000 0.00001 0.00001 2.06711 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00001 2.06417 R27 2.06567 0.00000 -0.00000 0.00001 0.00001 2.06568 R28 2.06504 -0.00000 0.00000 -0.00001 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04182 -0.00000 0.00000 -0.00001 -0.00000 2.04181 R31 2.77601 0.00000 0.00001 -0.00000 0.00001 2.77602 R32 2.70118 0.00001 -0.00001 0.00002 0.00001 2.70119 R33 2.64914 -0.00001 0.00001 -0.00002 -0.00001 2.64913 R34 2.64789 -0.00001 0.00001 -0.00002 -0.00001 2.64789 R35 2.61650 0.00001 -0.00000 0.00001 0.00001 2.61651 R36 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64858 -0.00001 0.00001 -0.00003 -0.00002 2.64856 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64661 -0.00001 0.00001 -0.00001 -0.00001 2.64660 R40 2.61857 0.00001 -0.00000 0.00001 0.00001 2.61858 R41 2.04991 -0.00000 0.00000 -0.00001 -0.00001 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63771 0.00000 -0.00001 0.00000 -0.00001 2.63770 R45 2.61966 -0.00001 -0.00000 -0.00001 -0.00002 2.61964 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61912 -0.00000 0.00001 -0.00001 -0.00000 2.61912 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04872 -0.00000 0.00000 -0.00001 -0.00000 2.04872 R50 2.61691 0.00000 0.00000 0.00000 0.00001 2.61692 R51 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56409 -0.00000 0.00001 -0.00003 -0.00002 1.56407 A2 1.86110 0.00000 -0.00002 0.00005 0.00003 1.86113 A3 1.91398 -0.00000 0.00001 -0.00001 0.00000 1.91398 A4 2.10676 0.00000 -0.00004 0.00003 -0.00001 2.10675 A5 2.26171 -0.00000 0.00003 -0.00003 0.00000 2.26171 A6 1.78627 0.00000 -0.00002 0.00001 -0.00001 1.78626 A7 1.78416 0.00000 -0.00002 0.00000 -0.00001 1.78415 A8 1.96098 0.00000 -0.00001 0.00002 0.00001 1.96100 A9 2.01189 -0.00000 0.00003 -0.00002 0.00001 2.01190 A10 2.12093 0.00000 -0.00001 0.00002 0.00000 2.12093 A11 2.15035 0.00000 -0.00001 -0.00000 -0.00001 2.15033 A12 1.92847 0.00000 -0.00000 0.00001 0.00001 1.92848 A13 2.14576 0.00000 0.00001 0.00001 0.00002 2.14578 A14 2.20893 -0.00000 -0.00001 -0.00002 -0.00003 2.20890 A15 1.96614 -0.00000 0.00001 -0.00002 -0.00001 1.96613 A16 1.90315 -0.00000 0.00001 -0.00007 -0.00006 1.90309 A17 1.85548 -0.00000 -0.00001 0.00001 -0.00000 1.85548 A18 1.92721 0.00000 0.00002 -0.00001 0.00001 1.92722 A19 1.91278 0.00001 -0.00002 0.00006 0.00004 1.91282 A20 1.89668 0.00000 -0.00001 0.00004 0.00003 1.89671 A21 1.91952 0.00000 0.00002 -0.00002 0.00001 1.91953 A22 1.92649 -0.00000 -0.00001 -0.00000 -0.00001 1.92647 A23 1.87001 -0.00000 -0.00005 0.00002 -0.00003 1.86998 A24 1.90937 -0.00000 0.00003 -0.00002 0.00002 1.90939 A25 1.91273 -0.00000 0.00003 -0.00001 0.00002 1.91275 A26 1.92543 0.00000 -0.00002 0.00002 0.00001 1.92544 A27 1.94427 0.00000 -0.00002 0.00004 0.00002 1.94429 A28 1.92800 0.00000 0.00004 -0.00004 -0.00001 1.92799 A29 1.88479 -0.00000 -0.00001 0.00002 0.00001 1.88481 A30 1.91132 -0.00000 0.00002 -0.00003 -0.00001 1.91131 A31 1.90425 0.00000 -0.00003 0.00001 -0.00002 1.90423 A32 1.89010 0.00000 0.00000 0.00001 0.00001 1.89011 A33 1.92166 0.00000 0.00002 0.00001 0.00004 1.92170 A34 1.92828 -0.00000 -0.00003 -0.00000 -0.00003 1.92825 A35 1.93028 -0.00000 0.00001 -0.00000 0.00001 1.93028 A36 1.89752 -0.00000 -0.00001 -0.00001 -0.00001 1.89751 A37 1.89473 -0.00000 0.00001 -0.00000 0.00000 1.89473 A38 1.89053 0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00001 0.00001 0.00000 1.98204 A40 2.14006 -0.00001 -0.00006 -0.00000 -0.00006 2.14000 A41 2.16082 0.00001 0.00007 -0.00001 0.00006 2.16088 A42 1.92758 0.00000 -0.00001 0.00003 0.00002 1.92760 A43 2.10800 -0.00000 0.00001 -0.00001 0.00000 2.10800 A44 2.24730 -0.00000 0.00001 -0.00002 -0.00001 2.24729 A45 1.99000 -0.00001 0.00002 -0.00003 -0.00001 1.98999 A46 2.08801 0.00000 -0.00001 0.00001 -0.00000 2.08801 A47 2.20506 0.00000 -0.00001 0.00003 0.00002 2.20507 A48 2.11593 0.00000 0.00002 0.00001 0.00003 2.11596 A49 2.09265 -0.00000 -0.00002 0.00001 -0.00001 2.09264 A50 2.07461 -0.00000 -0.00000 -0.00002 -0.00002 2.07459 A51 2.10878 0.00000 -0.00000 0.00001 0.00001 2.10879 A52 2.09761 -0.00000 0.00001 0.00000 0.00001 2.09763 A53 2.07662 -0.00000 -0.00001 -0.00001 -0.00002 2.07660 A54 2.09102 0.00000 -0.00000 0.00001 0.00001 2.09103 A55 2.10101 0.00000 -0.00001 0.00000 -0.00001 2.10101 A56 2.09111 -0.00000 0.00001 -0.00001 -0.00000 2.09111 A57 2.09406 0.00000 -0.00000 0.00001 0.00001 2.09407 A58 2.09683 0.00000 -0.00001 0.00001 0.00000 2.09683 A59 2.09229 -0.00000 0.00001 -0.00002 -0.00001 2.09229 A60 2.09144 0.00000 -0.00001 0.00001 0.00000 2.09144 A61 2.09133 -0.00000 0.00001 -0.00001 -0.00000 2.09132 A62 2.10041 0.00000 -0.00000 0.00000 0.00000 2.10042 A63 2.10817 0.00000 0.00001 0.00001 0.00001 2.10818 A64 2.08148 -0.00000 -0.00001 -0.00001 -0.00002 2.08145 A65 2.09351 0.00000 0.00001 0.00001 0.00001 2.09353 A66 2.09908 -0.00000 0.00001 0.00001 0.00002 2.09910 A67 2.14066 -0.00000 -0.00001 -0.00002 -0.00003 2.14063 A68 2.04331 0.00000 0.00000 0.00001 0.00001 2.04332 A69 2.09477 -0.00000 0.00000 -0.00002 -0.00001 2.09476 A70 2.08554 0.00000 0.00001 0.00003 0.00004 2.08558 A71 2.10287 -0.00000 -0.00001 -0.00001 -0.00003 2.10284 A72 2.07157 -0.00000 -0.00000 -0.00002 -0.00002 2.07155 A73 2.07606 -0.00000 0.00001 -0.00001 -0.00000 2.07606 A74 2.13555 0.00000 -0.00000 0.00003 0.00003 2.13558 A75 2.06359 -0.00000 -0.00000 -0.00002 -0.00002 2.06357 A76 2.09847 0.00000 0.00000 0.00002 0.00002 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08211 0.00000 0.00000 0.00001 0.00001 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 0.00000 2.12073 A80 2.08034 -0.00000 -0.00001 -0.00000 -0.00001 2.08033 A81 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 -0.00000 0.00001 0.00001 2.05252 A83 2.14703 -0.00000 -0.00000 -0.00000 -0.00001 2.14703 A84 3.14026 0.00000 -0.00007 0.00007 0.00000 3.14026 A85 3.14332 0.00001 -0.00006 0.00022 0.00016 3.14348 D1 0.00014 -0.00000 -0.00016 0.00005 -0.00011 0.00003 D2 3.11790 -0.00000 -0.00008 0.00006 -0.00003 3.11788 D3 0.00700 0.00000 0.00018 -0.00007 0.00010 0.00711 D4 -3.11061 0.00000 0.00006 -0.00006 0.00001 -3.11061 D5 1.23874 0.00000 -0.00010 0.00015 0.00004 1.23878 D6 -0.86967 0.00000 -0.00015 0.00018 0.00003 -0.86964 D7 -2.96667 -0.00000 -0.00009 0.00015 0.00005 -2.96662 D8 0.00357 -0.00000 0.00004 -0.00005 -0.00001 0.00356 D9 3.10771 -0.00000 0.00000 -0.00014 -0.00014 3.10758 D10 -0.00504 0.00000 -0.00001 0.00001 -0.00000 -0.00504 D11 -3.13858 0.00000 0.00001 0.00002 0.00004 -3.13855 D12 -3.10485 0.00000 0.00003 0.00011 0.00014 -3.10471 D13 0.04479 0.00000 0.00006 0.00012 0.00018 0.04497 D14 -1.58229 -0.00000 0.00012 -0.00006 0.00005 -1.58224 D15 2.55489 0.00000 0.00007 0.00002 0.00009 2.55498 D16 0.51297 0.00000 0.00009 0.00001 0.00009 0.51306 D17 1.51353 -0.00000 0.00007 -0.00017 -0.00010 1.51344 D18 -0.63247 -0.00000 0.00003 -0.00009 -0.00006 -0.63253 D19 -2.67439 -0.00000 0.00004 -0.00010 -0.00006 -2.67445 D20 -0.00108 0.00000 -0.00006 0.00008 0.00002 -0.00106 D21 3.13309 -0.00000 -0.00000 -0.00000 -0.00001 3.13308 D22 -0.00180 -0.00000 0.00005 -0.00007 -0.00002 -0.00182 D23 -3.13583 0.00000 -0.00000 0.00001 0.00001 -3.13583 D24 0.00402 0.00000 -0.00002 0.00003 0.00001 0.00403 D25 3.13720 0.00000 -0.00005 0.00002 -0.00003 3.13717 D26 -0.00730 0.00000 0.00009 -0.00001 0.00008 -0.00722 D27 -3.12474 0.00000 0.00002 -0.00002 -0.00000 -3.12474 D28 0.01302 0.00000 0.00005 -0.00005 0.00000 0.01302 D29 3.13934 -0.00000 -0.00003 0.00001 -0.00002 3.13932 D30 0.90252 0.00000 -0.00013 0.00036 0.00022 0.90274 D31 3.02119 0.00000 -0.00011 0.00033 0.00022 3.02141 D32 -1.14890 0.00001 -0.00010 0.00034 0.00025 -1.14865 D33 3.03501 -0.00000 -0.00010 0.00024 0.00014 3.03515 D34 -1.12950 -0.00000 -0.00008 0.00022 0.00014 -1.12936 D35 0.98359 -0.00000 -0.00006 0.00023 0.00017 0.98376 D36 -1.15937 0.00000 -0.00011 0.00032 0.00021 -1.15916 D37 0.95930 0.00000 -0.00009 0.00029 0.00020 0.95951 D38 3.07240 0.00000 -0.00008 0.00031 0.00023 3.07263 D39 -1.04405 0.00000 0.00003 0.00004 0.00007 -1.04399 D40 1.08431 0.00000 0.00006 -0.00000 0.00006 1.08437 D41 -3.13484 0.00000 0.00008 -0.00001 0.00007 -3.13477 D42 3.12467 0.00000 -0.00001 0.00008 0.00006 3.12473 D43 -1.03015 -0.00000 0.00002 0.00003 0.00006 -1.03010 D44 1.03388 -0.00000 0.00004 0.00003 0.00007 1.03395 D45 1.01930 0.00000 -0.00006 0.00008 0.00002 1.01932 D46 -3.13553 -0.00000 -0.00002 0.00004 0.00002 -3.13551 D47 -1.07149 -0.00000 -0.00000 0.00003 0.00003 -1.07146 D48 -0.01835 -0.00000 -0.00005 0.00007 0.00002 -0.01833 D49 3.14153 0.00000 -0.00012 0.00014 0.00002 3.14155 D50 2.06380 0.00000 -0.00004 0.00006 0.00002 2.06382 D51 -1.05951 0.00000 -0.00011 0.00013 0.00002 -1.05949 D52 -2.11602 0.00000 0.00000 0.00005 0.00005 -2.11597 D53 1.04385 0.00000 -0.00007 0.00012 0.00006 1.04391 D54 1.00304 0.00000 0.00020 0.00002 0.00023 1.00327 D55 3.09922 0.00000 0.00019 0.00002 0.00021 3.09943 D56 -1.09094 0.00000 0.00017 0.00002 0.00019 -1.09075 D57 -1.13495 -0.00000 0.00016 0.00007 0.00023 -1.13472 D58 0.96123 -0.00000 0.00014 0.00007 0.00022 0.96145 D59 3.05425 -0.00000 0.00013 0.00007 0.00020 3.05445 D60 3.08227 0.00000 0.00016 0.00008 0.00024 3.08251 D61 -1.10473 0.00000 0.00015 0.00008 0.00023 -1.10451 D62 0.98829 0.00000 0.00013 0.00008 0.00021 0.98850 D63 2.35997 -0.00000 -0.00040 0.00007 -0.00032 2.35965 D64 -0.80791 -0.00000 -0.00031 0.00008 -0.00023 -0.80814 D65 -1.77556 0.00000 -0.00038 0.00007 -0.00031 -1.77587 D66 1.33975 0.00000 -0.00030 0.00008 -0.00022 1.33953 D67 0.29918 -0.00000 -0.00041 0.00007 -0.00034 0.29885 D68 -2.86869 -0.00000 -0.00033 0.00008 -0.00025 -2.86894 D69 -0.01265 -0.00000 -0.00017 0.00009 -0.00008 -0.01273 D70 -3.13777 -0.00000 -0.00008 0.00003 -0.00005 -3.13782 D71 3.10252 0.00000 -0.00004 0.00007 0.00003 3.10255 D72 -0.02259 0.00000 0.00005 0.00001 0.00005 -0.02254 D73 2.87228 0.00000 0.00024 0.00025 0.00049 2.87277 D74 -0.27169 0.00000 0.00023 0.00025 0.00049 -0.27120 D75 -0.28662 0.00000 0.00015 0.00031 0.00046 -0.28617 D76 2.85259 0.00000 0.00014 0.00031 0.00045 2.85305 D77 3.12785 0.00000 0.00001 0.00002 0.00003 3.12788 D78 -0.03362 0.00000 0.00003 0.00002 0.00005 -0.03356 D79 -0.01139 0.00000 0.00002 0.00001 0.00003 -0.01136 D80 3.11033 0.00000 0.00004 0.00002 0.00006 3.11038 D81 -3.13096 -0.00000 -0.00001 -0.00001 -0.00002 -3.13098 D82 0.00320 -0.00000 -0.00001 -0.00000 -0.00001 0.00319 D83 0.00832 -0.00000 -0.00002 -0.00001 -0.00002 0.00829 D84 -3.14071 -0.00000 -0.00001 0.00000 -0.00001 -3.14072 D85 0.00630 -0.00000 -0.00001 -0.00001 -0.00002 0.00628 D86 3.13824 -0.00000 0.00000 -0.00001 -0.00000 3.13823 D87 -3.11566 -0.00000 -0.00003 -0.00001 -0.00004 -3.11570 D88 0.01628 -0.00000 -0.00001 -0.00001 -0.00003 0.01626 D89 3.14048 -0.00000 0.00000 -0.00002 -0.00002 3.14047 D90 0.00201 -0.00000 -0.00001 -0.00000 -0.00001 0.00200 D91 0.00848 -0.00000 -0.00001 -0.00001 -0.00003 0.00846 D92 -3.12999 -0.00000 -0.00002 -0.00000 -0.00002 -3.13001 D93 3.13968 0.00000 0.00000 0.00002 0.00003 3.13970 D94 0.00105 0.00000 0.00001 0.00001 0.00002 0.00107 D95 -0.00503 0.00000 0.00001 0.00001 0.00002 -0.00501 D96 3.13952 0.00000 0.00001 0.00000 0.00001 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00001 -0.00000 -0.00021 D98 -3.13431 -0.00000 -0.00000 -0.00001 -0.00001 -3.13432 D99 3.13841 0.00000 -0.00000 0.00000 0.00000 3.13841 D100 0.00430 0.00000 -0.00001 -0.00000 -0.00001 0.00430 D101 -3.12474 0.00000 -0.00003 0.00001 -0.00002 -3.12477 D102 0.01306 0.00000 -0.00003 0.00001 -0.00002 0.01304 D103 -0.00044 -0.00000 0.00003 -0.00006 -0.00003 -0.00047 D104 3.13736 -0.00000 0.00004 -0.00006 -0.00002 3.13734 D105 -0.01424 -0.00000 0.00007 -0.00007 -0.00001 -0.01425 D106 3.12415 0.00000 0.00003 0.00002 0.00005 3.12419 D107 -3.13810 0.00000 -0.00000 -0.00000 -0.00001 -3.13810 D108 0.00029 0.00000 -0.00004 0.00009 0.00005 0.00034 D109 -3.14137 0.00000 -0.00001 0.00001 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00001 0.00000 -0.00001 0.00028 D111 0.00405 0.00000 -0.00002 0.00001 -0.00000 0.00405 D112 -3.13747 -0.00000 -0.00001 -0.00000 -0.00001 -3.13748 D113 -3.14149 0.00000 -0.00001 0.00003 0.00002 -3.14148 D114 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00073 D115 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00006 D116 3.14079 0.00000 -0.00000 0.00002 0.00002 3.14081 D117 -0.00019 -0.00000 0.00001 -0.00001 -0.00001 -0.00020 D118 -3.14085 -0.00000 0.00000 -0.00001 -0.00001 -3.14086 D119 -3.14094 0.00000 -0.00000 0.00001 0.00000 -3.14093 D120 0.00158 0.00000 -0.00001 0.00001 0.00000 0.00158 D121 3.13847 0.00000 -0.00002 0.00004 0.00002 3.13849 D122 0.00003 -0.00000 0.00002 -0.00005 -0.00003 -0.00000 D123 -0.00403 0.00000 -0.00001 0.00004 0.00003 -0.00401 D124 3.14071 -0.00000 0.00002 -0.00005 -0.00003 3.14068 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001886 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-1.480787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961925 7.972977 6.686134 2 9 0 -2.017045 10.803450 2.800345 3 9 0 2.367782 9.393277 -0.053745 4 8 0 1.083333 8.432188 4.456977 5 7 0 1.115088 11.191274 5.098533 6 7 0 2.098604 10.919048 5.979582 7 7 0 2.727423 12.578855 4.577555 8 7 0 -0.484939 7.381970 6.489090 9 7 0 3.758701 4.215497 11.981597 10 6 0 3.039315 11.775869 5.626248 11 6 0 1.508296 12.177526 4.271270 12 6 0 -0.112539 10.433279 5.107279 13 6 0 -0.056851 9.194192 4.173460 14 6 0 -1.349191 8.335422 4.372014 15 6 0 -1.352847 7.109407 3.451960 16 6 0 -1.469497 7.889921 5.802418 17 6 0 -2.182024 7.279535 8.045762 18 6 0 -0.861706 7.036184 7.767954 19 6 0 2.977831 4.697848 11.268915 20 6 0 0.125422 6.444970 8.681204 21 6 0 -0.111818 6.374013 10.061017 22 6 0 0.817519 5.800382 10.912129 23 6 0 2.015206 5.289593 10.393476 24 6 0 2.267604 5.363757 9.017885 25 6 0 1.328979 5.936706 8.174764 26 6 0 0.057296 9.651125 2.724564 27 6 0 1.174664 9.305773 1.964349 28 6 0 1.282596 9.741086 0.652649 29 6 0 0.310053 10.521508 0.047642 30 6 0 -0.809284 10.873691 0.794083 31 6 0 -0.914846 10.437452 2.104143 32 1 0 3.983924 11.826570 6.150682 33 1 0 0.881389 12.567237 3.481207 34 1 0 0.929632 8.011424 5.323479 35 1 0 -2.212336 8.963950 4.134366 36 1 0 -2.732080 7.071420 8.952164 37 1 0 -1.023781 6.787134 10.479835 38 1 0 0.627887 5.752097 11.979022 39 1 0 3.195714 4.969862 8.617669 40 1 0 1.519421 5.989033 7.108661 41 1 0 1.954909 8.700067 2.408081 42 1 0 0.430117 10.843527 -0.980577 43 1 0 -1.602588 11.481861 0.373517 44 1 0 -0.937667 11.088527 4.821897 45 1 0 -0.264825 10.108246 6.138199 46 1 0 -0.464575 6.500434 3.634356 47 1 0 -2.240641 6.497933 3.633095 48 1 0 -1.355063 7.415911 2.403057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899361 0.000000 3 F 8.709133 5.418591 0.000000 4 O 4.641566 4.240243 4.787495 0.000000 5 N 5.431386 3.904143 5.598928 2.832871 0.000000 6 N 5.898093 5.201872 6.229082 3.087648 1.348205 7 N 7.617670 5.368474 5.632601 4.462334 2.190073 8 N 2.554129 5.259346 7.415663 2.773431 4.359419 9 N 9.344912 12.690774 13.175489 9.030945 10.150208 10 C 7.183330 5.873508 6.195968 4.046389 2.079154 11 C 6.594898 4.059524 5.215027 3.773943 1.345983 12 C 4.082263 3.014318 5.819773 2.420201 1.442811 13 C 4.030429 2.884011 4.877268 1.400376 2.493499 14 C 2.843841 3.001222 5.875567 2.435931 3.841405 15 C 3.714131 3.809425 5.599028 2.948692 5.046142 16 C 1.736431 4.219112 7.160966 2.936190 4.251408 17 C 1.713971 6.321361 9.527364 4.987038 5.904136 18 C 2.541424 6.340682 8.784330 4.085899 5.319615 19 C 8.185906 11.573412 12.272810 7.996057 9.149209 20 C 3.980807 7.626993 9.487889 4.765577 6.028464 21 C 4.697833 8.715915 10.843099 6.088493 7.024070 22 C 6.071523 9.943163 11.643135 6.976105 7.933988 23 C 6.761417 10.213585 11.229825 6.781321 7.979754 24 C 6.292302 9.306250 9.926809 5.623135 7.116851 25 C 4.977377 7.985328 8.985286 4.484386 6.092572 26 C 5.256036 2.374128 3.622683 2.353681 3.021044 27 C 6.417396 3.623387 2.346037 2.642856 3.658110 28 C 7.585850 4.077848 1.340743 4.028130 4.679422 29 C 7.827543 3.615557 2.348922 4.940188 5.158311 30 C 6.911170 2.342799 3.606131 4.791631 4.725712 31 C 5.590958 1.354066 4.064779 3.680982 3.695301 32 H 7.961263 6.948608 6.857677 4.775342 3.121031 33 H 6.793368 3.460554 4.977878 4.253415 2.136266 34 H 4.123411 4.779594 5.735184 0.975444 3.193187 35 H 2.838209 2.280683 6.221100 3.353847 4.118537 36 H 2.449597 7.230782 10.606885 6.051097 6.828204 37 H 4.422080 8.723070 11.368861 6.589458 7.275275 38 H 6.770060 10.805552 12.691450 7.998218 8.784256 39 H 7.118008 9.749096 9.769621 5.810440 7.444413 40 H 4.919047 7.365242 7.975504 3.631888 5.591727 41 H 6.557870 4.511597 2.590674 2.242627 3.761641 42 H 8.861404 4.503952 2.591677 5.983999 6.127454 43 H 7.349095 2.553724 4.506504 5.761018 5.458569 44 H 4.156881 2.309329 6.129580 3.357641 2.073858 45 H 3.483383 3.833387 6.766238 2.730057 2.039122 46 H 4.209334 4.649913 5.476575 2.608524 5.161698 47 H 3.466562 4.391007 6.573688 3.933056 5.952804 48 H 4.608370 3.474403 4.879081 3.346218 5.255530 6 7 8 9 10 6 N 0.000000 7 N 2.261869 0.000000 8 N 4.409673 6.401629 0.000000 9 N 9.149738 11.217358 7.629067 0.000000 10 C 1.320578 1.357137 5.698352 9.902888 0.000000 11 C 2.202399 1.319525 5.647041 11.309614 2.083582 12 C 2.426116 3.598540 3.370248 10.045077 3.464977 13 C 3.298967 4.401297 2.971456 10.015629 4.285078 14 C 4.598552 5.887932 2.477502 10.048388 5.715660 15 C 5.728416 6.915955 3.170444 10.356512 6.767162 16 C 4.683838 6.410969 1.303414 8.889190 5.954915 17 C 5.986563 8.013359 2.305172 7.757018 7.302976 18 C 5.199840 7.333600 1.377322 6.859972 6.501499 19 C 8.213003 10.341532 6.483982 1.162039 9.052175 20 C 5.586553 7.825272 2.460869 5.391090 6.800148 21 C 6.496263 8.753840 3.730129 4.829982 7.666608 22 C 7.223015 9.472183 4.874535 3.508016 8.281507 23 C 7.154033 9.352301 5.086551 2.591444 8.114619 24 C 6.334123 8.484433 4.247880 3.510763 7.294788 25 C 5.498625 7.682038 2.867156 4.833020 6.596667 26 C 4.045949 4.374329 4.428853 11.355135 4.671910 27 C 4.424750 4.466875 5.189276 11.529675 4.794560 28 C 5.516310 5.054241 6.538628 12.845555 5.653591 29 C 6.208451 5.531408 7.209783 13.931196 6.335862 30 C 5.945356 5.452572 6.688080 13.797046 6.243032 31 C 4.932731 4.895865 5.361767 12.574532 5.461865 32 H 2.099358 2.149292 6.311872 9.590554 1.081613 33 H 3.231101 2.147081 6.148269 12.259164 3.143900 34 H 3.201756 4.964865 1.938007 8.169653 4.325908 35 H 5.080495 6.137196 3.321338 10.944410 6.141046 36 H 6.853903 8.903663 3.348555 7.711290 8.154910 37 H 6.861070 9.080335 4.070655 5.633892 8.059376 38 H 8.053178 10.285640 5.833886 3.487570 9.080670 39 H 6.599694 8.627780 4.888386 3.493140 7.436047 40 H 5.090709 7.161810 2.518253 5.648478 6.164017 41 H 4.207153 4.510919 4.934052 10.724609 4.581822 42 H 7.157749 6.259538 8.283456 14.934129 7.164309 43 H 6.741182 6.134030 7.447045 14.706834 7.016045 44 H 3.253905 3.964046 4.089384 10.979787 4.115313 45 H 2.503668 4.182471 2.757564 9.222719 3.736362 46 H 5.620864 6.930056 2.987812 9.629819 6.638908 47 H 6.624296 7.908936 3.467090 10.530864 7.727044 48 H 6.082048 6.931892 4.177790 11.319966 6.979165 11 12 13 14 15 11 C 0.000000 12 C 2.523572 0.000000 13 C 3.370391 1.552564 0.000000 14 C 4.789274 2.543801 1.564306 0.000000 15 C 5.877350 3.914917 2.558613 1.532849 0.000000 16 C 5.440150 2.965337 2.519960 1.502998 2.479408 17 C 7.201082 4.781585 4.814249 3.912153 4.671135 18 C 6.654105 4.379578 4.269096 3.668525 4.344466 19 C 10.347569 8.967237 8.931511 8.917529 9.256089 20 C 7.363563 5.360614 5.283105 4.931269 5.474646 21 C 8.356239 6.404465 6.528382 6.143532 6.764658 22 C 9.232885 7.484987 7.595533 7.341265 7.878969 23 C 9.229409 7.676503 7.630722 7.540176 7.927178 24 C 8.338727 6.830665 6.598771 6.595159 6.865456 25 C 7.363237 5.630863 5.342488 5.233292 5.556285 26 C 3.298545 2.513550 1.523521 2.534437 2.996321 27 C 3.698670 3.578571 2.531650 3.620535 3.664059 28 C 4.368249 4.719032 3.806484 4.768214 4.659124 29 C 4.692251 5.078021 4.349570 5.121743 5.098730 30 C 4.377441 4.391249 3.847994 4.419943 4.640001 31 C 3.687263 3.108462 2.562015 3.122566 3.617228 32 H 3.127954 4.450950 5.212166 6.617695 7.616813 33 H 1.081243 2.861080 3.568885 4.865930 5.897506 34 H 4.335713 2.645420 1.922142 2.490641 3.086410 35 H 4.918223 2.741283 2.168100 1.093866 2.154932 36 H 8.121815 5.739968 5.873587 4.948521 5.670624 37 H 8.603141 6.556608 6.819036 6.309404 7.042952 38 H 10.073267 8.347608 8.558252 8.273390 8.858690 39 H 8.584229 7.288093 6.940831 7.071686 7.207746 40 H 6.807964 5.140054 4.623103 4.606920 4.782951 41 H 3.970347 3.816286 2.721746 3.860968 3.815905 42 H 5.524846 6.125747 5.433373 6.173067 6.063827 43 H 5.035278 5.072304 4.697052 5.094336 5.353273 44 H 2.733467 1.091617 2.187422 2.819811 4.228771 45 H 3.303227 1.091620 2.176913 2.727300 4.170457 46 H 6.043778 4.214345 2.777266 2.166533 1.092311 47 H 6.835172 4.710518 3.511516 2.171877 1.093110 48 H 5.861913 4.238064 2.825237 2.173091 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431637 0.000000 18 C 2.227467 1.370999 0.000000 19 C 7.736321 6.608928 5.697946 0.000000 20 C 3.594310 2.534678 1.469007 4.229057 0.000000 21 C 4.719845 3.027702 2.501788 3.716783 1.401857 22 C 5.975430 4.404680 3.772643 2.451495 2.423121 23 C 6.323186 5.204649 4.268556 1.429407 2.799652 24 C 5.539554 4.941095 3.761904 2.452549 2.423080 25 C 4.156266 3.761247 2.484642 3.718502 1.401201 26 C 3.860845 6.241325 5.754847 10.299050 6.765030 27 C 4.871037 7.235785 6.555888 10.538470 7.375720 28 C 6.125435 8.527658 7.908356 11.874898 8.755634 29 C 6.573393 8.982804 8.551241 12.920876 9.549380 30 C 5.867042 8.209094 7.960156 12.735988 9.093620 31 C 4.524908 6.846971 6.606830 11.493000 7.764007 32 H 6.734857 7.892134 7.003106 8.833302 7.088949 33 H 5.726427 7.627546 7.211597 11.268130 8.068061 34 H 2.449483 4.198677 3.183621 7.107962 3.791418 35 H 2.118429 4.258778 4.329370 9.799962 5.699483 36 H 3.490696 1.080480 2.214022 6.603353 2.937887 37 H 4.826286 2.740200 2.728112 4.582649 2.161670 38 H 6.864383 5.069438 4.647672 2.671691 3.407073 39 H 6.181956 5.880623 4.631885 2.674055 3.406856 40 H 3.775351 4.030415 2.683459 4.593673 2.150349 41 H 4.889215 7.135515 6.279336 9.776427 6.912638 42 H 7.638151 10.049882 9.628160 13.939523 10.620272 43 H 6.510968 8.766905 8.659714 13.627648 9.867824 44 H 3.387528 5.142972 5.010640 9.886150 6.130827 45 H 2.546556 3.913573 3.528446 8.130897 4.476467 46 H 2.764242 4.797617 4.187048 8.566561 5.081520 47 H 2.690401 4.481737 4.391837 9.422235 5.575345 48 H 3.434157 5.704610 5.400899 10.235491 6.523012 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410545 1.401557 0.000000 24 C 2.787542 2.425190 1.400519 0.000000 25 C 2.413521 2.788071 2.410880 1.385691 0.000000 26 C 8.036891 9.079778 9.037067 7.929242 6.717051 27 C 8.706681 9.616553 9.374775 8.153918 7.067085 28 C 10.089548 11.000108 10.734814 9.492546 8.429572 29 C 10.846538 11.856797 11.718224 10.530891 9.386626 30 C 10.325194 11.435025 11.458981 10.366172 9.133479 31 C 8.970409 10.103668 10.188165 9.147141 7.883141 32 H 7.861056 8.307373 8.037986 7.275614 6.770239 33 H 9.090456 10.050523 10.100946 9.190567 8.135955 34 H 5.119571 6.011180 5.855912 4.738032 3.548769 35 H 6.800378 8.070083 8.399373 7.541883 6.166842 36 H 2.929455 4.249312 5.271529 5.283680 4.287672 37 H 1.085244 2.133294 3.389031 3.872534 3.401773 38 H 2.147716 1.084690 2.156971 3.407024 3.872724 39 H 3.872294 3.407363 2.156227 1.084765 2.148406 40 H 3.394931 3.872289 3.394853 2.143801 1.084242 41 H 8.261315 9.056526 8.683404 7.410685 6.425153 42 H 11.924222 12.923616 12.756480 11.548744 10.426175 43 H 11.052609 12.214682 12.322021 11.275402 10.010109 44 H 7.096271 8.254458 8.566773 7.788009 6.551387 45 H 5.418156 6.520703 6.820949 6.100489 4.908111 46 H 6.437577 7.422925 7.300764 6.143225 4.914258 47 H 6.772402 7.926112 8.079299 7.113831 5.803785 48 H 7.827871 8.929409 8.928983 7.816073 6.534886 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386255 0.000000 29 C 2.826193 2.428854 1.385977 0.000000 30 C 2.443846 2.786384 2.383014 1.390727 0.000000 31 C 1.395812 2.380397 2.724061 2.395128 1.384812 32 H 5.647056 5.636642 6.471072 7.242072 7.250928 33 H 3.123355 3.608880 4.018562 4.037425 3.598209 34 H 3.194362 3.608204 4.993292 5.875275 5.633101 35 H 2.758801 4.037028 4.994081 5.048738 4.095505 36 H 7.295101 8.311711 9.598265 10.022385 9.203732 37 H 8.337590 9.148236 10.517547 11.160436 10.514740 38 H 10.058478 10.640548 12.026114 12.853254 12.385437 39 H 8.154298 8.194598 9.479776 10.610994 10.587903 40 H 5.896527 6.130544 7.470883 8.477258 8.316047 41 H 2.146068 1.082848 2.148783 3.405125 3.869159 42 H 3.910101 3.404648 2.146980 1.084134 2.164820 43 H 3.410899 3.870301 3.381198 2.164871 1.084472 44 H 2.730363 3.975643 4.912005 4.967074 4.035582 45 H 3.459136 4.487440 5.711443 6.131571 5.426041 46 H 3.320682 3.653212 4.737617 5.443676 5.226026 47 H 4.006066 4.725779 5.640417 5.962438 5.408884 48 H 2.663514 3.188034 3.927800 4.238552 3.852650 31 32 33 34 35 31 C 0.000000 32 H 6.504004 0.000000 33 H 3.107853 4.159376 0.000000 34 H 4.433038 4.956642 4.914440 0.000000 35 H 2.824269 7.117145 4.793895 3.491884 0.000000 36 H 7.843972 8.692782 8.555263 5.240143 5.202209 37 H 9.137226 8.319531 9.274700 5.648249 6.812941 38 H 11.038379 9.062658 10.896020 7.035046 8.939882 39 H 9.445489 7.329512 9.458300 5.023735 8.080826 40 H 7.124555 6.408458 7.539117 2.761303 5.623395 41 H 3.368439 5.281948 4.154401 3.166223 4.518366 42 H 3.389591 8.028124 4.804409 6.929029 6.056238 43 H 2.135145 8.043853 4.123823 6.554250 4.566799 44 H 2.794746 5.150964 2.700555 3.634137 2.571247 45 H 4.099331 4.583084 3.797374 2.546990 3.019530 46 H 4.247871 7.381650 6.216202 2.660834 3.061632 47 H 4.428909 8.571920 6.826902 3.898548 2.516607 48 H 3.068037 7.874222 5.718416 3.755439 2.475636 36 37 38 39 40 36 H 0.000000 37 H 2.309303 0.000000 38 H 4.710824 2.459039 0.000000 39 H 6.298188 4.957245 4.301665 0.000000 40 H 4.758710 4.297634 4.956953 2.475030 0.000000 41 H 8.212514 8.813917 10.102199 7.349354 5.443786 42 H 11.085470 12.243742 13.925265 11.587700 9.496761 43 H 9.711896 11.158546 13.133657 11.549713 9.234731 44 H 6.034582 7.107860 9.063823 8.302457 6.105032 45 H 4.819549 5.518660 7.340857 6.672787 4.592739 46 H 5.809190 6.874263 8.449078 6.369754 4.033431 47 H 5.372420 6.960045 8.856592 7.532260 5.145542 48 H 6.701168 8.107987 9.919650 8.081715 5.695730 41 42 43 44 45 41 H 0.000000 42 H 4.289804 0.000000 43 H 4.953142 2.524467 0.000000 44 H 4.460745 5.966537 4.514965 0.000000 45 H 4.563329 7.190311 6.075194 1.773787 0.000000 46 H 3.492283 6.400043 6.061581 4.762843 4.396071 47 H 4.894149 6.877726 5.989282 4.917779 4.818065 48 H 3.550351 5.136575 4.551071 4.417365 4.731656 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774025 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724220 0.0655650 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0145413874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000645 0.000046 0.000041 Rot= 1.000000 0.000001 -0.000007 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190446 A.U. after 6 cycles NFock= 6 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 -0.000003993 -0.000006359 -0.000000050 2 9 -0.000000474 0.000001354 -0.000002149 3 9 0.000001292 0.000001589 -0.000000495 4 8 0.000003881 0.000004602 -0.000011002 5 7 -0.000009461 0.000002522 -0.000000169 6 7 0.000000481 0.000006099 0.000000013 7 7 0.000000396 0.000000518 0.000006170 8 7 -0.000003563 -0.000001054 -0.000004031 9 7 -0.000000666 0.000001623 -0.000001949 10 6 0.000008051 -0.000000423 0.000001200 11 6 -0.000004164 -0.000007275 0.000000438 12 6 0.000002940 -0.000003256 -0.000002011 13 6 -0.000003738 0.000007423 -0.000003675 14 6 0.000004439 -0.000004753 -0.000001971 15 6 -0.000001032 -0.000001789 0.000001804 16 6 0.000003220 0.000002571 0.000006334 17 6 0.000001467 0.000006327 -0.000003964 18 6 0.000001113 -0.000007013 0.000002941 19 6 0.000000402 -0.000003742 0.000004221 20 6 0.000001499 0.000000073 -0.000004010 21 6 -0.000000631 -0.000002312 -0.000005611 22 6 0.000002415 -0.000001621 -0.000002352 23 6 -0.000000174 0.000000769 0.000000101 24 6 -0.000002420 0.000000668 0.000001634 25 6 -0.000002960 0.000003193 0.000001125 26 6 0.000002098 -0.000002513 -0.000002623 27 6 0.000001212 0.000000516 0.000000702 28 6 -0.000002472 0.000002961 0.000000605 29 6 0.000004723 -0.000001151 -0.000000766 30 6 -0.000001242 0.000000833 0.000002124 31 6 -0.000002489 0.000003664 -0.000002543 32 1 -0.000000156 0.000001385 0.000001545 33 1 -0.000001431 0.000001106 0.000000554 34 1 -0.000002652 -0.000006689 0.000014197 35 1 0.000001554 0.000000815 0.000001091 36 1 -0.000000931 0.000000144 -0.000000927 37 1 -0.000000551 -0.000001647 0.000000094 38 1 0.000000264 -0.000001235 -0.000000476 39 1 0.000000035 0.000000587 0.000000849 40 1 0.000000320 -0.000000497 0.000000391 41 1 -0.000000002 0.000001435 0.000000267 42 1 0.000000859 0.000000816 0.000000890 43 1 0.000000352 0.000000296 -0.000000057 44 1 -0.000001220 -0.000000200 0.000000280 45 1 -0.000000031 0.000000063 0.000002425 46 1 0.000001816 -0.000000029 -0.000001182 47 1 0.000000632 -0.000000976 -0.000001104 48 1 0.000000990 0.000000583 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014197 RMS 0.000003144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015975 RMS 0.000002017 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.30D-08 DEPred=-1.48D-08 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.57D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00282 0.00340 0.00746 0.00809 Eigenvalues --- 0.00962 0.01110 0.01346 0.01571 0.01616 Eigenvalues --- 0.01802 0.01880 0.02034 0.02065 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02183 0.02183 Eigenvalues --- 0.02187 0.02212 0.02217 0.02217 0.02236 Eigenvalues --- 0.02243 0.02253 0.02265 0.02268 0.02304 Eigenvalues --- 0.02379 0.02416 0.02510 0.02520 0.03105 Eigenvalues --- 0.04480 0.04524 0.04733 0.05138 0.05473 Eigenvalues --- 0.05542 0.05586 0.05645 0.05991 0.06568 Eigenvalues --- 0.07138 0.08106 0.08355 0.09635 0.12718 Eigenvalues --- 0.14967 0.15695 0.15873 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16014 0.16049 0.16138 0.16677 0.18014 Eigenvalues --- 0.18827 0.19686 0.20472 0.21921 0.22055 Eigenvalues --- 0.22323 0.22884 0.22959 0.23369 0.23611 Eigenvalues --- 0.23902 0.24502 0.24711 0.24942 0.24963 Eigenvalues --- 0.24998 0.25062 0.25190 0.25844 0.25992 Eigenvalues --- 0.27517 0.27661 0.29173 0.30214 0.30335 Eigenvalues --- 0.31050 0.32915 0.33741 0.34439 0.34517 Eigenvalues --- 0.34527 0.34634 0.34693 0.34792 0.35326 Eigenvalues --- 0.35419 0.35441 0.35456 0.35483 0.35495 Eigenvalues --- 0.35662 0.35836 0.35876 0.35959 0.36219 Eigenvalues --- 0.38948 0.39356 0.41035 0.41715 0.42440 Eigenvalues --- 0.42999 0.43666 0.45526 0.46268 0.46355 Eigenvalues --- 0.46745 0.46898 0.47113 0.47596 0.47784 Eigenvalues --- 0.47940 0.48135 0.49634 0.50738 0.52160 Eigenvalues --- 0.53643 0.54327 0.56018 0.56982 0.59461 Eigenvalues --- 0.63310 0.64750 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.16096997D-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: 1.18513 0.07579 -0.26092 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016283 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00002 -0.00000 0.00002 3.28139 R2 3.23893 -0.00000 0.00000 -0.00001 -0.00000 3.23893 R3 2.55881 -0.00000 -0.00001 0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00001 -0.00000 0.00001 2.53365 R5 2.64633 0.00000 0.00001 -0.00000 0.00001 2.64634 R6 1.84332 0.00002 -0.00003 0.00003 0.00001 1.84333 R7 2.54774 0.00001 0.00001 0.00001 0.00001 2.54775 R8 2.54354 -0.00000 -0.00001 -0.00001 -0.00001 2.54353 R9 2.72652 -0.00000 0.00001 -0.00000 0.00001 2.72652 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56462 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49354 0.00001 0.00000 0.00001 0.00001 2.49355 R13 2.46310 -0.00000 -0.00001 -0.00000 -0.00001 2.46308 R14 2.60276 -0.00000 0.00001 -0.00000 0.00000 2.60276 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 -0.00002 0.00001 -0.00001 2.93391 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06286 0.00000 -0.00000 0.00001 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87904 0.00001 -0.00002 0.00002 0.00000 2.87904 R23 2.89667 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84025 0.00000 -0.00001 0.00001 -0.00000 2.84025 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59081 0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00001 -0.00001 -0.00000 2.77602 R32 2.70119 0.00000 -0.00000 0.00001 0.00001 2.70119 R33 2.64913 -0.00000 0.00000 -0.00001 -0.00001 2.64912 R34 2.64789 -0.00000 0.00001 -0.00001 -0.00000 2.64788 R35 2.61651 0.00000 -0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64856 -0.00000 0.00000 -0.00001 -0.00001 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64660 -0.00000 0.00000 -0.00001 -0.00000 2.64659 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63770 0.00001 -0.00001 0.00002 0.00001 2.63771 R45 2.61964 0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61912 -0.00000 0.00000 -0.00001 -0.00001 2.61911 R48 2.62809 0.00000 -0.00000 0.00001 0.00000 2.62809 R49 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61692 -0.00000 0.00000 -0.00000 0.00000 2.61692 R51 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56407 -0.00000 -0.00000 -0.00001 -0.00001 1.56406 A2 1.86113 -0.00000 0.00001 -0.00001 -0.00001 1.86112 A3 1.91398 -0.00000 0.00001 -0.00002 -0.00001 1.91398 A4 2.10675 0.00000 -0.00002 0.00002 0.00001 2.10675 A5 2.26171 -0.00000 0.00001 -0.00001 0.00000 2.26171 A6 1.78626 0.00001 -0.00001 0.00003 0.00001 1.78627 A7 1.78415 0.00000 -0.00001 0.00002 0.00001 1.78415 A8 1.96100 0.00000 0.00000 -0.00000 0.00000 1.96100 A9 2.01190 -0.00001 0.00001 -0.00003 -0.00001 2.01188 A10 2.12093 0.00000 -0.00001 0.00002 0.00001 2.12094 A11 2.15033 0.00000 -0.00001 0.00001 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00001 -0.00000 0.00001 2.14578 A14 2.20890 -0.00000 -0.00001 -0.00000 -0.00001 2.20889 A15 1.96613 0.00000 0.00000 0.00001 0.00001 1.96614 A16 1.90309 0.00000 -0.00001 -0.00000 -0.00001 1.90308 A17 1.85548 -0.00000 -0.00001 -0.00001 -0.00001 1.85546 A18 1.92722 -0.00000 0.00001 -0.00001 -0.00000 1.92722 A19 1.91282 0.00000 0.00000 0.00001 0.00001 1.91283 A20 1.89671 0.00000 0.00000 -0.00000 0.00000 1.89671 A21 1.91953 -0.00000 0.00000 -0.00002 -0.00002 1.91951 A22 1.92647 -0.00000 -0.00001 -0.00002 -0.00004 1.92644 A23 1.86998 0.00000 -0.00000 -0.00000 -0.00001 1.86997 A24 1.90939 -0.00000 0.00000 0.00000 0.00001 1.90939 A25 1.91275 0.00000 0.00000 0.00003 0.00003 1.91279 A26 1.92544 0.00000 0.00000 0.00002 0.00002 1.92546 A27 1.94429 0.00000 -0.00000 0.00002 0.00001 1.94431 A28 1.92799 0.00000 -0.00003 0.00003 -0.00000 1.92799 A29 1.88481 -0.00000 0.00003 -0.00003 -0.00000 1.88481 A30 1.91131 -0.00000 0.00001 -0.00002 -0.00001 1.91130 A31 1.90423 0.00000 -0.00001 0.00002 0.00000 1.90424 A32 1.89011 -0.00000 0.00000 -0.00001 -0.00001 1.89010 A33 1.92170 0.00000 0.00001 -0.00000 0.00001 1.92171 A34 1.92825 0.00000 -0.00002 0.00001 -0.00000 1.92825 A35 1.93028 -0.00000 0.00000 -0.00001 -0.00001 1.93028 A36 1.89751 -0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00001 -0.00000 1.89473 A38 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 0.00001 0.00000 1.98204 A40 2.14000 -0.00000 -0.00002 0.00001 -0.00001 2.13999 A41 2.16088 -0.00000 0.00002 -0.00001 0.00001 2.16089 A42 1.92760 0.00000 0.00000 0.00001 0.00001 1.92761 A43 2.10800 -0.00000 0.00000 -0.00001 -0.00001 2.10799 A44 2.24729 -0.00000 -0.00001 0.00000 -0.00000 2.24729 A45 1.98999 -0.00000 -0.00000 -0.00001 -0.00001 1.98998 A46 2.08801 -0.00000 -0.00000 -0.00000 -0.00001 2.08800 A47 2.20507 0.00000 0.00000 0.00001 0.00001 2.20509 A48 2.11596 -0.00000 0.00001 -0.00000 0.00001 2.11596 A49 2.09264 0.00000 -0.00001 0.00001 0.00000 2.09264 A50 2.07459 -0.00000 -0.00000 -0.00001 -0.00001 2.07458 A51 2.10879 0.00000 0.00000 0.00001 0.00001 2.10880 A52 2.09763 0.00000 0.00001 -0.00000 0.00001 2.09763 A53 2.07660 -0.00000 -0.00001 -0.00000 -0.00001 2.07659 A54 2.09103 0.00000 -0.00000 0.00001 0.00000 2.09103 A55 2.10101 0.00000 -0.00001 0.00001 -0.00000 2.10100 A56 2.09111 -0.00000 0.00001 -0.00001 -0.00000 2.09111 A57 2.09407 0.00000 -0.00000 0.00001 0.00000 2.09407 A58 2.09683 0.00000 -0.00000 0.00001 0.00000 2.09683 A59 2.09229 -0.00000 0.00000 -0.00001 -0.00001 2.09228 A60 2.09144 0.00000 -0.00001 0.00001 0.00001 2.09145 A61 2.09132 -0.00000 0.00001 -0.00001 -0.00000 2.09132 A62 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08145 0.00000 -0.00001 0.00000 -0.00000 2.08145 A65 2.09353 -0.00000 0.00000 -0.00000 0.00000 2.09353 A66 2.09910 -0.00000 0.00002 -0.00002 -0.00001 2.09909 A67 2.14063 0.00001 -0.00002 0.00003 0.00001 2.14064 A68 2.04332 -0.00000 0.00000 -0.00001 -0.00000 2.04331 A69 2.09476 0.00000 -0.00001 0.00001 -0.00000 2.09476 A70 2.08558 -0.00000 0.00002 -0.00001 0.00001 2.08559 A71 2.10284 -0.00000 -0.00001 0.00000 -0.00001 2.10283 A72 2.07155 0.00000 -0.00001 0.00000 -0.00000 2.07155 A73 2.07606 -0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13558 0.00000 0.00001 0.00000 0.00001 2.13559 A75 2.06357 0.00000 -0.00001 -0.00000 -0.00001 2.06356 A76 2.09850 -0.00000 0.00001 -0.00000 0.00001 2.09850 A77 2.12112 0.00000 -0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 -0.00001 0.00002 0.00001 2.08365 A82 2.05252 -0.00000 0.00000 -0.00001 -0.00001 2.05251 A83 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A84 3.14026 0.00000 -0.00000 0.00002 0.00002 3.14028 A85 3.14348 -0.00000 -0.00006 -0.00001 -0.00006 3.14342 D1 0.00003 0.00000 0.00002 0.00003 0.00005 0.00008 D2 3.11788 0.00000 0.00007 -0.00008 -0.00001 3.11787 D3 0.00711 -0.00000 -0.00002 -0.00003 -0.00005 0.00705 D4 -3.11061 -0.00000 -0.00002 -0.00002 -0.00004 -3.11065 D5 1.23878 -0.00000 0.00001 0.00001 0.00002 1.23880 D6 -0.86964 0.00000 0.00000 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0.00001 0.00001 0.00002 -0.01134 D80 3.11038 0.00000 0.00003 0.00000 0.00003 3.11041 D81 -3.13098 -0.00000 -0.00001 -0.00001 -0.00002 -3.13099 D82 0.00319 -0.00000 -0.00001 -0.00001 -0.00001 0.00318 D83 0.00829 -0.00000 -0.00001 -0.00001 -0.00002 0.00828 D84 -3.14072 -0.00000 -0.00001 -0.00001 -0.00001 -3.14074 D85 0.00628 -0.00000 -0.00001 -0.00000 -0.00001 0.00627 D86 3.13823 -0.00000 0.00000 -0.00001 -0.00000 3.13823 D87 -3.11570 -0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01626 -0.00000 -0.00001 -0.00000 -0.00001 0.01624 D89 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D90 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D91 0.00846 0.00000 -0.00001 0.00000 -0.00001 0.00845 D92 -3.13001 -0.00000 -0.00001 0.00000 -0.00001 -3.13003 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00107 -0.00000 0.00001 -0.00001 -0.00000 0.00107 D95 -0.00501 0.00000 0.00000 0.00000 0.00001 -0.00501 D96 3.13954 -0.00000 0.00001 -0.00000 0.00000 3.13954 D97 -0.00021 0.00000 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0.00000 0.00000 0.00001 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D121 3.13849 -0.00000 -0.00000 -0.00001 -0.00001 3.13848 D122 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00001 -0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001043 0.000006 NO RMS Displacement 0.000163 0.000004 NO Predicted change in Energy=-3.763696D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961883 7.973180 6.686211 2 9 0 -2.017071 10.803493 2.800244 3 9 0 2.367776 9.393205 -0.053757 4 8 0 1.083313 8.432246 4.456968 5 7 0 1.115072 11.191314 5.098532 6 7 0 2.098589 10.919069 5.979584 7 7 0 2.727464 12.578822 4.577534 8 7 0 -0.484942 7.381978 6.489118 9 7 0 3.758733 4.215407 11.981530 10 6 0 3.039343 11.775834 5.626227 11 6 0 1.508321 12.177524 4.271249 12 6 0 -0.112563 10.433324 5.107254 13 6 0 -0.056880 9.194243 4.173437 14 6 0 -1.349185 8.335433 4.372041 15 6 0 -1.352813 7.109364 3.452060 16 6 0 -1.469468 7.890004 5.802469 17 6 0 -2.181984 7.279752 8.045844 18 6 0 -0.861699 7.036252 7.768002 19 6 0 2.977825 4.697738 11.268879 20 6 0 0.125413 6.444979 8.681230 21 6 0 -0.111938 6.373722 10.061006 22 6 0 0.817400 5.800057 10.912095 23 6 0 2.015198 5.289520 10.393462 24 6 0 2.267699 5.363969 9.017908 25 6 0 1.329075 5.936954 8.174809 26 6 0 0.057263 9.651133 2.724525 27 6 0 1.174637 9.305758 1.964327 28 6 0 1.282577 9.741036 0.652618 29 6 0 0.310048 10.521440 0.047573 30 6 0 -0.809293 10.873650 0.793997 31 6 0 -0.914870 10.437454 2.104072 32 1 0 3.983955 11.826516 6.150660 33 1 0 0.881427 12.567262 3.481188 34 1 0 0.929597 8.011477 5.323468 35 1 0 -2.212354 8.963918 4.134373 36 1 0 -2.732026 7.071743 8.952278 37 1 0 -1.023997 6.786625 10.479831 38 1 0 0.627676 5.751545 11.978961 39 1 0 3.195894 4.970268 8.617701 40 1 0 1.519602 5.989499 7.108733 41 1 0 1.954884 8.700068 2.408073 42 1 0 0.430121 10.843427 -0.980654 43 1 0 -1.602590 11.481812 0.373408 44 1 0 -0.937677 11.088585 4.821861 45 1 0 -0.264860 10.108302 6.138178 46 1 0 -0.464543 6.500401 3.634499 47 1 0 -2.240610 6.497898 3.633216 48 1 0 -1.355015 7.415812 2.403143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899396 0.000000 3 F 8.709127 5.418590 0.000000 4 O 4.641538 4.240275 4.787476 0.000000 5 N 5.431268 3.904209 5.598977 2.832855 0.000000 6 N 5.897962 5.201944 6.229119 3.087626 1.348212 7 N 7.617554 5.368535 5.632618 4.462271 2.190075 8 N 2.554134 5.259465 7.415675 2.773466 4.359451 9 N 9.344942 12.690895 13.175450 9.030982 10.150266 10 C 7.183206 5.873581 6.195978 4.046332 2.079170 11 C 6.594791 4.059582 5.215053 3.773888 1.345976 12 C 4.082161 3.014378 5.819791 2.420187 1.442814 13 C 4.030393 2.884041 4.877265 1.400382 2.493504 14 C 2.843837 3.001323 5.875573 2.435905 3.841407 15 C 3.714164 3.809553 5.599059 2.948655 5.046151 16 C 1.736439 4.219199 7.160966 2.936169 4.251355 17 C 1.713968 6.321414 9.527357 4.987027 5.904028 18 C 2.541432 6.340790 8.784342 4.085929 5.319609 19 C 8.185932 11.573548 12.272802 7.996115 9.149293 20 C 3.980815 7.627115 9.487899 4.765626 6.028503 21 C 4.697839 8.716139 10.843186 6.088627 7.024307 22 C 6.071535 9.943377 11.643208 6.976230 7.934216 23 C 6.761440 10.213719 11.229823 6.781378 7.979830 24 C 6.292322 9.306290 9.926724 5.623101 7.116741 25 C 4.977395 7.985352 8.985202 4.484330 6.092419 26 C 5.256018 2.374138 3.622685 2.353683 3.021096 27 C 6.417379 3.623391 2.346037 2.642844 3.658156 28 C 7.585842 4.077842 1.340749 4.028116 4.679478 29 C 7.827558 3.615554 2.348921 4.940186 5.158389 30 C 6.911190 2.342792 3.606130 4.791635 4.725791 31 C 5.590967 1.354064 4.064781 3.680994 3.695370 32 H 7.961135 6.948682 6.857684 4.775288 3.121049 33 H 6.793290 3.460616 4.977922 4.253382 2.136264 34 H 4.123366 4.779631 5.735162 0.975447 3.193174 35 H 2.838175 2.280805 6.221118 3.353829 4.118575 36 H 2.449588 7.230812 10.606877 6.051082 6.828059 37 H 4.422088 8.723387 11.369030 6.589666 7.275664 38 H 6.770066 10.805819 12.691570 7.998384 8.784586 39 H 7.118030 9.749068 9.769459 5.810334 7.444178 40 H 4.919067 7.365167 7.975329 3.631696 5.591372 41 H 6.557852 4.511610 2.590661 2.242619 3.761670 42 H 8.861424 4.503946 2.591677 5.983995 6.127534 43 H 7.349127 2.553712 4.506502 5.761024 5.458651 44 H 4.156797 2.309395 6.129599 3.357631 2.073856 45 H 3.483248 3.833451 6.766254 2.730055 2.039115 46 H 4.209362 4.650046 5.476639 2.608513 5.161709 47 H 3.466623 4.391124 6.573720 3.933032 5.952807 48 H 4.608401 3.474534 4.879099 3.346159 5.255555 6 7 8 9 10 6 N 0.000000 7 N 2.261860 0.000000 8 N 4.409679 6.401632 0.000000 9 N 9.149783 11.217370 7.629059 0.000000 10 C 1.320578 1.357136 5.698345 9.902901 0.000000 11 C 2.202392 1.319531 5.647061 11.309646 2.083590 12 C 2.426129 3.598545 3.370300 10.045153 3.464993 13 C 3.298976 4.401278 2.971518 10.015689 4.285069 14 C 4.598534 5.887924 2.477500 10.048372 5.715638 15 C 5.728386 6.915948 3.170369 10.356387 6.767125 16 C 4.683763 6.410906 1.303407 8.889182 5.954839 17 C 5.986432 8.013239 2.305168 7.757058 7.302846 18 C 5.199810 7.333572 1.377323 6.859984 6.501459 19 C 8.213079 10.341580 6.483982 1.162038 9.052223 20 C 5.586573 7.825282 2.460865 5.391103 6.800151 21 C 6.496508 8.754081 3.730161 4.829993 7.666854 22 C 7.223254 9.472417 4.874556 3.508026 8.281748 23 C 7.154097 9.352341 5.086550 2.591446 8.114658 24 C 6.333968 8.484245 4.247843 3.510760 7.294583 25 C 5.498421 7.681816 2.867108 4.833021 6.596423 26 C 4.045996 4.374355 4.428905 11.355181 4.671941 27 C 4.424788 4.466886 5.189303 11.529683 4.794572 28 C 5.516358 5.054275 6.538655 12.845551 5.653620 29 C 6.208522 5.531480 7.209835 13.931217 6.335925 30 C 5.945431 5.452652 6.688151 13.797099 6.243107 31 C 4.932797 4.895924 5.361846 12.574602 5.461927 32 H 2.099364 2.149293 6.311854 9.590555 1.081614 33 H 3.231099 2.147082 6.148314 12.259208 3.143907 34 H 3.201738 4.964815 1.938021 8.169697 4.325861 35 H 5.080517 6.137242 3.321342 10.944411 6.141077 36 H 6.853734 8.903502 3.348551 7.711354 8.154740 37 H 6.861477 9.080756 4.070727 5.633895 8.059802 38 H 8.053535 10.286008 5.833919 3.487585 9.081048 39 H 6.599393 8.627426 4.888330 3.493129 7.435668 40 H 5.090272 7.161361 2.518158 5.648474 6.163531 41 H 4.207174 4.510896 4.934069 10.724604 4.581802 42 H 7.157822 6.259619 8.283505 14.934140 7.164377 43 H 6.741262 6.134124 7.447126 14.706901 7.016132 44 H 3.253916 3.964059 4.089456 10.979878 4.115338 45 H 2.503674 4.182474 2.757614 9.222812 3.736377 46 H 5.620827 6.930039 2.987715 9.629652 6.638855 47 H 6.624263 7.908929 3.467008 10.530728 7.727006 48 H 6.082032 6.931904 4.177722 11.319828 6.979144 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370369 1.552558 0.000000 14 C 4.789275 2.543800 1.564304 0.000000 15 C 5.877364 3.914920 2.558622 1.532848 0.000000 16 C 5.440100 2.965297 2.519958 1.502997 2.479401 17 C 7.200978 4.781509 4.814237 3.912141 4.671125 18 C 6.654093 4.379599 4.269141 3.668525 4.344410 19 C 10.347631 8.967333 8.931590 8.917523 9.255972 20 C 7.363589 5.360675 5.283170 4.931265 5.474557 21 C 8.356472 6.404688 6.528540 6.143567 6.764548 22 C 9.233108 7.485197 7.595682 7.341290 7.878847 23 C 9.229464 7.676593 7.630798 7.540171 7.927067 24 C 8.338582 6.830609 6.598755 6.595114 6.865360 25 C 7.363057 5.630769 5.342451 5.233242 5.556206 26 C 3.298572 2.513575 1.523523 2.534456 2.996366 27 C 3.698685 3.578586 2.531647 3.620538 3.664083 28 C 4.368287 4.719053 3.806481 4.768228 4.659169 29 C 4.692325 5.078064 4.349579 5.121786 5.098814 30 C 4.377522 4.391298 3.848005 4.420002 4.640104 31 C 3.687324 3.108507 2.562029 3.122628 3.617327 32 H 3.127963 4.450971 5.212161 6.617668 7.616761 33 H 1.081244 2.861083 3.568877 4.865966 5.897570 34 H 4.335670 2.645409 1.922146 2.490584 3.086320 35 H 4.918274 2.741309 2.168097 1.093865 2.154932 36 H 8.121673 5.739863 5.873562 4.948509 5.670630 37 H 8.603541 6.556959 6.819277 6.309489 7.042857 38 H 10.073607 8.347896 8.558446 8.273433 8.858558 39 H 8.583943 7.287943 6.940749 7.071613 7.207656 40 H 6.807576 5.139792 4.622948 4.606824 4.782899 41 H 3.970333 3.816293 2.721749 3.860958 3.815902 42 H 5.524927 6.125791 5.433381 6.173111 6.063913 43 H 5.035370 5.072357 4.697064 5.094407 5.353391 44 H 2.733472 1.091618 2.187416 2.819845 4.228818 45 H 3.303222 1.091622 2.176917 2.727282 4.170432 46 H 6.043788 4.214354 2.777306 2.166541 1.092311 47 H 6.835183 4.710515 3.511523 2.171875 1.093111 48 H 5.861946 4.238075 2.825227 2.173084 1.092769 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227465 1.371000 0.000000 19 C 7.736318 6.608962 5.697958 0.000000 20 C 3.594302 2.534687 1.469006 4.229070 0.000000 21 C 4.719866 3.027681 2.501790 3.716788 1.401854 22 C 5.975444 4.404679 3.772648 2.451497 2.423124 23 C 6.323182 5.204677 4.268565 1.429409 2.799663 24 C 5.539523 4.941134 3.761904 2.452553 2.423082 25 C 4.156230 3.761286 2.484641 3.718508 1.401198 26 C 3.860857 6.241323 5.754890 10.299115 6.765087 27 C 4.871035 7.235776 6.555912 10.538503 7.375752 28 C 6.125442 8.527655 7.908380 11.874920 8.755663 29 C 6.573428 8.982823 8.551290 12.920923 9.549432 30 C 5.867091 8.209121 7.960221 12.736063 9.093692 31 C 4.524955 6.846994 6.606899 11.493089 7.764088 32 H 6.734774 7.891995 7.003056 8.833342 7.088940 33 H 5.726412 7.627472 7.211612 11.268204 8.068106 34 H 2.449430 4.198653 3.183638 7.108024 3.791463 35 H 2.118423 4.258750 4.329369 9.799971 5.699484 36 H 3.490688 1.080480 2.214022 6.603404 2.937900 37 H 4.826345 2.740146 2.728125 4.582644 2.161673 38 H 6.864407 5.069419 4.647675 2.671689 3.407073 39 H 6.181909 5.880672 4.631883 2.674056 3.406856 40 H 3.775286 4.030468 2.683454 4.593678 2.150343 41 H 4.889204 7.135506 6.279353 9.776448 6.912662 42 H 7.638187 10.049903 9.628207 13.939561 10.620320 43 H 6.511030 8.766943 8.659790 13.627735 9.867907 44 H 3.387523 5.142915 5.010682 9.886260 6.130903 45 H 2.546493 3.913470 3.528461 8.131008 4.476534 46 H 2.764229 4.797599 4.186970 8.566403 5.081399 47 H 2.690405 4.481744 4.391775 9.422102 5.575241 48 H 3.434148 5.704601 5.400847 10.235366 6.522926 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410546 1.401552 0.000000 24 C 2.787531 2.425178 1.400518 0.000000 25 C 2.413509 2.788062 2.410883 1.385692 0.000000 26 C 8.037039 9.079917 9.037132 7.929215 6.717009 27 C 8.706798 9.616659 9.374809 8.153864 7.067021 28 C 10.089660 11.000208 10.734839 9.492484 8.429505 29 C 10.846680 11.856926 11.718274 10.530850 9.386580 30 C 10.325362 11.435181 11.459056 10.366154 9.133453 31 C 8.970586 10.103835 10.188254 9.147137 7.883123 32 H 7.861304 8.307620 8.038015 7.275380 6.769970 33 H 9.090693 10.050748 10.101014 9.190454 8.135812 34 H 5.119697 6.011299 5.855973 4.738005 3.548714 35 H 6.800430 8.070127 8.399381 7.541845 6.166795 36 H 2.929398 4.249294 5.271572 5.283754 4.287744 37 H 1.085244 2.133287 3.389025 3.872523 3.401767 38 H 2.147716 1.084690 2.156964 3.407012 3.872714 39 H 3.872282 3.407349 2.156222 1.084764 2.148406 40 H 3.394918 3.872279 3.394854 2.143802 1.084242 41 H 8.261418 9.056618 8.683428 7.410622 6.425082 42 H 11.924359 12.923740 12.756523 11.548696 10.426126 43 H 11.052791 12.214853 12.322109 11.275395 10.010094 44 H 7.096507 8.254682 8.566876 7.787970 6.551315 45 H 5.418399 6.520931 6.821053 6.100441 4.908017 46 H 6.437420 7.422753 7.300612 6.143103 4.914159 47 H 6.772234 7.925938 8.079172 7.113758 5.803739 48 H 7.827775 8.929295 8.928866 7.815960 6.534791 26 27 28 29 30 26 C 0.000000 27 C 1.394887 0.000000 28 C 2.408792 1.386253 0.000000 29 C 2.826200 2.428856 1.385974 0.000000 30 C 2.443851 2.786383 2.383007 1.390728 0.000000 31 C 1.395817 2.380399 2.724057 2.395133 1.384813 32 H 5.647087 5.636654 6.471100 7.242133 7.251001 33 H 3.123395 3.608912 4.018618 4.037521 3.598312 34 H 3.194361 3.608191 4.993277 5.875273 5.633106 35 H 2.758822 4.037036 4.994104 5.048793 4.095578 36 H 7.295087 8.311697 9.598257 10.022395 9.203746 37 H 8.337823 9.148433 10.517744 11.160668 10.515001 38 H 10.058665 10.640700 12.026263 12.853436 12.385647 39 H 8.154202 8.194471 9.479639 10.610877 10.587813 40 H 5.896378 6.130375 7.470718 8.477116 8.315922 41 H 2.146074 1.082847 2.148775 3.405120 3.869157 42 H 3.910108 3.404650 2.146980 1.084133 2.164820 43 H 3.410903 3.870300 3.381191 2.164871 1.084472 44 H 2.730384 3.975656 4.912027 4.967122 4.035637 45 H 3.459161 4.487456 5.711464 6.131613 5.426089 46 H 3.320759 3.653275 4.737696 5.443784 5.226146 47 H 4.006099 4.725800 5.640457 5.962515 5.408977 48 H 2.663545 3.188039 3.927836 4.238639 3.852765 31 32 33 34 35 31 C 0.000000 32 H 6.504064 0.000000 33 H 3.107928 4.159382 0.000000 34 H 4.433051 4.956598 4.914417 0.000000 35 H 2.824340 7.117171 4.793978 3.491841 0.000000 36 H 7.843979 8.692602 8.555150 5.240119 5.202173 37 H 9.137494 8.319964 9.275096 5.648439 6.813049 38 H 11.038597 9.063055 10.896354 7.035200 8.939949 39 H 9.445415 7.329083 9.458057 5.023646 8.080757 40 H 7.124436 6.407941 7.538787 2.761099 5.623299 41 H 3.368444 5.281928 4.154405 3.166213 4.518363 42 H 3.389594 8.028190 4.804510 6.929024 6.056296 43 H 2.135144 8.043939 4.123936 6.554258 4.566887 44 H 2.794794 5.150991 2.700561 3.634133 2.571314 45 H 4.099375 4.583104 3.797375 2.546989 3.019534 46 H 4.247986 7.381578 6.216264 2.660751 3.061639 47 H 4.428992 8.571867 6.826962 3.898473 2.516588 48 H 3.068141 7.874185 5.718504 3.755339 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.309128 0.000000 38 H 4.710768 2.459025 0.000000 39 H 6.298284 4.957233 4.301652 0.000000 40 H 4.758808 4.297628 4.956943 2.475030 0.000000 41 H 8.212502 8.814095 10.102335 7.349217 5.443607 42 H 11.085482 12.243971 13.925441 11.587576 9.496619 43 H 9.711918 11.158823 13.133884 11.549634 9.234619 44 H 6.034489 7.108230 9.064128 8.302326 6.104809 45 H 4.819415 5.519037 7.341164 6.672649 4.592474 46 H 5.809190 6.874117 8.448892 6.369648 4.033380 47 H 5.372450 6.959860 8.856386 7.532219 5.145570 48 H 6.701173 8.107918 9.919533 8.081596 5.695645 41 42 43 44 45 41 H 0.000000 42 H 4.289798 0.000000 43 H 4.953140 2.524467 0.000000 44 H 4.460751 5.966586 4.515027 0.000000 45 H 4.563340 7.190353 6.075248 1.773790 0.000000 46 H 3.492318 6.400151 6.061710 4.762890 4.396047 47 H 4.894150 6.877807 5.989393 4.917817 4.818034 48 H 3.550319 5.136666 4.551206 4.417424 4.731641 46 47 48 46 H 0.000000 47 H 1.776069 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310909 0.0724213 0.0655647 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0100086929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000297 0.000009 0.000030 Rot= 1.000000 0.000001 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3096 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1397 611. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190446 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001218 -0.000002915 0.000000517 2 9 -0.000000035 -0.000000852 0.000001081 3 9 -0.000001714 0.000002309 0.000001712 4 8 0.000003671 0.000004529 -0.000008574 5 7 -0.000002563 -0.000002129 0.000003098 6 7 -0.000002051 -0.000000387 0.000000409 7 7 -0.000001705 -0.000001339 0.000000260 8 7 0.000000524 -0.000000137 -0.000001508 9 7 -0.000001267 -0.000000775 -0.000000807 10 6 -0.000000999 0.000002798 0.000001217 11 6 0.000001444 0.000001912 -0.000000457 12 6 0.000002937 0.000003210 -0.000000904 13 6 0.000002260 -0.000001895 -0.000001139 14 6 0.000002557 -0.000001675 -0.000002597 15 6 -0.000001927 -0.000001053 0.000000795 16 6 -0.000006447 -0.000000142 0.000002005 17 6 0.000000415 0.000001364 -0.000003066 18 6 0.000000696 -0.000003457 0.000002485 19 6 0.000000782 0.000001294 0.000001118 20 6 0.000000807 0.000000175 -0.000003658 21 6 -0.000000306 -0.000002110 -0.000000691 22 6 -0.000001646 0.000000058 -0.000001357 23 6 0.000001269 -0.000002070 0.000000281 24 6 -0.000001764 0.000000330 -0.000000040 25 6 -0.000000566 0.000001747 0.000000165 26 6 -0.000000722 0.000001256 -0.000001513 27 6 0.000000540 0.000000744 0.000000799 28 6 0.000003465 0.000001040 -0.000003683 29 6 0.000001762 -0.000000177 0.000001224 30 6 -0.000000657 0.000000694 0.000001896 31 6 -0.000000246 0.000002025 -0.000002543 32 1 -0.000001181 0.000000619 0.000001263 33 1 -0.000001042 0.000000191 0.000000682 34 1 -0.000000606 -0.000005578 0.000011333 35 1 0.000000377 0.000001674 -0.000000006 36 1 -0.000001307 -0.000000355 -0.000001072 37 1 -0.000000354 -0.000001509 0.000000011 38 1 -0.000000405 -0.000001134 -0.000000181 39 1 0.000000514 0.000000334 0.000000034 40 1 0.000001077 -0.000000716 0.000000364 41 1 -0.000000186 0.000000985 0.000001157 42 1 0.000001197 0.000000867 0.000000338 43 1 0.000000341 0.000000234 0.000000079 44 1 -0.000001791 -0.000000260 0.000000755 45 1 -0.000000810 -0.000000674 0.000000648 46 1 0.000001941 0.000000650 -0.000000542 47 1 0.000001609 -0.000000273 -0.000001206 48 1 0.000000895 0.000000575 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011333 RMS 0.000002038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012629 RMS 0.000001187 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= -3.93D-09 DEPred=-3.76D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00302 0.00341 0.00544 0.00765 Eigenvalues --- 0.00960 0.01114 0.01336 0.01587 0.01620 Eigenvalues --- 0.01802 0.01874 0.02033 0.02068 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02184 Eigenvalues --- 0.02187 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02255 0.02265 0.02269 0.02331 Eigenvalues --- 0.02375 0.02480 0.02512 0.02545 0.03110 Eigenvalues --- 0.04483 0.04665 0.05028 0.05219 0.05511 Eigenvalues --- 0.05596 0.05636 0.06012 0.06047 0.06618 Eigenvalues --- 0.07102 0.08327 0.08380 0.09668 0.12718 Eigenvalues --- 0.15108 0.15746 0.15897 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16016 0.16052 0.16273 0.16630 0.18269 Eigenvalues --- 0.19037 0.19807 0.20538 0.22037 0.22300 Eigenvalues --- 0.22398 0.22903 0.23326 0.23437 0.23721 Eigenvalues --- 0.23909 0.24365 0.24715 0.24951 0.24973 Eigenvalues --- 0.25009 0.25061 0.25236 0.25867 0.26987 Eigenvalues --- 0.27730 0.27872 0.29194 0.30342 0.30484 Eigenvalues --- 0.31110 0.32898 0.33662 0.34470 0.34518 Eigenvalues --- 0.34561 0.34630 0.34695 0.34798 0.35326 Eigenvalues --- 0.35419 0.35454 0.35459 0.35484 0.35500 Eigenvalues --- 0.35660 0.35832 0.35889 0.35965 0.36169 Eigenvalues --- 0.38909 0.39779 0.41048 0.41712 0.42448 Eigenvalues --- 0.43000 0.44105 0.45527 0.46236 0.46508 Eigenvalues --- 0.46773 0.46904 0.47150 0.47652 0.47745 Eigenvalues --- 0.48028 0.48177 0.49777 0.50853 0.52448 Eigenvalues --- 0.53369 0.54263 0.54943 0.57688 0.59873 Eigenvalues --- 0.63177 0.65110 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.13116949D-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: 1.69849 -0.69849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017484 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00001 -0.00000 0.00001 3.28140 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00001 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53365 -0.00000 0.00001 -0.00000 0.00000 2.53365 R5 2.64634 0.00000 0.00001 0.00001 0.00002 2.64635 R6 1.84333 0.00001 0.00000 0.00001 0.00002 1.84335 R7 2.54775 -0.00000 0.00001 -0.00000 0.00000 2.54776 R8 2.54353 0.00000 -0.00001 0.00000 -0.00001 2.54352 R9 2.72652 -0.00000 0.00000 -0.00001 -0.00000 2.72652 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00001 -0.00001 0.00000 2.49355 R13 2.46308 0.00000 -0.00001 0.00000 -0.00001 2.46307 R14 2.60276 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04326 R18 2.93391 0.00000 -0.00001 0.00000 -0.00001 2.93390 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 -0.00000 -0.00000 2.95610 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00001 2.89666 R24 2.84025 0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64912 0.00000 -0.00000 0.00000 -0.00000 2.64912 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00001 0.00000 -0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63771 0.00000 0.00001 -0.00001 0.00000 2.63771 R45 2.61964 0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001075 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-1.680357D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961882 7.973271 6.686253 2 9 0 -2.017032 10.803514 2.800305 3 9 0 2.367735 9.393166 -0.053789 4 8 0 1.083328 8.432214 4.456990 5 7 0 1.115100 11.191326 5.098476 6 7 0 2.098625 10.919144 5.979542 7 7 0 2.727518 12.578739 4.577311 8 7 0 -0.484962 7.381983 6.489147 9 7 0 3.758720 4.215347 11.981518 10 6 0 3.039381 11.775870 5.626100 11 6 0 1.508360 12.177437 4.271086 12 6 0 -0.112525 10.433323 5.107250 13 6 0 -0.056858 9.194234 4.173449 14 6 0 -1.349177 8.335453 4.372071 15 6 0 -1.352842 7.109373 3.452109 16 6 0 -1.469469 7.890042 5.802506 17 6 0 -2.181990 7.279845 8.045887 18 6 0 -0.861719 7.036271 7.768038 19 6 0 2.977819 4.697721 11.268889 20 6 0 0.125387 6.444977 8.681256 21 6 0 -0.112098 6.373408 10.060991 22 6 0 0.817245 5.799739 10.912073 23 6 0 2.015186 5.289504 10.393479 24 6 0 2.267815 5.364256 9.017965 25 6 0 1.329187 5.937244 8.174873 26 6 0 0.057273 9.651113 2.724534 27 6 0 1.174628 9.305724 1.964315 28 6 0 1.282554 9.741012 0.652608 29 6 0 0.310033 10.521439 0.047586 30 6 0 -0.809289 10.873667 0.794033 31 6 0 -0.914854 10.437462 2.104105 32 1 0 3.983999 11.826591 6.150518 33 1 0 0.881466 12.567110 3.480993 34 1 0 0.929603 8.011446 5.323499 35 1 0 -2.212331 8.963963 4.134403 36 1 0 -2.732035 7.071900 8.952334 37 1 0 -1.024276 6.786056 10.479807 38 1 0 0.627410 5.750988 11.978908 39 1 0 3.196120 4.970788 8.617783 40 1 0 1.519824 5.990013 7.108829 41 1 0 1.954873 8.700017 2.408043 42 1 0 0.430096 10.843433 -0.980640 43 1 0 -1.602582 11.481849 0.373463 44 1 0 -0.937654 11.088573 4.821867 45 1 0 -0.264789 10.108324 6.138188 46 1 0 -0.464576 6.500401 3.634534 47 1 0 -2.240646 6.497923 3.633286 48 1 0 -1.355058 7.415816 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899347 0.000000 3 F 8.709139 5.418590 0.000000 4 O 4.641548 4.240271 4.787511 0.000000 5 N 5.431270 3.904131 5.598957 2.832880 0.000000 6 N 5.897994 5.201880 6.229135 3.087687 1.348215 7 N 7.617562 5.368420 5.632443 4.462231 2.190074 8 N 2.554135 5.259436 7.415711 2.773478 4.359502 9 N 9.344962 12.690860 13.175481 9.030959 10.150334 10 C 7.183234 5.873492 6.195929 4.046356 2.079168 11 C 6.594778 4.059464 5.214906 3.773845 1.345973 12 C 4.082149 3.014330 5.819789 2.420193 1.442812 13 C 4.030396 2.884023 4.877272 1.400391 2.493498 14 C 2.843841 3.001300 5.875580 2.435909 3.841397 15 C 3.714164 3.809550 5.599084 2.948664 5.046147 16 C 1.736442 4.219164 7.160985 2.936177 4.251367 17 C 1.713965 6.321359 9.527376 4.987027 5.904042 18 C 2.541439 6.340760 8.784380 4.085940 5.319667 19 C 8.185954 11.573511 12.272835 7.996094 9.149351 20 C 3.980822 7.627082 9.487937 4.765625 6.028570 21 C 4.697839 8.716202 10.843307 6.088724 7.024593 22 C 6.071540 9.943423 11.643319 6.976304 7.934471 23 C 6.761459 10.213685 11.229860 6.781363 7.979893 24 C 6.292343 9.306167 9.926673 5.622978 7.116593 25 C 4.977416 7.985220 8.985147 4.484192 6.092243 26 C 5.256013 2.374134 3.622686 2.353700 3.021068 27 C 6.417386 3.623389 2.346039 2.642874 3.658142 28 C 7.585843 4.077840 1.340751 4.028146 4.679444 29 C 7.827547 3.615558 2.348918 4.940212 5.158331 30 C 6.911165 2.342795 3.606130 4.791653 4.725718 31 C 5.590943 1.354063 4.064782 3.681008 3.695305 32 H 7.961178 6.948596 6.857645 4.775324 3.121048 33 H 6.793260 3.460477 4.977711 4.253314 2.136263 34 H 4.123373 4.779624 5.735208 0.975457 3.193224 35 H 2.838174 2.280769 6.221108 3.353832 4.118541 36 H 2.449576 7.230742 10.606894 6.051080 6.828054 37 H 4.422087 8.723548 11.369232 6.589853 7.276129 38 H 6.770064 10.805917 12.691730 7.998505 8.784956 39 H 7.118054 9.748881 9.769331 5.810126 7.443873 40 H 4.919103 7.364952 7.975180 3.631408 5.590972 41 H 6.557875 4.511607 2.590662 2.242653 3.761684 42 H 8.861410 4.503951 2.591673 5.984021 6.127472 43 H 7.349090 2.553717 4.506502 5.761039 5.458566 44 H 4.156747 2.309335 6.129603 3.357639 2.073853 45 H 3.483265 3.833420 6.766256 2.730053 2.039114 46 H 4.209379 4.650036 5.476660 2.608513 5.161712 47 H 3.466618 4.391125 6.573746 3.933036 5.952801 48 H 4.608390 3.474536 4.879125 3.346174 5.255541 6 7 8 9 10 6 N 0.000000 7 N 2.261862 0.000000 8 N 4.409776 6.401674 0.000000 9 N 9.149892 11.217487 7.629060 0.000000 10 C 1.320578 1.357135 5.698429 9.903046 0.000000 11 C 2.202393 1.319532 5.647079 11.309720 2.083589 12 C 2.426128 3.598540 3.370316 10.045165 3.464989 13 C 3.298999 4.401219 2.971529 10.015683 4.285060 14 C 4.598561 5.887873 2.477496 10.048362 5.715637 15 C 5.728429 6.915879 3.170352 10.356364 6.767131 16 C 4.683812 6.410904 1.303402 8.889182 5.954873 17 C 5.986480 8.013275 2.305163 7.757086 7.302899 18 C 5.199909 7.333643 1.377325 6.859992 6.501561 19 C 8.213177 10.341679 6.483984 1.162037 9.052351 20 C 5.586688 7.825374 2.460862 5.391113 6.800276 21 C 6.496864 8.754445 3.730190 4.829998 7.667248 22 C 7.223579 9.472761 4.874577 3.508032 8.282122 23 C 7.154204 9.352442 5.086552 2.591447 8.114790 24 C 6.333831 8.484074 4.247814 3.510760 7.294441 25 C 5.498257 7.681617 2.867068 4.833023 6.596254 26 C 4.045998 4.374241 4.428915 11.355176 4.671900 27 C 4.424810 4.466748 5.189328 11.529693 4.794538 28 C 5.516357 5.054098 6.538679 12.845567 5.653557 29 C 6.208489 5.531286 7.209849 13.931224 6.335832 30 C 5.945380 5.452474 6.688152 13.797092 6.243005 31 C 4.932756 4.895782 5.361843 12.574590 5.461846 32 H 2.099364 2.149291 6.311959 9.590743 1.081614 33 H 3.231102 2.147081 6.148306 12.259261 3.143906 34 H 3.201829 4.964823 1.938028 8.169669 4.325925 35 H 5.080513 6.137173 3.321338 10.944406 6.141048 36 H 6.853761 8.903529 3.348549 7.711404 8.154779 37 H 6.862019 9.081333 4.070793 5.633891 8.060399 38 H 8.053986 10.286510 5.833951 3.487593 9.081574 39 H 6.599071 8.627046 4.888283 3.493126 7.435313 40 H 5.089855 7.160895 2.518085 5.648469 6.163090 41 H 4.207231 4.510786 4.934108 10.724624 4.581803 42 H 7.157783 6.259413 8.283519 14.934149 7.164274 43 H 6.741194 6.133944 7.447119 14.706888 7.016015 44 H 3.253906 3.964075 4.089446 10.979881 4.115334 45 H 2.503662 4.182486 2.757641 9.222815 3.736374 46 H 5.620885 6.929970 2.987711 9.629634 6.638872 47 H 6.624303 7.908867 3.466978 10.530695 7.727013 48 H 6.082065 6.931811 4.177709 11.319810 6.979134 11 12 13 14 15 11 C 0.000000 12 C 2.523563 0.000000 13 C 3.370302 1.552554 0.000000 14 C 4.789212 2.543788 1.564303 0.000000 15 C 5.877284 3.914910 2.558623 1.532846 0.000000 16 C 5.440079 2.965292 2.519962 1.502998 2.479397 17 C 7.200987 4.781496 4.814233 3.912136 4.671117 18 C 6.654137 4.379618 4.269154 3.668526 4.344398 19 C 10.347691 8.967338 8.931583 8.917516 9.255958 20 C 7.363647 5.360692 5.283175 4.931258 5.474537 21 C 8.356772 6.404878 6.528649 6.143598 6.764496 22 C 9.233383 7.485355 7.595768 7.341311 7.878799 23 C 9.229527 7.676603 7.630796 7.540165 7.927052 24 C 8.338409 6.830458 6.598650 6.595073 6.865373 25 C 7.362857 5.630592 5.342331 5.233197 5.556228 26 C 3.298452 2.513567 1.523522 2.534451 2.996370 27 C 3.698554 3.578586 2.531652 3.620540 3.664096 28 C 4.368128 4.719044 3.806483 4.768229 4.659189 29 C 4.692150 5.078043 4.349579 5.121786 5.098836 30 C 4.377352 4.391267 3.847999 4.419996 4.640121 31 C 3.687178 3.108477 2.562022 3.122619 3.617337 32 H 3.127962 4.450967 5.212162 6.617680 7.616786 33 H 1.081244 2.861080 3.568787 4.865872 5.897446 34 H 4.335667 2.645426 1.922162 2.490589 3.086323 35 H 4.918195 2.741284 2.168090 1.093867 2.154936 36 H 8.121670 5.739832 5.873552 4.948502 5.670630 37 H 8.604037 6.557303 6.819485 6.309567 7.042800 38 H 10.074018 8.348141 8.558584 8.273471 8.858494 39 H 8.583594 7.287678 6.940567 7.071546 7.207690 40 H 6.807138 5.139444 4.622706 4.606745 4.782967 41 H 3.970233 3.816307 2.721759 3.860967 3.815915 42 H 5.524749 6.125768 5.433380 6.173110 6.063937 43 H 5.035203 5.072319 4.697056 5.094398 5.353408 44 H 2.733489 1.091620 2.187411 2.819811 4.228788 45 H 3.303234 1.091624 2.176923 2.727295 4.170441 46 H 6.043708 4.214345 2.777300 2.166540 1.092311 47 H 6.835109 4.710504 3.511524 2.171875 1.093111 48 H 5.861845 4.238062 2.825227 2.173075 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.227466 1.371001 0.000000 19 C 7.736320 6.608990 5.697967 0.000000 20 C 3.594298 2.534697 1.469004 4.229081 0.000000 21 C 4.719887 3.027660 2.501790 3.716791 1.401853 22 C 5.975459 4.404673 3.772649 2.451498 2.423127 23 C 6.323184 5.204703 4.268573 1.429411 2.799673 24 C 5.539501 4.941173 3.761906 2.452557 2.423083 25 C 4.156203 3.761327 2.484642 3.718514 1.401197 26 C 3.860858 6.241315 5.754901 10.299111 6.765093 27 C 4.871048 7.235785 6.555939 10.538515 7.375776 28 C 6.125452 8.527660 7.908406 11.874937 8.755687 29 C 6.573430 8.982813 8.551304 12.920930 9.549445 30 C 5.867082 8.209095 7.960220 12.736055 9.093689 31 C 4.524944 6.846967 6.606896 11.493077 7.764081 32 H 6.734823 7.892068 7.003180 8.833511 7.089096 33 H 5.726368 7.627464 7.211633 11.268244 8.068141 34 H 2.449435 4.198648 3.183641 7.107997 3.791453 35 H 2.118423 4.258741 4.329371 9.799968 5.699480 36 H 3.490680 1.080480 2.214025 6.603453 2.937920 37 H 4.826400 2.740091 2.728135 4.582636 2.161677 38 H 6.864430 5.069398 4.647675 2.671689 3.407075 39 H 6.181873 5.880721 4.631883 2.674058 3.406855 40 H 3.775244 4.030530 2.683461 4.593678 2.150343 41 H 4.889228 7.135532 6.279395 9.776471 6.912700 42 H 7.638189 10.049892 9.628221 13.939571 10.620333 43 H 6.511014 8.766906 8.659780 13.627721 9.867896 44 H 3.387489 5.142868 5.010673 9.886254 6.130899 45 H 2.546509 3.913473 3.528491 8.131004 4.476554 46 H 2.764238 4.797611 4.186972 8.566395 5.081390 47 H 2.690395 4.481729 4.391746 9.422078 5.575205 48 H 3.434140 5.704588 5.400836 10.235354 6.522909 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410546 1.401550 0.000000 24 C 2.787522 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410886 1.385692 0.000000 26 C 8.037142 9.080002 9.037133 7.929118 6.716903 27 C 8.706911 9.616757 9.374825 8.153785 7.066935 28 C 10.089771 11.000307 10.734860 9.492414 8.429430 29 C 10.846781 11.857015 11.718285 10.530772 9.386497 30 C 10.325450 11.435256 11.459052 10.366062 9.133353 31 C 8.970674 10.103907 10.188244 9.147036 7.883014 32 H 7.861744 8.308049 8.038186 7.275253 6.769818 33 H 9.090957 10.050990 10.101056 9.190274 8.135607 34 H 5.119779 6.011358 5.855950 4.737880 3.548565 35 H 6.800470 8.070158 8.399379 7.541802 6.166747 36 H 2.929348 4.249277 5.271616 5.283830 4.287822 37 H 1.085243 2.133277 3.389018 3.872513 3.401763 38 H 2.147716 1.084690 2.156960 3.407003 3.872708 39 H 3.872273 3.407340 2.156219 1.084763 2.148405 40 H 3.394912 3.872272 3.394852 2.143797 1.084241 41 H 8.261543 9.056728 8.683457 7.410554 6.425008 42 H 11.924459 12.923828 12.756536 11.548623 10.426048 43 H 11.052869 12.214918 12.322098 11.275298 10.009991 44 H 7.096672 8.254819 8.566873 7.787816 6.551138 45 H 5.418607 6.521095 6.821056 6.100277 4.907825 46 H 6.437369 7.422705 7.300604 6.143136 4.914205 47 H 6.772121 7.925837 8.079145 7.113803 5.803799 48 H 7.827737 8.929259 8.928855 7.815968 6.534804 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408790 1.386254 0.000000 29 C 2.826200 2.428856 1.385972 0.000000 30 C 2.443850 2.786384 2.383006 1.390730 0.000000 31 C 1.395818 2.380401 2.724057 2.395135 1.384812 32 H 5.647057 5.636633 6.471048 7.242046 7.250904 33 H 3.123230 3.608725 4.018391 4.037275 3.598077 34 H 3.194384 3.608228 4.993315 5.875304 5.633127 35 H 2.758806 4.037026 4.994089 5.048775 4.095555 36 H 7.295072 8.311702 9.598257 10.022377 9.203708 37 H 8.338020 9.148634 10.517940 11.160856 10.515180 38 H 10.058801 10.640849 12.026412 12.853575 12.385773 39 H 8.154029 8.194311 9.479493 10.610726 10.587650 40 H 5.896164 6.130181 7.470547 8.476943 8.315737 41 H 2.146074 1.082847 2.148775 3.405119 3.869157 42 H 3.910107 3.404649 2.146978 1.084132 2.164822 43 H 3.410901 3.870301 3.381190 2.164874 1.084472 44 H 2.730381 3.975662 4.912022 4.967104 4.035605 45 H 3.459162 4.487461 5.711460 6.131600 5.426069 46 H 3.320755 3.653280 4.737711 5.443801 5.226157 47 H 4.006105 4.725813 5.640479 5.962541 5.408999 48 H 2.663549 3.188052 3.927859 4.238667 3.852789 31 32 33 34 35 31 C 0.000000 32 H 6.503991 0.000000 33 H 3.107730 4.159381 0.000000 34 H 4.433066 4.956675 4.914390 0.000000 35 H 2.824316 7.117153 4.793871 3.491846 0.000000 36 H 7.843940 8.692662 8.555133 5.240112 5.202158 37 H 9.137677 8.320610 9.275551 5.648604 6.813142 38 H 11.038721 9.063651 10.896726 7.035301 8.940000 39 H 9.445244 7.328723 9.457714 5.023445 8.080685 40 H 7.124235 6.407508 7.538362 2.760788 5.623217 41 H 3.368446 5.281944 4.154255 3.166259 4.518360 42 H 3.389595 8.028091 4.804265 6.929057 6.056278 43 H 2.135143 8.043824 4.123715 6.554275 4.566861 44 H 2.794762 5.150985 2.700595 3.634143 2.571260 45 H 4.099359 4.583099 3.797397 2.546995 3.019542 46 H 4.247989 7.381618 6.216137 2.660751 3.061642 47 H 4.429006 8.571894 6.826845 3.898468 2.516600 48 H 3.068155 7.874194 5.718350 3.755350 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.308966 0.000000 38 H 4.710715 2.459011 0.000000 39 H 6.298382 4.957224 4.301644 0.000000 40 H 4.758918 4.297630 4.956936 2.475021 0.000000 41 H 8.212528 8.814304 10.102494 7.349062 5.443416 42 H 11.085463 12.244156 13.925581 11.587431 9.496457 43 H 9.711866 11.158992 13.134001 11.549470 9.234437 44 H 6.034420 7.108548 9.064352 8.302069 6.104482 45 H 4.819397 5.519415 7.341417 6.672372 4.592109 46 H 5.809215 6.874055 8.448824 6.369708 4.033493 47 H 5.372447 6.959701 8.856245 7.532315 5.145727 48 H 6.701166 8.107882 9.919486 8.081617 5.695691 41 42 43 44 45 41 H 0.000000 42 H 4.289796 0.000000 43 H 4.953140 2.524471 0.000000 44 H 4.460769 5.966567 4.514985 0.000000 45 H 4.563355 7.190338 6.075221 1.773792 0.000000 46 H 3.492324 6.400171 6.061721 4.762865 4.396055 47 H 4.894162 6.877836 5.989415 4.917783 4.818043 48 H 3.550330 5.136696 4.551229 4.417393 4.731647 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774021 1.771984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310936 0.0724212 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0134578280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000239 -0.000025 0.000059 Rot= 1.000000 0.000002 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2937 911. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 5 cycles NFock= 5 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 0.000003399 -0.000001029 -0.000000146 2 9 -0.000001242 0.000000259 -0.000000272 3 9 -0.000002673 0.000002489 0.000002639 4 8 -0.000000176 0.000004854 -0.000004207 5 7 -0.000000559 -0.000005811 0.000003773 6 7 -0.000004499 0.000003653 0.000001105 7 7 -0.000004372 0.000001754 0.000003645 8 7 0.000003137 -0.000000948 0.000000957 9 7 0.000000119 0.000000355 0.000000544 10 6 0.000002602 -0.000001340 -0.000001761 11 6 0.000003328 0.000003769 -0.000002350 12 6 0.000001314 0.000005876 0.000000577 13 6 0.000003782 -0.000006600 0.000001861 14 6 0.000000231 -0.000001269 -0.000000940 15 6 -0.000001462 -0.000000731 -0.000000689 16 6 -0.000008447 0.000000714 -0.000001258 17 6 -0.000000085 -0.000001899 -0.000001008 18 6 0.000000119 -0.000000295 0.000000564 19 6 -0.000001536 -0.000001056 -0.000001402 20 6 -0.000000003 -0.000000143 -0.000002449 21 6 -0.000000190 -0.000001834 0.000001916 22 6 -0.000003492 0.000001021 -0.000000231 23 6 0.000002556 -0.000001072 0.000000043 24 6 -0.000000301 0.000000142 -0.000000731 25 6 0.000000445 0.000000348 -0.000000373 26 6 0.000000689 0.000001085 -0.000000869 27 6 -0.000000549 0.000000845 0.000001292 28 6 0.000006092 -0.000000320 -0.000004388 29 6 -0.000000648 0.000000883 0.000002275 30 6 -0.000000481 0.000000868 0.000001112 31 6 0.000000949 -0.000000012 -0.000002619 32 1 -0.000001123 0.000000623 0.000001383 33 1 -0.000000627 -0.000000351 0.000001021 34 1 -0.000000963 -0.000000959 0.000002802 35 1 0.000000974 0.000000125 -0.000000029 36 1 -0.000001304 -0.000000953 -0.000001201 37 1 -0.000000378 -0.000001414 -0.000000307 38 1 -0.000000776 -0.000000982 -0.000000099 39 1 0.000000648 0.000000222 -0.000000344 40 1 0.000001073 -0.000000649 0.000000213 41 1 0.000000251 0.000000528 0.000001584 42 1 0.000001161 0.000001027 0.000000034 43 1 0.000000422 0.000000310 -0.000000156 44 1 -0.000000973 -0.000001297 0.000001472 45 1 -0.000000555 -0.000001071 -0.000000647 46 1 0.000001595 0.000000541 -0.000000207 47 1 0.000001785 -0.000000267 -0.000001215 48 1 0.000000743 0.000000011 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008447 RMS 0.000002036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004288 RMS 0.000000930 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= -1.89D-09 DEPred=-1.68D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00290 0.00327 0.00388 0.00764 Eigenvalues --- 0.00964 0.01115 0.01350 0.01604 0.01649 Eigenvalues --- 0.01802 0.01877 0.02036 0.02067 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02185 Eigenvalues --- 0.02191 0.02211 0.02215 0.02218 0.02236 Eigenvalues --- 0.02244 0.02256 0.02267 0.02269 0.02332 Eigenvalues --- 0.02380 0.02484 0.02521 0.03093 0.03197 Eigenvalues --- 0.04541 0.04716 0.05080 0.05234 0.05534 Eigenvalues --- 0.05603 0.05634 0.05952 0.06220 0.06640 Eigenvalues --- 0.07133 0.08335 0.08484 0.09708 0.12718 Eigenvalues --- 0.15203 0.15751 0.15836 0.15919 0.15986 Eigenvalues --- 0.15999 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16032 0.16225 0.16734 0.18542 Eigenvalues --- 0.18988 0.19844 0.20528 0.22015 0.22307 Eigenvalues --- 0.22432 0.22875 0.23177 0.23449 0.23639 Eigenvalues --- 0.23897 0.24261 0.24652 0.24944 0.24977 Eigenvalues --- 0.25012 0.25049 0.25561 0.25878 0.26864 Eigenvalues --- 0.27808 0.28875 0.29305 0.30227 0.30501 Eigenvalues --- 0.31434 0.33126 0.33653 0.34461 0.34530 Eigenvalues --- 0.34573 0.34713 0.34800 0.35038 0.35326 Eigenvalues --- 0.35419 0.35454 0.35473 0.35484 0.35515 Eigenvalues --- 0.35662 0.35866 0.35876 0.35971 0.36192 Eigenvalues --- 0.38918 0.39695 0.41121 0.41715 0.42458 Eigenvalues --- 0.43071 0.44282 0.45525 0.46578 0.46748 Eigenvalues --- 0.46905 0.47114 0.47359 0.47683 0.47904 Eigenvalues --- 0.48086 0.48290 0.50195 0.51759 0.52371 Eigenvalues --- 0.53749 0.53940 0.54543 0.57347 0.60221 Eigenvalues --- 0.63892 0.66181 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.33734847D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61008 -0.61008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014909 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28140 -0.00000 0.00000 -0.00001 -0.00000 3.28140 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53365 -0.00000 0.00000 -0.00001 -0.00000 2.53365 R5 2.64635 -0.00000 0.00001 -0.00001 0.00000 2.64636 R6 1.84335 0.00000 0.00001 0.00000 0.00001 1.84336 R7 2.54776 -0.00000 0.00000 -0.00000 -0.00000 2.54776 R8 2.54352 0.00000 -0.00000 0.00001 0.00000 2.54352 R9 2.72652 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46307 0.00000 -0.00001 0.00001 0.00000 2.46307 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04326 -0.00000 0.00000 -0.00000 -0.00000 2.04326 R18 2.93390 0.00000 -0.00000 0.00001 0.00000 2.93391 R19 2.06286 -0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 0.00000 2.06287 R21 2.95610 0.00000 -0.00000 0.00001 0.00000 2.95611 R22 2.87904 0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89666 0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 -0.00000 0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R34 2.64788 0.00000 -0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63771 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61692 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0.00000 2.09104 A55 2.10100 0.00000 -0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 -0.00000 0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09227 0.00000 -0.00001 0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A61 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08145 0.00000 0.00000 0.00000 0.00001 2.08146 A65 2.09352 -0.00000 -0.00000 -0.00000 -0.00001 2.09351 A66 2.09910 -0.00000 0.00000 -0.00001 -0.00001 2.09909 A67 2.14063 0.00000 -0.00001 0.00001 0.00001 2.14064 A68 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09475 0.00000 -0.00000 0.00000 0.00000 2.09475 A70 2.08560 -0.00000 0.00000 -0.00001 -0.00001 2.08559 A71 2.10283 0.00000 0.00000 0.00000 0.00001 2.10284 A72 2.07155 0.00000 -0.00000 0.00000 0.00000 2.07155 A73 2.07605 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-0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13432 0.00000 0.00000 0.00000 0.00001 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00431 0.00000 0.00001 0.00000 0.00001 0.00432 D101 -3.12475 0.00000 0.00001 -0.00000 0.00001 -3.12474 D102 0.01305 -0.00000 0.00001 -0.00000 0.00001 0.01306 D103 -0.00048 0.00000 -0.00000 0.00001 0.00000 -0.00047 D104 3.13732 0.00000 -0.00000 0.00001 0.00000 3.13732 D105 -0.01427 -0.00000 -0.00001 -0.00000 -0.00001 -0.01428 D106 3.12418 -0.00000 -0.00001 -0.00000 -0.00001 3.12417 D107 -3.13809 -0.00000 0.00000 -0.00001 -0.00001 -3.13810 D108 0.00035 -0.00000 0.00000 -0.00001 -0.00001 0.00035 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00405 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13748 0.00000 0.00000 -0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00001 0.00001 3.13849 D122 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000960 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-9.222797D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961924 7.973281 6.686280 2 9 0 -2.017042 10.803530 2.800276 3 9 0 2.367733 9.393103 -0.053768 4 8 0 1.083282 8.432190 4.456993 5 7 0 1.115132 11.191280 5.098489 6 7 0 2.098602 10.919108 5.979620 7 7 0 2.727644 12.578583 4.577314 8 7 0 -0.485001 7.382021 6.489154 9 7 0 3.758822 4.215490 11.981479 10 6 0 3.039439 11.775730 5.626135 11 6 0 1.508483 12.177318 4.271053 12 6 0 -0.112521 10.433329 5.107247 13 6 0 -0.056891 9.194232 4.173452 14 6 0 -1.349234 8.335486 4.372085 15 6 0 -1.352946 7.109413 3.452115 16 6 0 -1.469520 7.890069 5.802520 17 6 0 -2.182018 7.279843 8.045897 18 6 0 -0.861744 7.036287 7.768045 19 6 0 2.977885 4.697809 11.268853 20 6 0 0.125382 6.445005 8.681248 21 6 0 -0.112197 6.373193 10.060956 22 6 0 0.817169 5.799547 10.912026 23 6 0 2.015230 5.289572 10.393453 24 6 0 2.267950 5.364562 9.017970 25 6 0 1.329299 5.937526 8.174887 26 6 0 0.057251 9.651101 2.724533 27 6 0 1.174606 9.305688 1.964328 28 6 0 1.282554 9.740970 0.652619 29 6 0 0.310053 10.521414 0.047587 30 6 0 -0.809273 10.873664 0.794021 31 6 0 -0.914859 10.437464 2.104091 32 1 0 3.984037 11.826430 6.150590 33 1 0 0.881639 12.566982 3.480915 34 1 0 0.929544 8.011427 5.323511 35 1 0 -2.212371 8.964026 4.134437 36 1 0 -2.732062 7.071902 8.952346 37 1 0 -1.024473 6.785625 10.479769 38 1 0 0.627256 5.750608 11.978840 39 1 0 3.196346 4.971296 8.617800 40 1 0 1.520015 5.990468 7.108867 41 1 0 1.954832 8.699969 2.408071 42 1 0 0.430134 10.843402 -0.980638 43 1 0 -1.602551 11.481857 0.373438 44 1 0 -0.937628 11.088605 4.821857 45 1 0 -0.264808 10.108337 6.138184 46 1 0 -0.464669 6.500443 3.634496 47 1 0 -2.240740 6.497959 3.633323 48 1 0 -1.355207 7.415866 2.403200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899402 0.000000 3 F 8.709156 5.418591 0.000000 4 O 4.641553 4.240280 4.787498 0.000000 5 N 5.431298 3.904184 5.598947 2.832863 0.000000 6 N 5.897982 5.201934 6.229197 3.087722 1.348214 7 N 7.617594 5.368494 5.632384 4.462172 2.190074 8 N 2.554133 5.259438 7.415684 2.773453 4.359453 9 N 9.344975 12.690838 13.175355 9.030890 10.150187 10 C 7.183236 5.873555 6.195918 4.046320 2.079169 11 C 6.594831 4.059533 5.214810 3.773772 1.345974 12 C 4.082191 3.014359 5.819777 2.420193 1.442810 13 C 4.030415 2.884033 4.877268 1.400391 2.493498 14 C 2.843846 3.001299 5.875591 2.435917 3.841397 15 C 3.714149 3.809517 5.599099 2.948682 5.046148 16 C 1.736441 4.219183 7.160987 2.936177 4.251362 17 C 1.713962 6.321402 9.527365 4.987015 5.904046 18 C 2.541442 6.340786 8.784353 4.085919 5.319637 19 C 8.185965 11.573501 12.272726 7.996034 9.149230 20 C 3.980826 7.627093 9.487883 4.765585 6.028507 21 C 4.697836 8.716295 10.843318 6.088763 7.024698 22 C 6.071539 9.943495 11.643304 6.976323 7.934531 23 C 6.761471 10.213681 11.229766 6.781307 7.979785 24 C 6.292359 9.306087 9.926506 5.622836 7.116317 25 C 4.977434 7.985139 8.984994 4.484039 6.091964 26 C 5.256038 2.374136 3.622685 2.353700 3.021082 27 C 6.417401 3.623391 2.346040 2.642862 3.658137 28 C 7.585868 4.077843 1.340749 4.028136 4.679444 29 C 7.827583 3.615558 2.348916 4.940203 5.158341 30 C 6.911212 2.342795 3.606130 4.791651 4.725745 31 C 5.590987 1.354063 4.064783 3.681011 3.695339 32 H 7.961162 6.948660 6.857665 4.775303 3.121049 33 H 6.793338 3.460547 4.977547 4.253221 2.136263 34 H 4.123363 4.779637 5.735202 0.975464 3.193203 35 H 2.838188 2.280771 6.221135 3.353836 4.118536 36 H 2.449566 7.230785 10.606883 6.051068 6.828059 37 H 4.422081 8.723725 11.369319 6.589965 7.276392 38 H 6.770057 10.806033 12.691756 7.998563 8.785110 39 H 7.118074 9.748741 9.769087 5.809917 7.443467 40 H 4.919137 7.364801 7.974953 3.631140 5.590528 41 H 6.557869 4.511605 2.590671 2.242630 3.761659 42 H 8.861450 4.503951 2.591669 5.984010 6.127482 43 H 7.349148 2.553717 4.506501 5.761040 5.458603 44 H 4.156813 2.309371 6.129589 3.357639 2.073860 45 H 3.483290 3.833437 6.766247 2.730058 2.039109 46 H 4.209385 4.649983 5.476611 2.608506 5.161687 47 H 3.466587 4.391122 6.573776 3.933040 5.952803 48 H 4.608365 3.474473 4.879184 3.346223 5.255560 6 7 8 9 10 6 N 0.000000 7 N 2.261861 0.000000 8 N 4.409718 6.401599 0.000000 9 N 9.149707 11.217233 7.629063 0.000000 10 C 1.320578 1.357135 5.698347 9.902785 0.000000 11 C 2.202393 1.319531 5.647019 11.309527 2.083590 12 C 2.426125 3.598538 3.370295 10.045093 3.464987 13 C 3.299028 4.401201 2.971508 10.015629 4.285053 14 C 4.598570 5.887863 2.477493 10.048357 5.715625 15 C 5.728459 6.915860 3.170371 10.356400 6.767121 16 C 4.683795 6.410887 1.303402 8.889187 5.954845 17 C 5.986439 8.013270 2.305159 7.757104 7.302866 18 C 5.199847 7.333588 1.377327 6.859997 6.501487 19 C 8.213019 10.341466 6.483988 1.162037 9.052128 20 C 5.586590 7.825268 2.460862 5.391118 6.800152 21 C 6.496944 8.754536 3.730213 4.829998 7.667324 22 C 7.223614 9.472794 4.874594 3.508033 8.282143 23 C 7.154058 9.352255 5.086556 2.591446 8.114590 24 C 6.333501 8.483681 4.247799 3.510763 7.294026 25 C 5.497925 7.681246 2.867045 4.833025 6.595858 26 C 4.046054 4.374237 4.428898 11.355112 4.671915 27 C 4.424868 4.466706 5.189301 11.529598 4.794532 28 C 5.516419 5.054064 6.538657 12.845463 5.653561 29 C 6.208549 5.531285 7.209832 13.931133 6.335855 30 C 5.945438 5.452508 6.688143 13.797029 6.243047 31 C 4.932814 4.895820 5.361836 12.574540 5.461888 32 H 2.099364 2.149292 6.311870 9.590433 1.081614 33 H 3.231101 2.147081 6.148254 12.259086 3.143906 34 H 3.201841 4.964765 1.937992 8.169608 4.325877 35 H 5.080505 6.137174 3.321330 10.944396 6.141038 36 H 6.853715 8.903529 3.348547 7.711441 8.154747 37 H 6.862261 9.081614 4.070839 5.633883 8.060663 38 H 8.054122 10.286664 5.833976 3.487593 9.081717 39 H 6.598598 8.626472 4.888256 3.493131 7.434716 40 H 5.089347 7.160334 2.518046 5.648465 6.162499 41 H 4.207280 4.510709 4.934066 10.724508 4.581769 42 H 7.157842 6.259412 8.283503 14.934051 7.164297 43 H 6.741253 6.134001 7.447117 14.706836 7.016071 44 H 3.253896 3.964096 4.089439 10.979824 4.115345 45 H 2.503637 4.182487 2.757619 9.222763 3.736367 46 H 5.620904 6.929903 2.987753 9.629695 6.638829 47 H 6.624316 7.908853 3.466981 10.530723 7.726995 48 H 6.082128 6.931817 4.177730 11.319856 6.979157 11 12 13 14 15 11 C 0.000000 12 C 2.523563 0.000000 13 C 3.370270 1.552556 0.000000 14 C 4.789199 2.543790 1.564305 0.000000 15 C 5.877253 3.914912 2.558624 1.532845 0.000000 16 C 5.440073 2.965303 2.519965 1.503000 2.479399 17 C 7.201007 4.781523 4.814237 3.912136 4.671107 18 C 6.654106 4.379621 4.269147 3.668530 4.344408 19 C 10.347531 8.967285 8.931539 8.917514 9.255989 20 C 7.363572 5.360673 5.283151 4.931256 5.474552 21 C 8.356881 6.404994 6.528707 6.143623 6.764485 22 C 9.233439 7.485434 7.595804 7.341329 7.878796 23 C 9.229389 7.676558 7.630758 7.540165 7.927081 24 C 8.338085 6.830286 6.598531 6.595048 6.865430 25 C 7.362542 5.630410 5.342203 5.233169 5.556288 26 C 3.298420 2.513569 1.523524 2.534457 2.996366 27 C 3.698474 3.578577 2.531648 3.620547 3.664104 28 C 4.368055 4.719037 3.806482 4.768241 4.659199 29 C 4.692112 5.078039 4.349577 5.121796 5.098836 30 C 4.377357 4.391272 3.848003 4.420006 4.640111 31 C 3.687195 3.108490 2.562029 3.122626 3.617322 32 H 3.127963 4.450964 5.212162 6.617670 7.616785 33 H 1.081244 2.861080 3.568738 4.865854 5.897395 34 H 4.335607 2.645427 1.922164 2.490593 3.086343 35 H 4.918197 2.741273 2.168089 1.093867 2.154940 36 H 8.121699 5.739859 5.873555 4.948499 5.670618 37 H 8.604323 6.557546 6.819621 6.309623 7.042773 38 H 10.074182 8.348290 8.558661 8.273501 8.858475 39 H 8.583114 7.287413 6.940386 7.071504 7.207767 40 H 6.806646 5.139132 4.622488 4.606699 4.783072 41 H 3.970124 3.816285 2.721745 3.860965 3.815927 42 H 5.524710 6.125763 5.433379 6.173123 6.063939 43 H 5.035235 5.072331 4.697063 5.094409 5.353394 44 H 2.733522 1.091620 2.187413 2.819819 4.228788 45 H 3.303244 1.091624 2.176922 2.727285 4.170439 46 H 6.043628 4.214333 2.777275 2.166535 1.092311 47 H 6.835093 4.710510 3.511528 2.171879 1.093110 48 H 5.861827 4.238068 2.825244 2.173073 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431619 0.000000 18 C 2.227471 1.371002 0.000000 19 C 7.736326 6.609005 5.697972 0.000000 20 C 3.594300 2.534703 1.469003 4.229086 0.000000 21 C 4.719907 3.027646 2.501791 3.716791 1.401855 22 C 5.975474 4.404667 3.772650 2.451499 2.423130 23 C 6.323191 5.204718 4.268578 1.429410 2.799679 24 C 5.539494 4.941199 3.761910 2.452558 2.423085 25 C 4.156193 3.761357 2.484646 3.718516 1.401197 26 C 3.860863 6.241323 5.754895 10.299059 6.765068 27 C 4.871047 7.235777 6.555917 10.538432 7.375730 28 C 6.125457 8.527659 7.908389 11.874849 8.755645 29 C 6.573439 8.982826 8.551298 12.920856 9.549414 30 C 5.867097 8.209122 7.960228 12.736006 9.093676 31 C 4.524958 6.846994 6.606906 11.493040 7.764073 32 H 6.734788 7.892014 7.003087 8.833244 7.088948 33 H 5.726370 7.627509 7.211620 11.268101 8.068084 34 H 2.449426 4.198622 3.183608 7.107943 3.791405 35 H 2.118421 4.258745 4.329374 9.799962 5.699477 36 H 3.490675 1.080480 2.214029 6.603486 2.937938 37 H 4.826440 2.740054 2.728142 4.582630 2.161682 38 H 6.864451 5.069380 4.647675 2.671690 3.407078 39 H 6.181856 5.880754 4.631886 2.674061 3.406856 40 H 3.775229 4.030579 2.683474 4.593674 2.150346 41 H 4.889214 7.135501 6.279352 9.776368 6.912633 42 H 7.638200 10.049907 9.628216 13.939490 10.620302 43 H 6.511034 8.766945 8.659798 13.627684 9.867894 44 H 3.387512 5.142918 5.010695 9.886216 6.130897 45 H 2.546510 3.913495 3.528495 8.130968 4.476542 46 H 2.764257 4.797626 4.187007 8.566451 5.081431 47 H 2.690384 4.481697 4.391737 9.422097 5.575202 48 H 3.434140 5.704573 5.400847 10.235396 6.522929 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410547 1.401551 0.000000 24 C 2.787518 2.425166 1.400516 0.000000 25 C 2.413498 2.788054 2.410888 1.385692 0.000000 26 C 8.037195 9.080033 9.037088 7.928995 6.716778 27 C 8.706939 9.616761 9.374753 8.153634 7.066788 28 C 10.089800 11.000311 10.734785 9.492262 8.429288 29 C 10.846824 11.857033 11.718223 10.530634 9.386368 30 C 10.325514 11.435296 11.459014 10.365946 9.133243 31 C 8.970746 10.103956 10.188216 9.146930 7.882909 32 H 7.861800 8.308047 8.037947 7.274790 6.769387 33 H 9.091077 10.051057 10.100936 9.189978 8.135322 34 H 5.119807 6.011368 5.855896 4.737748 3.548410 35 H 6.800498 8.070176 8.399375 7.541771 6.166714 36 H 2.929318 4.249268 5.271649 5.283885 4.287879 37 H 1.085243 2.133269 3.389014 3.872509 3.401763 38 H 2.147715 1.084690 2.156960 3.407002 3.872707 39 H 3.872270 3.407339 2.156218 1.084764 2.148403 40 H 3.394912 3.872269 3.394849 2.143791 1.084240 41 H 8.261546 9.056709 8.683362 7.410381 6.424838 42 H 11.924500 12.923844 12.756469 11.548481 10.425918 43 H 11.052946 12.214971 12.322071 11.275194 10.009893 44 H 7.096802 8.254914 8.566845 7.787667 6.550983 45 H 5.418740 6.521190 6.821026 6.100118 4.907648 46 H 6.437377 7.422723 7.300658 6.143226 4.914301 47 H 6.772055 7.925788 8.079161 7.113881 5.803884 48 H 7.827738 8.929268 8.928893 7.816028 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408791 1.386255 0.000000 29 C 2.826197 2.428855 1.385971 0.000000 30 C 2.443849 2.786385 2.383009 1.390731 0.000000 31 C 1.395820 2.380403 2.724060 2.395133 1.384811 32 H 5.647086 5.636650 6.471077 7.242090 7.250959 33 H 3.123154 3.608587 4.018251 4.037177 3.598043 34 H 3.194388 3.608224 4.993312 5.875302 5.633131 35 H 2.758819 4.037044 4.994117 5.048804 4.095581 36 H 7.295080 8.311694 9.598257 10.022391 9.203737 37 H 8.338152 9.148739 10.518048 11.160981 10.515327 38 H 10.058874 10.640895 12.026458 12.853637 12.385858 39 H 8.153839 8.194088 9.479267 10.610516 10.587466 40 H 5.895956 6.129949 7.470327 8.476742 8.315555 41 H 2.146070 1.082847 2.148780 3.405121 3.869158 42 H 3.910104 3.404647 2.146976 1.084133 2.164823 43 H 3.410902 3.870302 3.381192 2.164874 1.084472 44 H 2.730379 3.975651 4.912014 4.967098 4.035609 45 H 3.459162 4.487453 5.711454 6.131595 5.426071 46 H 3.320704 3.653230 4.737657 5.443741 5.226099 47 H 4.006116 4.725831 5.640507 5.962570 5.409023 48 H 2.663562 3.188102 3.927903 4.238682 3.852773 31 32 33 34 35 31 C 0.000000 32 H 6.504042 0.000000 33 H 3.107716 4.159381 0.000000 34 H 4.433074 4.956636 4.914319 0.000000 35 H 2.824334 7.117141 4.793879 3.491843 0.000000 36 H 7.843968 8.692604 8.555191 5.240087 5.202158 37 H 9.137830 8.320858 9.275846 5.648697 6.813205 38 H 11.038813 9.063779 10.896898 7.035345 8.940032 39 H 9.445073 7.328058 9.457267 5.023259 8.080634 40 H 7.124056 6.406883 7.537910 2.760512 5.623165 41 H 3.368445 5.281938 4.154097 3.166243 4.518368 42 H 3.389594 8.028137 4.804169 6.929054 6.056310 43 H 2.135143 8.043890 4.123725 6.554282 4.566888 44 H 2.794773 5.150991 2.700640 3.634145 2.571254 45 H 4.099365 4.583087 3.797414 2.546999 3.019511 46 H 4.247934 7.381589 6.216030 2.660766 3.061641 47 H 4.429019 8.571878 6.826823 3.898464 2.516626 48 H 3.068131 7.874232 5.718299 3.755396 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298452 4.957220 4.301644 0.000000 40 H 4.759000 4.297637 4.956934 2.475010 0.000000 41 H 8.212497 8.814379 10.102514 7.348815 5.443155 42 H 11.085480 12.244279 13.925641 11.587216 9.496257 43 H 9.711908 11.159153 13.134100 11.549299 9.234271 44 H 6.034470 7.108808 9.064517 8.301830 6.104213 45 H 4.819418 5.519681 7.341583 6.672127 4.591805 46 H 5.809231 6.874044 8.448824 6.369823 4.033646 47 H 5.372412 6.959589 8.856161 7.532438 5.145895 48 H 6.701146 8.107871 9.919482 8.081696 5.695785 41 42 43 44 45 41 H 0.000000 42 H 4.289797 0.000000 43 H 4.953141 2.524471 0.000000 44 H 4.460748 5.966561 4.514997 0.000000 45 H 4.563337 7.190333 6.075228 1.773788 0.000000 46 H 3.492280 6.400112 6.061663 4.762851 4.396055 47 H 4.894172 6.877869 5.989438 4.917798 4.818035 48 H 3.550395 5.136711 4.551197 4.417384 4.731646 46 47 48 46 H 0.000000 47 H 1.776074 0.000000 48 H 1.774020 1.771984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310919 0.0724225 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0172352645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000091 -0.000039 0.000066 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 5 cycles NFock= 5 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 0.000002669 -0.000001641 -0.000001294 2 9 -0.000000788 0.000000362 0.000000191 3 9 -0.000001315 0.000002055 0.000001992 4 8 -0.000002098 0.000002389 0.000000688 5 7 -0.000000207 -0.000003029 0.000004009 6 7 -0.000000440 -0.000002738 -0.000004417 7 7 -0.000000332 -0.000003916 -0.000002201 8 7 0.000002593 -0.000002089 0.000001876 9 7 -0.000000436 -0.000001326 0.000000496 10 6 -0.000002883 0.000006261 0.000006031 11 6 0.000000954 0.000005516 0.000000500 12 6 -0.000000753 0.000004483 0.000001476 13 6 0.000003765 -0.000006067 0.000001538 14 6 0.000000386 -0.000000106 0.000000512 15 6 -0.000000167 -0.000000025 -0.000001362 16 6 -0.000005399 0.000001670 -0.000001573 17 6 -0.000000048 -0.000001938 0.000000684 18 6 -0.000000478 0.000000354 -0.000001551 19 6 -0.000000377 0.000002182 -0.000001316 20 6 -0.000000172 -0.000000617 -0.000001189 21 6 0.000000011 -0.000001188 0.000001836 22 6 -0.000002458 0.000000161 -0.000000115 23 6 0.000001076 -0.000001891 -0.000000545 24 6 0.000000350 -0.000000351 0.000000049 25 6 0.000000272 -0.000000061 -0.000000362 26 6 -0.000000252 0.000001227 -0.000000522 27 6 0.000000036 0.000000959 0.000000333 28 6 0.000004377 -0.000000170 -0.000002458 29 6 -0.000000851 0.000001266 0.000001636 30 6 0.000000222 0.000000648 0.000000152 31 6 0.000001408 -0.000000985 -0.000001121 32 1 -0.000001025 0.000000540 0.000001225 33 1 -0.000000580 -0.000000113 0.000000855 34 1 -0.000000463 0.000001645 -0.000002177 35 1 0.000000895 -0.000000245 -0.000000599 36 1 -0.000000944 -0.000001122 -0.000001108 37 1 -0.000000555 -0.000001162 -0.000000615 38 1 -0.000000812 -0.000000964 -0.000000346 39 1 0.000000313 0.000000187 -0.000000283 40 1 0.000000669 -0.000000276 -0.000000053 41 1 0.000000359 0.000000728 0.000000955 42 1 0.000000925 0.000001098 0.000000128 43 1 0.000000430 0.000000325 -0.000000105 44 1 -0.000000745 -0.000000740 0.000000820 45 1 -0.000000341 -0.000000904 -0.000000668 46 1 0.000001168 0.000000194 -0.000000170 47 1 0.000001311 -0.000000380 -0.000000932 48 1 0.000000731 -0.000000205 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004650 RMS 0.000000782 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= -6.40D-10 DEPred=-9.22D-10 R= 6.94D-01 Trust test= 6.94D-01 RLast= 5.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00170 0.00254 0.00312 0.00372 0.00762 Eigenvalues --- 0.00964 0.01116 0.01366 0.01582 0.01634 Eigenvalues --- 0.01802 0.01878 0.02038 0.02069 0.02078 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02185 Eigenvalues --- 0.02194 0.02211 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02257 0.02267 0.02269 0.02339 Eigenvalues --- 0.02379 0.02485 0.02520 0.03101 0.04453 Eigenvalues --- 0.04599 0.04727 0.05213 0.05480 0.05561 Eigenvalues --- 0.05633 0.05812 0.06043 0.06461 0.06991 Eigenvalues --- 0.07149 0.08357 0.08458 0.09675 0.12723 Eigenvalues --- 0.15134 0.15440 0.15767 0.15920 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16012 0.16046 0.16169 0.16762 0.18462 Eigenvalues --- 0.18983 0.19903 0.20521 0.21956 0.22185 Eigenvalues --- 0.22374 0.22849 0.22971 0.23375 0.23660 Eigenvalues --- 0.23888 0.24373 0.24611 0.24935 0.24968 Eigenvalues --- 0.25014 0.25058 0.25454 0.25870 0.26823 Eigenvalues --- 0.27863 0.28750 0.29297 0.30181 0.30556 Eigenvalues --- 0.31304 0.33087 0.33570 0.34456 0.34525 Eigenvalues --- 0.34573 0.34714 0.34801 0.34887 0.35327 Eigenvalues --- 0.35419 0.35452 0.35459 0.35478 0.35501 Eigenvalues --- 0.35666 0.35857 0.35891 0.35971 0.36169 Eigenvalues --- 0.39085 0.39666 0.41167 0.41720 0.42448 Eigenvalues --- 0.43093 0.44265 0.45530 0.46602 0.46703 Eigenvalues --- 0.46915 0.47152 0.47324 0.47702 0.47856 Eigenvalues --- 0.47950 0.48124 0.50415 0.51162 0.52339 Eigenvalues --- 0.53774 0.54467 0.55960 0.57467 0.60100 Eigenvalues --- 0.64229 0.66347 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.91483472D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70344013D-03 Quartic linear search produced a step of -0.24204. Iteration 1 RMS(Cart)= 0.00006496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28140 -0.00000 0.00000 -0.00001 -0.00001 3.28139 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53365 -0.00000 0.00000 -0.00001 -0.00000 2.53364 R5 2.64636 -0.00000 -0.00000 -0.00001 -0.00001 2.64635 R6 1.84336 -0.00000 -0.00000 0.00001 0.00000 1.84336 R7 2.54776 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54352 0.00000 -0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46307 0.00000 -0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04326 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93391 0.00000 -0.00000 0.00001 0.00001 2.93391 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87904 0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R26 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R34 2.64788 0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86112 -0.00000 0.00000 -0.00001 -0.00001 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10675 -0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26171 0.00000 -0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 -0.00000 0.00000 0.00000 1.78627 A7 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01189 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15033 0.00000 -0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 -0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90309 0.00000 -0.00000 0.00001 0.00001 1.90310 A17 1.85546 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92722 0.00000 -0.00000 0.00000 0.00000 1.92722 A19 1.91284 -0.00000 0.00000 -0.00001 -0.00001 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92644 0.00000 -0.00000 0.00001 0.00001 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92799 0.00000 0.00000 0.00001 0.00001 1.92800 A29 1.88479 -0.00000 0.00000 -0.00001 -0.00001 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89009 -0.00000 0.00000 -0.00000 0.00000 1.89009 A33 1.92171 -0.00000 0.00000 -0.00001 -0.00001 1.92170 A34 1.92826 0.00000 -0.00000 0.00001 0.00001 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00001 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A43 2.10797 -0.00000 0.00000 -0.00001 -0.00001 2.10796 A44 2.24730 0.00000 -0.00000 0.00001 0.00001 2.24730 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09104 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 -0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 -0.00000 0.00000 0.00000 2.09146 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 -0.00000 0.00001 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00001 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00001 -0.00001 2.09909 A67 2.14064 0.00000 -0.00000 0.00001 0.00001 2.14064 A68 2.04332 -0.00000 -0.00000 0.00000 0.00000 2.04332 A69 2.09475 0.00000 -0.00000 0.00000 0.00000 2.09475 A70 2.08559 -0.00000 0.00000 -0.00001 -0.00001 2.08558 A71 2.10284 0.00000 -0.00000 0.00001 0.00000 2.10284 A72 2.07155 0.00000 -0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 -0.00000 0.00000 0.00000 2.07605 A74 2.13559 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 -0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 -0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 -0.00000 0.00000 0.00000 2.08365 A82 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14342 0.00000 0.00001 0.00002 0.00003 3.14345 D1 0.00008 -0.00000 0.00000 0.00001 0.00001 0.00009 D2 3.11787 -0.00000 0.00000 -0.00002 -0.00001 3.11785 D3 0.00703 0.00000 -0.00000 -0.00000 -0.00001 0.00703 D4 -3.11070 0.00000 0.00000 -0.00001 -0.00001 -3.11071 D5 1.23881 0.00000 -0.00000 0.00000 0.00000 1.23881 D6 -0.86957 -0.00000 -0.00000 0.00000 0.00000 -0.86957 D7 -2.96657 0.00000 -0.00000 -0.00000 -0.00000 -2.96657 D8 0.00354 0.00000 0.00001 0.00002 0.00003 0.00357 D9 3.10743 0.00000 0.00001 0.00001 0.00003 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.099943D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973219 6.686272 2 9 0 -2.017052 10.803558 2.800253 3 9 0 2.367713 9.393059 -0.053773 4 8 0 1.083257 8.432197 4.456983 5 7 0 1.115155 11.191253 5.098506 6 7 0 2.098578 10.919076 5.979685 7 7 0 2.727739 12.578479 4.577353 8 7 0 -0.485011 7.382051 6.489157 9 7 0 3.758859 4.215548 11.981473 10 6 0 3.039448 11.775677 5.626238 11 6 0 1.508577 12.177250 4.271053 12 6 0 -0.112523 10.433345 5.107237 13 6 0 -0.056911 9.194240 4.173446 14 6 0 -1.349261 8.335508 4.372090 15 6 0 -1.353001 7.109440 3.452112 16 6 0 -1.469542 7.890082 5.802524 17 6 0 -2.182034 7.279791 8.045886 18 6 0 -0.861750 7.036281 7.768040 19 6 0 2.977928 4.697877 11.268845 20 6 0 0.125389 6.445017 8.681240 21 6 0 -0.112216 6.373139 10.060941 22 6 0 0.817160 5.799512 10.912011 23 6 0 2.015262 5.289621 10.393446 24 6 0 2.268007 5.364675 9.017971 25 6 0 1.329344 5.937620 8.174888 26 6 0 0.057229 9.651101 2.724522 27 6 0 1.174582 9.305671 1.964321 28 6 0 1.282540 9.740943 0.652609 29 6 0 0.310049 10.521398 0.047574 30 6 0 -0.809274 10.873666 0.794003 31 6 0 -0.914870 10.437474 2.104073 32 1 0 3.984023 11.826365 6.150736 33 1 0 0.881785 12.566900 3.480867 34 1 0 0.929513 8.011442 5.323505 35 1 0 -2.212389 8.964066 4.134456 36 1 0 -2.732083 7.071821 8.952325 37 1 0 -1.024524 6.785505 10.479750 38 1 0 0.627226 5.750522 11.978818 39 1 0 3.196433 4.971474 8.617807 40 1 0 1.520084 5.990607 7.108874 41 1 0 1.954796 8.699944 2.408075 42 1 0 0.430139 10.843380 -0.980652 43 1 0 -1.602542 11.481868 0.373414 44 1 0 -0.937609 11.088642 4.821837 45 1 0 -0.264836 10.108353 6.138170 46 1 0 -0.464708 6.500482 3.634456 47 1 0 -2.240780 6.497973 3.633350 48 1 0 -1.355305 7.415898 2.403198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899469 0.000000 3 F 8.709162 5.418592 0.000000 4 O 4.641563 4.240286 4.787484 0.000000 5 N 5.431349 3.904228 5.598963 2.832836 0.000000 6 N 5.897992 5.201975 6.229268 3.087729 1.348213 7 N 7.617648 5.368564 5.632393 4.462115 2.190075 8 N 2.554129 5.259456 7.415668 2.773446 4.359411 9 N 9.344974 12.690855 13.175319 9.030887 10.150116 10 C 7.183256 5.873619 6.196017 4.046320 2.079172 11 C 6.594907 4.059599 5.214783 3.773711 1.345976 12 C 4.082256 3.014376 5.819776 2.420189 1.442808 13 C 4.030441 2.884045 4.877265 1.400388 2.493499 14 C 2.843847 3.001314 5.875592 2.435919 3.841394 15 C 3.714113 3.809513 5.599094 2.948695 5.046148 16 C 1.736437 4.219211 7.160983 2.936180 4.251356 17 C 1.713962 6.321457 9.527360 4.987022 5.904070 18 C 2.541442 6.340821 8.784338 4.085919 5.319620 19 C 8.185965 11.573514 12.272684 7.996024 9.149150 20 C 3.980826 7.627119 9.487856 4.765579 6.028464 21 C 4.697834 8.716341 10.843312 6.088778 7.024701 22 C 6.071537 9.943533 11.643290 6.976333 7.934513 23 C 6.761472 10.213699 11.229729 6.781298 7.979715 24 C 6.292361 9.306084 9.926447 5.622805 7.116199 25 C 4.977436 7.985138 8.984939 4.484004 6.091852 26 C 5.256065 2.374138 3.622685 2.353696 3.021105 27 C 6.417411 3.623392 2.346040 2.642851 3.658151 28 C 7.585885 4.077846 1.340746 4.028125 4.679468 29 C 7.827613 3.615557 2.348915 4.940192 5.158373 30 C 6.911256 2.342794 3.606130 4.791646 4.725785 31 C 5.591032 1.354063 4.064783 3.681010 3.695377 32 H 7.961162 6.948724 6.857796 4.775314 3.121051 33 H 6.793441 3.460616 4.977443 4.253136 2.136263 34 H 4.123360 4.779639 5.735190 0.975465 3.193162 35 H 2.838202 2.280786 6.221144 3.353832 4.118532 36 H 2.449562 7.230845 10.606878 6.051077 6.828095 37 H 4.422077 8.723791 11.369332 6.589996 7.276443 38 H 6.770054 10.806083 12.691754 7.998584 8.785119 39 H 7.118077 9.748721 9.769006 5.809868 7.443309 40 H 4.919146 7.364784 7.974878 3.631075 5.590373 41 H 6.557859 4.511604 2.590677 2.242609 3.761654 42 H 8.861481 4.503951 2.591666 5.983999 6.127514 43 H 7.349204 2.553717 4.506500 5.761037 5.458648 44 H 4.156915 2.309388 6.129578 3.357636 2.073865 45 H 3.483339 3.833440 6.766249 2.730063 2.039105 46 H 4.209367 4.649960 5.476554 2.608499 5.161661 47 H 3.466522 4.391146 6.573781 3.933041 5.952802 48 H 4.608324 3.474449 4.879215 3.346264 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409653 6.401534 0.000000 9 N 9.149605 11.217077 7.629069 0.000000 10 C 1.320579 1.357134 5.698280 9.902632 0.000000 11 C 2.202391 1.319531 5.646975 11.309422 2.083591 12 C 2.426122 3.598538 3.370289 10.045084 3.464988 13 C 3.299044 4.401192 2.971501 10.015625 4.285074 14 C 4.598563 5.887858 2.477495 10.048366 5.715629 15 C 5.728468 6.915852 3.170389 10.356434 6.767141 16 C 4.683767 6.410873 1.303404 8.889195 5.954823 17 C 5.986420 8.013283 2.305157 7.757102 7.302847 18 C 5.199793 7.333545 1.377327 6.859998 6.501426 19 C 8.212904 10.341304 6.483992 1.162037 9.051965 20 C 5.586508 7.825182 2.460863 5.391120 6.800053 21 C 6.496907 8.754504 3.730217 4.829996 7.667268 22 C 7.223559 9.472729 4.874598 3.508031 8.282059 23 C 7.153949 9.352113 5.086560 2.591445 8.114442 24 C 6.333345 8.483480 4.247801 3.510765 7.293828 25 C 5.497776 7.681067 2.867046 4.833028 6.595679 26 C 4.046103 4.374260 4.428894 11.355106 4.671981 27 C 4.424929 4.466711 5.189288 11.529578 4.794611 28 C 5.516489 5.054090 6.538647 12.845438 5.653658 29 C 6.208617 5.531339 7.209828 13.931115 6.335955 30 C 5.945500 5.452577 6.688147 13.797024 6.243139 31 C 4.932867 4.895878 5.361842 12.574542 5.461965 32 H 2.099365 2.149293 6.311792 9.590241 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143908 34 H 3.201815 4.964695 1.937978 8.169611 4.325846 35 H 5.080490 6.137183 3.321329 10.944400 6.141040 36 H 6.853703 8.903557 3.348547 7.711443 8.154734 37 H 6.862270 9.081647 4.070844 5.633880 8.060662 38 H 8.054093 10.286634 5.833981 3.487589 9.081662 39 H 6.598404 8.626208 4.888257 3.493135 7.434468 40 H 5.089158 7.160105 2.518049 5.648465 6.162282 41 H 4.207329 4.510681 4.934038 10.724476 4.581831 42 H 7.157913 6.259469 8.283499 14.934029 7.164403 43 H 6.741313 6.134085 7.447127 14.706837 7.016164 44 H 3.253890 3.964110 4.089452 10.979827 4.115345 45 H 2.503620 4.182486 2.757606 9.222768 3.736354 46 H 5.620899 6.929851 2.987791 9.629752 6.638825 47 H 6.624308 7.908848 3.466980 10.530730 7.727002 48 H 6.082173 6.931843 4.177753 11.319906 6.979220 11 12 13 14 15 11 C 0.000000 12 C 2.523564 0.000000 13 C 3.370257 1.552559 0.000000 14 C 4.789200 2.543793 1.564305 0.000000 15 C 5.877244 3.914916 2.558625 1.532846 0.000000 16 C 5.440074 2.965318 2.519970 1.503001 2.479399 17 C 7.201048 4.781573 4.814256 3.912138 4.671089 18 C 6.654091 4.379641 4.269152 3.668533 4.344412 19 C 10.347421 8.967268 8.931530 8.917520 9.256020 20 C 7.363522 5.360677 5.283149 4.931260 5.474566 21 C 8.356882 6.405034 6.528727 6.143631 6.764489 22 C 9.233413 7.485460 7.595817 7.341336 7.878807 23 C 9.229294 7.676547 7.630750 7.540171 7.927109 24 C 8.337935 6.830240 6.598503 6.595051 6.865471 25 C 7.362407 5.630365 5.342174 5.233170 5.556326 26 C 3.298424 2.513574 1.523526 2.534459 2.996361 27 C 3.698450 3.578576 2.531644 3.620546 3.664099 28 C 4.368046 4.719039 3.806482 4.768245 4.659195 29 C 4.692131 5.078042 4.349577 5.121803 5.098830 30 C 4.377402 4.391280 3.848007 4.420016 4.640106 31 C 3.687237 3.108500 2.562036 3.122636 3.617316 32 H 3.127964 4.450965 5.212188 6.617672 7.616809 33 H 1.081244 2.861081 3.568704 4.865853 5.897369 34 H 4.335542 2.645415 1.922154 2.490586 3.086355 35 H 4.918212 2.741263 2.168084 1.093867 2.154942 36 H 8.121755 5.739916 5.873576 4.948500 5.670593 37 H 8.604384 6.557619 6.819659 6.309633 7.042764 38 H 10.074188 8.348334 8.558684 8.273510 8.858480 39 H 8.582909 7.287340 6.940341 7.071504 7.207819 40 H 6.806462 5.139054 4.622437 4.606701 4.783129 41 H 3.970071 3.816276 2.721732 3.860954 3.815919 42 H 5.524730 6.125766 5.433379 6.173130 6.063934 43 H 5.035296 5.072341 4.697070 5.094423 5.353390 44 H 2.733543 1.091620 2.187418 2.819836 4.228799 45 H 3.303250 1.091624 2.176919 2.727269 4.170430 46 H 6.043576 4.214324 2.777255 2.166532 1.092312 47 H 6.835095 4.710516 3.511530 2.171883 1.093110 48 H 5.861841 4.238080 2.825262 2.173075 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431620 0.000000 18 C 2.227474 1.371002 0.000000 19 C 7.736332 6.609006 5.697974 0.000000 20 C 3.594304 2.534704 1.469003 4.229088 0.000000 21 C 4.719912 3.027641 2.501790 3.716790 1.401856 22 C 5.975479 4.404664 3.772650 2.451499 2.423131 23 C 6.323197 5.204720 4.268580 1.429409 2.799681 24 C 5.539500 4.941203 3.761911 2.452558 2.423085 25 C 4.156198 3.761362 2.484648 3.718516 1.401197 26 C 3.860870 6.241341 5.754901 10.299048 6.765066 27 C 4.871045 7.235779 6.555908 10.538406 7.375713 28 C 6.125460 8.527666 7.908384 11.874819 8.755629 29 C 6.573448 8.982844 8.551301 12.920832 9.549406 30 C 5.867113 8.209155 7.960244 12.735997 9.093681 31 C 4.524975 6.847029 6.606924 11.493037 7.764082 32 H 6.734757 7.891970 7.003006 8.833041 7.088823 33 H 5.726382 7.627575 7.211623 11.268005 8.068052 34 H 2.449419 4.198619 3.183601 7.107939 3.791397 35 H 2.118423 4.258755 4.329378 9.799963 5.699479 36 H 3.490674 1.080480 2.214032 6.603492 2.937944 37 H 4.826446 2.740044 2.728141 4.582629 2.161682 38 H 6.864457 5.069375 4.647674 2.671689 3.407079 39 H 6.181862 5.880759 4.631888 2.674062 3.406856 40 H 3.775238 4.030592 2.683481 4.593671 2.150348 41 H 4.889197 7.135483 6.279326 9.776328 6.912599 42 H 7.638209 10.049926 9.628219 13.939463 10.620293 43 H 6.511056 8.766989 8.659822 13.627681 9.867907 44 H 3.387548 5.142998 5.010738 9.886214 6.130922 45 H 2.546508 3.913540 3.528513 8.130966 4.476551 46 H 2.764271 4.797629 4.187032 8.566506 5.081468 47 H 2.690369 4.481647 4.391715 9.422104 5.575190 48 H 3.434140 5.704554 5.400855 10.235441 6.522950 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410547 1.401552 0.000000 24 C 2.787517 2.425165 1.400516 0.000000 25 C 2.413497 2.788054 2.410889 1.385692 0.000000 26 C 8.037213 9.080045 9.037079 7.928966 6.716749 27 C 8.706943 9.616759 9.374729 8.153589 7.066744 28 C 10.089805 11.000308 10.734759 9.492215 8.429243 29 C 10.846837 11.857038 11.718204 10.530594 9.386331 30 C 10.325541 11.435315 11.459009 10.365920 9.133220 31 C 8.970776 10.103978 10.188217 9.146911 7.882891 32 H 7.861714 8.307930 8.037763 7.274558 6.769182 33 H 9.091099 10.051050 10.100857 9.189841 8.135201 34 H 5.119818 6.011377 5.855892 4.737724 3.548379 35 H 6.800505 8.070181 8.399378 7.541770 6.166713 36 H 2.929316 4.249267 5.271656 5.283896 4.287891 37 H 1.085243 2.133268 3.389014 3.872508 3.401763 38 H 2.147714 1.084690 2.156961 3.407001 3.872706 39 H 3.872268 3.407339 2.156218 1.084764 2.148403 40 H 3.394913 3.872269 3.394848 2.143788 1.084239 41 H 8.261533 9.056690 8.683323 7.410320 6.424777 42 H 11.924512 12.923847 12.756448 11.548439 10.425880 43 H 11.052981 12.214997 12.322073 11.275175 10.009878 44 H 7.096862 8.254957 8.566850 7.787639 6.550958 45 H 5.418787 6.521225 6.821026 6.100085 4.907611 46 H 6.437404 7.422759 7.300711 6.143291 4.914363 47 H 6.772023 7.925765 8.079165 7.113907 5.803908 48 H 7.827749 8.929289 8.928933 7.816082 6.534911 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408792 1.386256 0.000000 29 C 2.826196 2.428853 1.385971 0.000000 30 C 2.443849 2.786385 2.383011 1.390731 0.000000 31 C 1.395821 2.380403 2.724062 2.395133 1.384810 32 H 5.647161 5.636748 6.471197 7.242210 7.251064 33 H 3.123112 3.608498 4.018169 4.037136 3.598050 34 H 3.194382 3.608213 4.993302 5.875292 5.633125 35 H 2.758822 4.037047 4.994129 5.048820 4.095599 36 H 7.295100 8.311697 9.598265 10.022412 9.203773 37 H 8.338189 9.148761 10.518073 11.161016 10.515374 38 H 10.058897 10.640904 12.026467 12.853655 12.385889 39 H 8.153792 8.194023 9.479198 10.610455 10.587420 40 H 5.895907 6.129882 7.470262 8.476687 8.315515 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146974 1.084133 2.164824 43 H 3.410903 3.870302 3.381193 2.164874 1.084472 44 H 2.730377 3.975642 4.912007 4.967092 4.035608 45 H 3.459162 4.487453 5.711457 6.131595 5.426071 46 H 3.320663 3.653178 4.737603 5.443688 5.226055 47 H 4.006124 4.725835 5.640518 5.962588 5.409047 48 H 2.663576 3.188131 3.927928 4.238690 3.852768 31 32 33 34 35 31 C 0.000000 32 H 6.504126 0.000000 33 H 3.107730 4.159384 0.000000 34 H 4.433071 4.956610 4.914243 0.000000 35 H 2.824348 7.117139 4.793903 3.491830 0.000000 36 H 7.844006 8.692564 8.555278 5.240086 5.202166 37 H 9.137880 8.320827 9.275931 5.648720 6.813216 38 H 11.038848 9.063691 10.896925 7.035363 8.940039 39 H 9.445035 7.327773 9.457073 5.023222 8.080630 40 H 7.124020 6.406645 7.537738 2.760452 5.623165 41 H 3.368444 5.282024 4.153984 3.166223 4.518361 42 H 3.389593 8.028266 4.804130 6.929044 6.056328 43 H 2.135143 8.043994 4.123765 6.554278 4.566912 44 H 2.794776 5.150987 2.700674 3.634140 2.571260 45 H 4.099366 4.583070 3.797427 2.546995 3.019475 46 H 4.247897 7.381592 6.215952 2.660778 3.061639 47 H 4.429039 8.571882 6.826824 3.898457 2.516649 48 H 3.068123 7.874305 5.718283 3.755431 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710674 2.458998 0.000000 39 H 6.298465 4.957219 4.301644 0.000000 40 H 4.759019 4.297638 4.956933 2.475006 0.000000 41 H 8.212480 8.814383 10.102507 7.348735 5.443069 42 H 11.085501 12.244313 13.925657 11.587152 9.496201 43 H 9.711957 11.159210 13.134139 11.549260 9.234240 44 H 6.034560 7.108904 9.064580 8.301773 6.104159 45 H 4.819471 5.519761 7.341637 6.672069 4.591736 46 H 5.809229 6.874058 8.448854 6.369898 4.033727 47 H 5.372353 6.959536 8.856126 7.532482 5.145949 48 H 6.701117 8.107867 9.919496 8.081763 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289799 0.000000 43 H 4.953141 2.524471 0.000000 44 H 4.460732 5.966554 4.515001 0.000000 45 H 4.563331 7.190333 6.075230 1.773788 0.000000 46 H 3.492226 6.400058 6.061623 4.762848 4.396051 47 H 4.894163 6.877891 5.989469 4.917823 4.818020 48 H 3.550432 5.136719 4.551183 4.417389 4.731644 46 47 48 46 H 0.000000 47 H 1.776074 0.000000 48 H 1.774020 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310903 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0167131655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000001 -0.000020 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1363 730. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 0.000001208 -0.000000430 -0.000000940 2 9 -0.000000017 -0.000000194 0.000000441 3 9 0.000000188 0.000001593 0.000001086 4 8 -0.000001557 0.000000144 0.000002959 5 7 0.000001731 -0.000001165 0.000001141 6 7 -0.000001921 0.000000346 0.000001236 7 7 -0.000002325 0.000001320 0.000000928 8 7 0.000001932 -0.000000994 0.000001007 9 7 0.000000188 -0.000000336 0.000000521 10 6 -0.000001452 -0.000000223 0.000000372 11 6 0.000000963 0.000002650 -0.000000169 12 6 -0.000001560 0.000001877 0.000001348 13 6 0.000002191 -0.000003138 0.000000129 14 6 -0.000000001 0.000000464 0.000000323 15 6 0.000000754 0.000000191 -0.000001329 16 6 -0.000002424 -0.000000432 -0.000001192 17 6 -0.000000422 -0.000002198 0.000000321 18 6 -0.000000332 0.000000469 -0.000002066 19 6 -0.000001387 0.000000218 -0.000001231 20 6 -0.000000339 -0.000000519 -0.000000523 21 6 -0.000000241 -0.000000942 0.000001152 22 6 -0.000001551 -0.000000220 0.000000032 23 6 0.000000724 -0.000000668 -0.000000557 24 6 0.000000562 -0.000000296 0.000000003 25 6 0.000000512 -0.000000482 -0.000000398 26 6 -0.000000723 0.000001444 -0.000000169 27 6 0.000000496 0.000000884 -0.000000202 28 6 0.000002295 0.000000248 -0.000000492 29 6 -0.000000376 0.000001364 0.000000849 30 6 0.000000527 0.000000545 -0.000000317 31 6 0.000000876 -0.000000949 0.000000064 32 1 -0.000001123 0.000000675 0.000001268 33 1 -0.000000390 0.000000082 0.000000878 34 1 0.000000732 0.000001240 -0.000002415 35 1 0.000000362 -0.000000501 -0.000000638 36 1 -0.000000696 -0.000001273 -0.000000912 37 1 -0.000000591 -0.000001156 -0.000000584 38 1 -0.000000843 -0.000000877 -0.000000390 39 1 0.000000203 0.000000211 -0.000000257 40 1 0.000000419 -0.000000030 -0.000000194 41 1 0.000000443 0.000000894 0.000000371 42 1 0.000000761 0.000001089 0.000000221 43 1 0.000000375 0.000000319 0.000000005 44 1 -0.000000425 -0.000000355 0.000000469 45 1 -0.000000484 -0.000000567 -0.000000395 46 1 0.000000900 -0.000000025 -0.000000263 47 1 0.000001033 -0.000000239 -0.000000778 48 1 0.000000804 -0.000000056 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002734 RMS 0.000000452 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= -5.29D-10 DEPred=-5.10D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00269 0.00310 0.00383 0.00761 Eigenvalues --- 0.00966 0.01118 0.01348 0.01548 0.01629 Eigenvalues --- 0.01802 0.01877 0.02039 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02185 Eigenvalues --- 0.02193 0.02212 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02258 0.02266 0.02270 0.02323 Eigenvalues --- 0.02378 0.02481 0.02520 0.03118 0.04535 Eigenvalues --- 0.04612 0.04825 0.05218 0.05489 0.05563 Eigenvalues --- 0.05649 0.05893 0.06342 0.06569 0.07046 Eigenvalues --- 0.07266 0.08351 0.08461 0.09622 0.12741 Eigenvalues --- 0.15002 0.15368 0.15778 0.15920 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16053 0.16151 0.16723 0.18586 Eigenvalues --- 0.18984 0.20028 0.20551 0.21933 0.22095 Eigenvalues --- 0.22382 0.22944 0.22982 0.23366 0.23680 Eigenvalues --- 0.23891 0.24562 0.24722 0.24918 0.24960 Eigenvalues --- 0.25008 0.25056 0.25257 0.25869 0.26822 Eigenvalues --- 0.27610 0.29174 0.29802 0.30005 0.30860 Eigenvalues --- 0.31172 0.33274 0.33605 0.34452 0.34528 Eigenvalues --- 0.34572 0.34716 0.34793 0.34879 0.35328 Eigenvalues --- 0.35419 0.35451 0.35459 0.35479 0.35501 Eigenvalues --- 0.35670 0.35847 0.35908 0.35978 0.36216 Eigenvalues --- 0.39020 0.39751 0.41105 0.41724 0.42425 Eigenvalues --- 0.42979 0.44332 0.45535 0.46123 0.46628 Eigenvalues --- 0.46876 0.46950 0.47422 0.47745 0.47906 Eigenvalues --- 0.48092 0.48251 0.50426 0.50836 0.52355 Eigenvalues --- 0.53671 0.54448 0.56166 0.57153 0.59699 Eigenvalues --- 0.63702 0.65739 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.42127455D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08524022D-03 Quartic linear search produced a step of -0.04833. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64635 -0.00000 0.00000 -0.00001 -0.00001 2.64634 R6 1.84336 -0.00000 -0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 -0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 -0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93391 0.00000 -0.00000 0.00001 0.00001 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 -0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 -0.00000 0.00000 0.00000 1.56406 A2 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.179957D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973208 6.686265 2 9 0 -2.017049 10.803548 2.800267 3 9 0 2.367698 9.393068 -0.053796 4 8 0 1.083270 8.432199 4.456985 5 7 0 1.115162 11.191257 5.098503 6 7 0 2.098578 10.919089 5.979691 7 7 0 2.727730 12.578511 4.577374 8 7 0 -0.485000 7.382051 6.489158 9 7 0 3.758839 4.215540 11.981490 10 6 0 3.039440 11.775703 5.626255 11 6 0 1.508577 12.177268 4.271060 12 6 0 -0.112515 10.433347 5.107233 13 6 0 -0.056897 9.194237 4.173444 14 6 0 -1.349248 8.335507 4.372088 15 6 0 -1.352989 7.109442 3.452106 16 6 0 -1.469534 7.890078 5.802521 17 6 0 -2.182032 7.279770 8.045878 18 6 0 -0.861745 7.036275 7.768036 19 6 0 2.977914 4.697867 11.268856 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112199 6.373180 10.060947 22 6 0 0.817172 5.799552 10.912020 23 6 0 2.015254 5.289613 10.393452 24 6 0 2.267985 5.364622 9.017973 25 6 0 1.329327 5.937570 8.174886 26 6 0 0.057234 9.651100 2.724518 27 6 0 1.174582 9.305673 1.964307 28 6 0 1.282530 9.740946 0.652594 29 6 0 0.310031 10.521399 0.047569 30 6 0 -0.809288 10.873662 0.794005 31 6 0 -0.914873 10.437466 2.104076 32 1 0 3.984009 11.826399 6.150763 33 1 0 0.881787 12.566910 3.480870 34 1 0 0.929526 8.011447 5.323506 35 1 0 -2.212373 8.964068 4.134452 36 1 0 -2.732087 7.071788 8.952311 37 1 0 -1.024490 6.785586 10.479753 38 1 0 0.627250 5.750596 11.978831 39 1 0 3.196395 4.971385 8.617807 40 1 0 1.520056 5.990522 7.108868 41 1 0 1.954801 8.699948 2.408057 42 1 0 0.430112 10.843385 -0.980658 43 1 0 -1.602561 11.481862 0.373423 44 1 0 -0.937603 11.088640 4.821832 45 1 0 -0.264829 10.108353 6.138165 46 1 0 -0.464693 6.500486 3.634445 47 1 0 -2.240764 6.497971 3.633347 48 1 0 -1.355300 7.415902 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899452 0.000000 3 F 8.709163 5.418592 0.000000 4 O 4.641565 4.240282 4.787501 0.000000 5 N 5.431356 3.904223 5.598975 2.832838 0.000000 6 N 5.897995 5.201968 6.229296 3.087735 1.348211 7 N 7.617653 5.368569 5.632443 4.462135 2.190074 8 N 2.554129 5.259442 7.415681 2.773447 4.359414 9 N 9.344967 12.690847 13.175362 9.030895 10.150131 10 C 7.183260 5.873618 6.196061 4.046334 2.079170 11 C 6.594915 4.059604 5.214809 3.773725 1.345978 12 C 4.082264 3.014364 5.819782 2.420190 1.442808 13 C 4.030445 2.884041 4.877269 1.400385 2.493501 14 C 2.843847 3.001301 5.875592 2.435919 3.841394 15 C 3.714110 3.809499 5.599090 2.948699 5.046148 16 C 1.736435 4.219195 7.160990 2.936182 4.251361 17 C 1.713962 6.321445 9.527370 4.987028 5.904087 18 C 2.541439 6.340805 8.784351 4.085920 5.319628 19 C 8.185958 11.573504 12.272722 7.996030 9.149164 20 C 3.980823 7.627105 9.487877 4.765582 6.028473 21 C 4.697831 8.716312 10.843322 6.088768 7.024680 22 C 6.071533 9.943507 11.643307 6.976326 7.934498 23 C 6.761466 10.213688 11.229762 6.781304 7.979728 24 C 6.292356 9.306089 9.926495 5.622827 7.116244 25 C 4.977432 7.985143 8.984981 4.484028 6.091899 26 C 5.256064 2.374137 3.622685 2.353701 3.021110 27 C 6.417414 3.623392 2.346040 2.642865 3.658161 28 C 7.585885 4.077848 1.340745 4.028140 4.679479 29 C 7.827604 3.615557 2.348915 4.940203 5.158380 30 C 6.911244 2.342795 3.606129 4.791653 4.725789 31 C 5.591022 1.354064 4.064782 3.681012 3.695380 32 H 7.961164 6.948723 6.857850 4.775330 3.121048 33 H 6.793448 3.460624 4.977456 4.253144 2.136264 34 H 4.123362 4.779631 5.735206 0.975463 3.193162 35 H 2.838205 2.280765 6.221135 3.353830 4.118526 36 H 2.449562 7.230834 10.606889 6.051084 6.828117 37 H 4.422073 8.723744 11.369325 6.589972 7.276393 38 H 6.770050 10.806048 12.691764 7.998570 8.785087 39 H 7.118072 9.748738 9.769069 5.809903 7.443375 40 H 4.919143 7.364807 7.974934 3.631123 5.590452 41 H 6.557866 4.511602 2.590679 2.242624 3.761664 42 H 8.861471 4.503951 2.591666 5.984011 6.127521 43 H 7.349188 2.553719 4.506499 5.761043 5.458650 44 H 4.156920 2.309374 6.129578 3.357636 2.073866 45 H 3.483345 3.833424 6.766255 2.730061 2.039105 46 H 4.209368 4.649946 5.476549 2.608500 5.161661 47 H 3.466516 4.391134 6.573776 3.933041 5.952802 48 H 4.608320 3.474439 4.879210 3.346273 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401543 0.000000 9 N 9.149625 11.217103 7.629068 0.000000 10 C 1.320579 1.357135 5.698286 9.902657 0.000000 11 C 2.202393 1.319529 5.646983 11.309444 2.083591 12 C 2.426120 3.598537 3.370292 10.045094 3.464986 13 C 3.299047 4.401206 2.971502 10.015630 4.285082 14 C 4.598563 5.887867 2.477496 10.048367 5.715634 15 C 5.728474 6.915867 3.170396 10.356440 6.767153 16 C 4.683771 6.410882 1.303406 8.889194 5.954830 17 C 5.986434 8.013298 2.305159 7.757094 7.302860 18 C 5.199801 7.333555 1.377326 6.859995 6.501435 19 C 8.212923 10.341328 6.483990 1.162038 9.051989 20 C 5.586519 7.825196 2.460862 5.391117 6.800065 21 C 6.496882 8.754479 3.730212 4.829993 7.667241 22 C 7.223541 9.472711 4.874594 3.508028 8.282040 23 C 7.153967 9.352135 5.086559 2.591445 8.114462 24 C 6.333400 8.483541 4.247806 3.510765 7.293892 25 C 5.497833 7.681128 2.867052 4.833027 6.595742 26 C 4.046113 4.374284 4.428896 11.355119 4.671999 27 C 4.424950 4.466750 5.189298 11.529605 4.794644 28 C 5.516512 5.054135 6.538656 12.845470 5.653695 29 C 6.208633 5.531376 7.209830 13.931138 6.335984 30 C 5.945509 5.452604 6.688144 13.797036 6.243159 31 C 4.932873 4.895900 5.361837 12.574548 5.461979 32 H 2.099364 2.149293 6.311798 9.590269 1.081614 33 H 3.231099 2.147082 6.148225 12.259011 3.143907 34 H 3.201819 4.964708 1.937980 8.169619 4.325855 35 H 5.080483 6.137182 3.321330 10.944400 6.141035 36 H 6.853722 8.903576 3.348549 7.711433 8.154753 37 H 6.862213 9.081587 4.070832 5.633878 8.060599 38 H 8.054055 10.286593 5.833974 3.487586 9.081619 39 H 6.598488 8.626303 4.888264 3.493137 7.434565 40 H 5.089254 7.160205 2.518063 5.648465 6.162386 41 H 4.207354 4.510721 4.934052 10.724509 4.581868 42 H 7.157930 6.259508 8.283502 14.934056 7.164434 43 H 6.741319 6.134107 7.447121 14.706844 7.016179 44 H 3.253886 3.964107 4.089453 10.979835 4.115341 45 H 2.503617 4.182482 2.757607 9.222776 3.736349 46 H 5.620906 6.929868 2.987801 9.629764 6.638838 47 H 6.624311 7.908861 3.466981 10.530727 7.727011 48 H 6.082182 6.931864 4.177761 11.319917 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523566 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789207 2.543792 1.564305 0.000000 15 C 5.877254 3.914916 2.558624 1.532847 0.000000 16 C 5.440084 2.965323 2.519973 1.503001 2.479401 17 C 7.201065 4.781588 4.814263 3.912140 4.671089 18 C 6.654102 4.379648 4.269154 3.668532 4.344414 19 C 10.347441 8.967278 8.931533 8.917520 9.256025 20 C 7.363535 5.360685 5.283152 4.931259 5.474570 21 C 8.356862 6.405016 6.528714 6.143625 6.764498 22 C 9.233399 7.485448 7.595808 7.341332 7.878816 23 C 9.229312 7.676556 7.630754 7.540170 7.927114 24 C 8.337987 6.830274 6.598521 6.595057 6.865474 25 C 7.362461 5.630401 5.342194 5.233177 5.556326 26 C 3.298441 2.513575 1.523528 2.534456 2.996354 27 C 3.698475 3.578582 2.531648 3.620546 3.664095 28 C 4.368072 4.719044 3.806486 4.768244 4.659189 29 C 4.692152 5.078041 4.349579 5.121797 5.098819 30 C 4.377419 4.391276 3.848008 4.420007 4.640093 31 C 3.687254 3.108496 2.562035 3.122626 3.617302 32 H 3.127964 4.450962 5.212196 6.617677 7.616823 33 H 1.081244 2.861081 3.568713 4.865857 5.897374 34 H 4.335552 2.645416 1.922151 2.490587 3.086362 35 H 4.918210 2.741257 2.168081 1.093867 2.154942 36 H 8.121777 5.739935 5.873585 4.948501 5.670589 37 H 8.604333 6.557578 6.819632 6.309619 7.042772 38 H 10.074154 8.348309 8.558667 8.273502 8.858491 39 H 8.582988 7.287389 6.940371 7.071515 7.207819 40 H 6.806549 5.139117 4.622476 4.606715 4.783125 41 H 3.970094 3.816283 2.721735 3.860956 3.815918 42 H 5.524751 6.125765 5.433381 6.173125 6.063924 43 H 5.035310 5.072335 4.697070 5.094413 5.353376 44 H 2.733544 1.091620 2.187422 2.819834 4.228796 45 H 3.303250 1.091623 2.176918 2.727265 4.170429 46 H 6.043585 4.214324 2.777249 2.166531 1.092312 47 H 6.835104 4.710516 3.511528 2.171883 1.093110 48 H 5.861854 4.238081 2.825265 2.173077 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697970 0.000000 20 C 3.594304 2.534701 1.469003 4.229084 0.000000 21 C 4.719908 3.027643 2.501790 3.716788 1.401856 22 C 5.975475 4.404662 3.772649 2.451498 2.423130 23 C 6.323197 5.204714 4.268578 1.429408 2.799678 24 C 5.539504 4.941196 3.761911 2.452557 2.423085 25 C 4.156204 3.761355 2.484648 3.718514 1.401197 26 C 3.860871 6.241346 5.754903 10.299058 6.765071 27 C 4.871051 7.235789 6.555918 10.538430 7.375728 28 C 6.125464 8.527674 7.908393 11.874847 8.755644 29 C 6.573444 8.982844 8.551302 12.920852 9.549413 30 C 5.867105 8.209150 7.960238 12.736005 9.093681 31 C 4.524967 6.847025 6.606918 11.493040 7.764079 32 H 6.734763 7.891982 7.003013 8.833067 7.088835 33 H 5.726389 7.627591 7.211631 11.268022 8.068062 34 H 2.449423 4.198625 3.183605 7.107945 3.791402 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214034 6.603483 2.937943 37 H 4.826435 2.740050 2.728139 4.582629 2.161682 38 H 6.864451 5.069375 4.647673 2.671689 3.407078 39 H 6.181868 5.880751 4.631887 2.674062 3.406855 40 H 3.775249 4.030584 2.683482 4.593670 2.150349 41 H 4.889207 7.135498 6.279341 9.776358 6.912619 42 H 7.638206 10.049925 9.628220 13.939486 10.620302 43 H 6.511046 8.766980 8.659813 13.627685 9.867903 44 H 3.387550 5.143011 5.010742 9.886221 6.130927 45 H 2.546510 3.913556 3.528520 8.130973 4.476558 46 H 2.764276 4.797632 4.187039 8.566516 5.081477 47 H 2.690367 4.481639 4.391710 9.422100 5.575188 48 H 3.434142 5.704553 5.400858 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787519 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410888 1.385692 0.000000 26 C 8.037205 9.080040 9.037089 7.928990 6.716773 27 C 8.706945 9.616766 9.374751 8.153626 7.066779 28 C 10.089808 11.000317 10.734783 9.492254 8.429279 29 C 10.846831 11.857037 11.718220 10.530626 9.386360 30 C 10.325525 11.435305 11.459015 10.365943 9.133241 31 C 8.970758 10.103965 10.188219 9.146928 7.882908 32 H 7.861683 8.307907 8.037785 7.274627 6.769249 33 H 9.091079 10.051035 10.100871 9.189886 8.135247 34 H 5.119810 6.011372 5.855898 4.737746 3.548405 35 H 6.800498 8.070175 8.399377 7.541776 6.166720 36 H 2.929324 4.249269 5.271649 5.283886 4.287881 37 H 1.085243 2.133269 3.389015 3.872510 3.401764 38 H 2.147714 1.084690 2.156962 3.407003 3.872708 39 H 3.872270 3.407342 2.156219 1.084764 2.148403 40 H 3.394915 3.872270 3.394847 2.143788 1.084240 41 H 8.261541 9.056704 8.683351 7.410363 6.424817 42 H 11.924507 12.923848 12.756467 11.548473 10.425910 43 H 11.052960 12.214982 12.322075 11.275194 10.009894 44 H 7.096843 8.254943 8.566857 7.787668 6.550990 45 H 5.418767 6.521211 6.821034 6.100117 4.907647 46 H 6.437420 7.422774 7.300721 6.143296 4.914365 47 H 6.772031 7.925771 8.079161 7.113894 5.803893 48 H 7.827757 8.929299 8.928942 7.816090 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395820 2.380402 2.724063 2.395132 1.384811 32 H 5.647180 5.636786 6.471241 7.242246 7.251087 33 H 3.123125 3.608512 4.018185 4.037149 3.598064 34 H 3.194385 3.608225 4.993315 5.875300 5.633128 35 H 2.758813 4.037040 4.994119 5.048804 4.095581 36 H 7.295106 8.311708 9.598273 10.022411 9.203768 37 H 8.338164 9.148748 10.518059 11.160991 10.515341 38 H 10.058885 10.640904 12.026468 12.853646 12.385870 39 H 8.153828 8.194073 9.479251 10.610501 10.587457 40 H 5.895948 6.129934 7.470313 8.476730 8.315551 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730376 3.975644 4.912007 4.967086 4.035600 45 H 3.459161 4.487459 5.711462 6.131593 5.426065 46 H 3.320654 3.653171 4.737595 5.443677 5.226042 47 H 4.006119 4.725830 5.640512 5.962578 5.409034 48 H 2.663572 3.188128 3.927922 4.238679 3.852754 31 32 33 34 35 31 C 0.000000 32 H 6.504142 0.000000 33 H 3.107745 4.159383 0.000000 34 H 4.433070 4.956620 4.914248 0.000000 35 H 2.824330 7.117135 4.793899 3.491828 0.000000 36 H 7.844002 8.692580 8.555298 5.240094 5.202171 37 H 9.137845 8.320759 9.275881 5.648699 6.813200 38 H 11.038826 9.063641 10.896893 7.035351 8.940030 39 H 9.445065 7.327882 9.457142 5.023255 8.080641 40 H 7.124053 6.406754 7.537814 2.760504 5.623180 41 H 3.368442 5.282067 4.153996 3.166239 4.518356 42 H 3.389593 8.028304 4.804142 6.929053 6.056312 43 H 2.135144 8.044012 4.123778 6.554279 4.566892 44 H 2.794770 5.150982 2.700675 3.634139 2.571252 45 H 4.099359 4.583063 3.797427 2.546992 3.019467 46 H 4.247882 7.381609 6.215955 2.660785 3.061638 47 H 4.429027 8.571892 6.826829 3.898459 2.516654 48 H 3.068110 7.874326 5.718290 3.755441 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308870 0.000000 38 H 4.710681 2.459000 0.000000 39 H 6.298451 4.957221 4.301646 0.000000 40 H 4.759005 4.297639 4.956935 2.475005 0.000000 41 H 8.212496 8.814377 10.102514 7.348791 5.443126 42 H 11.085500 12.244290 13.925649 11.587201 9.496246 43 H 9.711946 11.159171 13.134115 11.549293 9.234272 44 H 6.034577 7.108861 9.064552 8.301817 6.104214 45 H 4.819492 5.519715 7.341610 6.672116 4.591798 46 H 5.809230 6.874074 8.448872 6.369899 4.033721 47 H 5.372340 6.959549 8.856138 7.532463 5.145922 48 H 6.701113 8.107872 9.919507 8.081771 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524470 0.000000 44 H 4.460736 5.966547 4.514991 0.000000 45 H 4.563340 7.190331 6.075221 1.773787 0.000000 46 H 3.492222 6.400049 6.061610 4.762844 4.396051 47 H 4.894160 6.877880 5.989456 4.917821 4.818017 48 H 3.550432 5.136709 4.551169 4.417386 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774021 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310902 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150645150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000023 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000041 -0.000000934 -0.000000988 2 9 -0.000000228 -0.000000055 -0.000000142 3 9 0.000000897 0.000001338 0.000000618 4 8 -0.000000249 0.000000378 0.000000979 5 7 -0.000000072 -0.000000091 0.000000432 6 7 -0.000001002 0.000000488 0.000000735 7 7 -0.000000616 0.000000668 0.000001158 8 7 0.000000375 -0.000000509 -0.000000137 9 7 -0.000000141 -0.000000232 0.000000106 10 6 -0.000000945 0.000000746 0.000000935 11 6 -0.000000470 0.000000846 0.000000901 12 6 -0.000001017 0.000000251 0.000000511 13 6 0.000000173 -0.000000427 -0.000000088 14 6 -0.000000066 0.000000277 -0.000000126 15 6 0.000000953 -0.000000015 -0.000000703 16 6 -0.000000031 -0.000000671 -0.000000792 17 6 -0.000000267 -0.000001237 -0.000000186 18 6 -0.000000204 -0.000000294 -0.000001224 19 6 -0.000000382 -0.000000214 -0.000000117 20 6 -0.000000186 -0.000000632 -0.000000263 21 6 -0.000000386 -0.000000865 -0.000000033 22 6 -0.000000815 -0.000000597 -0.000000143 23 6 -0.000000034 -0.000000407 -0.000000380 24 6 0.000000363 -0.000000163 -0.000000071 25 6 0.000000106 -0.000000173 -0.000000341 26 6 0.000000204 0.000000426 0.000000529 27 6 0.000000390 0.000000810 0.000000258 28 6 0.000000883 0.000000847 0.000000468 29 6 0.000000308 0.000000967 0.000000403 30 6 0.000000495 0.000000457 -0.000000143 31 6 0.000000626 -0.000000086 0.000000275 32 1 -0.000001040 0.000000757 0.000001207 33 1 -0.000000607 0.000000391 0.000000663 34 1 0.000000556 0.000000481 -0.000001094 35 1 0.000000051 -0.000000645 -0.000000453 36 1 -0.000000382 -0.000001223 -0.000000926 37 1 -0.000000586 -0.000001191 -0.000000567 38 1 -0.000000702 -0.000000963 -0.000000367 39 1 0.000000267 0.000000210 -0.000000078 40 1 0.000000292 0.000000085 -0.000000170 41 1 0.000000718 0.000000770 0.000000368 42 1 0.000000694 0.000001044 0.000000396 43 1 0.000000316 0.000000326 0.000000073 44 1 -0.000000386 -0.000000220 0.000000301 45 1 -0.000000392 -0.000000411 -0.000000042 46 1 0.000000784 -0.000000008 -0.000000421 47 1 0.000000851 -0.000000336 -0.000000797 48 1 0.000000865 0.000000037 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001206 RMS 0.000000151 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= -1.07D-10 DEPred=-1.18D-10 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00281 0.00308 0.00424 0.00752 Eigenvalues --- 0.00966 0.01117 0.01303 0.01458 0.01619 Eigenvalues --- 0.01802 0.01878 0.02041 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02187 Eigenvalues --- 0.02194 0.02212 0.02215 0.02220 0.02236 Eigenvalues --- 0.02243 0.02258 0.02266 0.02270 0.02337 Eigenvalues --- 0.02382 0.02467 0.02522 0.03142 0.04382 Eigenvalues --- 0.04707 0.04820 0.05223 0.05531 0.05607 Eigenvalues --- 0.05637 0.05996 0.06516 0.06837 0.07166 Eigenvalues --- 0.07520 0.08350 0.08535 0.09594 0.12727 Eigenvalues --- 0.14723 0.15388 0.15782 0.15920 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16016 0.16045 0.16158 0.16642 0.18638 Eigenvalues --- 0.18886 0.19833 0.20747 0.21357 0.22036 Eigenvalues --- 0.22431 0.22925 0.23272 0.23396 0.23687 Eigenvalues --- 0.23907 0.24235 0.24650 0.24921 0.24964 Eigenvalues --- 0.25015 0.25064 0.25231 0.25884 0.26576 Eigenvalues --- 0.27564 0.29204 0.29944 0.30256 0.30973 Eigenvalues --- 0.32135 0.33372 0.33706 0.34458 0.34535 Eigenvalues --- 0.34582 0.34668 0.34792 0.34928 0.35328 Eigenvalues --- 0.35419 0.35452 0.35460 0.35481 0.35507 Eigenvalues --- 0.35706 0.35865 0.35939 0.36044 0.36317 Eigenvalues --- 0.39013 0.39844 0.41075 0.41752 0.42362 Eigenvalues --- 0.42823 0.44313 0.44910 0.45540 0.46625 Eigenvalues --- 0.46840 0.46967 0.47460 0.47696 0.47996 Eigenvalues --- 0.48132 0.48416 0.50058 0.51025 0.52323 Eigenvalues --- 0.53315 0.54468 0.55147 0.56615 0.59308 Eigenvalues --- 0.63053 0.65437 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.40826947D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15771465D-03 Quartic linear search produced a step of -0.09181. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 -0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 -0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 -0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 -0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 -0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 -0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 -0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 -0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 -0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 -0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A18 1.92722 0.00000 -0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 -0.00000 0.00000 0.00000 1.92801 A29 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 -0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 -0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 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0.00001 0.00001 -3.12467 D28 0.01298 0.00000 -0.00000 0.00000 0.00000 0.01298 D29 3.13934 -0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90270 -0.00000 0.00000 -0.00001 -0.00001 0.90269 D31 3.02132 0.00000 -0.00000 -0.00001 -0.00001 3.02131 D32 -1.14871 0.00000 0.00000 -0.00001 -0.00001 -1.14872 D33 3.03513 -0.00000 -0.00000 -0.00001 -0.00001 3.03512 D34 -1.12943 0.00000 -0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 0.00000 0.00000 -0.00000 -0.00000 0.98372 D36 -1.15919 -0.00000 -0.00000 -0.00001 -0.00001 -1.15920 D37 0.95944 0.00000 -0.00000 -0.00000 -0.00000 0.95943 D38 3.07259 0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04400 0.00000 0.00000 -0.00001 -0.00001 -1.04401 D40 1.08436 0.00000 0.00000 -0.00001 -0.00001 1.08436 D41 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D42 3.12476 0.00000 0.00000 -0.00001 -0.00001 3.12475 D43 -1.03006 -0.00000 0.00000 -0.00001 -0.00001 -1.03007 D44 1.03396 0.00000 0.00000 -0.00001 -0.00001 1.03395 D45 1.01931 -0.00000 -0.00000 -0.00001 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-0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 -0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.003734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973193 6.686264 2 9 0 -2.017047 10.803562 2.800269 3 9 0 2.367678 9.393035 -0.053804 4 8 0 1.083262 8.432200 4.456984 5 7 0 1.115179 11.191250 5.098503 6 7 0 2.098576 10.919086 5.979712 7 7 0 2.727774 12.578474 4.577375 8 7 0 -0.485003 7.382064 6.489162 9 7 0 3.758855 4.215572 11.981489 10 6 0 3.039456 11.775681 5.626276 11 6 0 1.508621 12.177242 4.271049 12 6 0 -0.112508 10.433357 5.107232 13 6 0 -0.056901 9.194242 4.173446 14 6 0 -1.349258 8.335521 4.372094 15 6 0 -1.353010 7.109459 3.452106 16 6 0 -1.469541 7.890085 5.802525 17 6 0 -2.182042 7.279750 8.045874 18 6 0 -0.861750 7.036274 7.768035 19 6 0 2.977926 4.697893 11.268854 20 6 0 0.125390 6.445015 8.681239 21 6 0 -0.112228 6.373124 10.060939 22 6 0 0.817147 5.799501 10.912011 23 6 0 2.015262 5.289631 10.393450 24 6 0 2.268021 5.364700 9.017979 25 6 0 1.329357 5.937639 8.174893 26 6 0 0.057228 9.651100 2.724518 27 6 0 1.174570 9.305660 1.964304 28 6 0 1.282517 9.740926 0.652589 29 6 0 0.310021 10.521385 0.047565 30 6 0 -0.809293 10.873659 0.794003 31 6 0 -0.914876 10.437469 2.104076 32 1 0 3.984017 11.826374 6.150798 33 1 0 0.881849 12.566877 3.480840 34 1 0 0.929521 8.011448 5.323504 35 1 0 -2.212379 8.964088 4.134464 36 1 0 -2.732100 7.071759 8.952303 37 1 0 -1.024545 6.785474 10.479742 38 1 0 0.627203 5.750498 11.978816 39 1 0 3.196455 4.971516 8.617818 40 1 0 1.520107 5.990637 7.108881 41 1 0 1.954785 8.699930 2.408054 42 1 0 0.430100 10.843365 -0.980664 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937589 11.088658 4.821832 45 1 0 -0.264825 10.108364 6.138164 46 1 0 -0.464715 6.500499 3.634439 47 1 0 -2.240785 6.497992 3.633351 48 1 0 -1.355326 7.415922 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899469 0.000000 3 F 8.709159 5.418592 0.000000 4 O 4.641569 4.240280 4.787498 0.000000 5 N 5.431381 3.904232 5.598982 2.832829 0.000000 6 N 5.898006 5.201976 6.229331 3.087744 1.348210 7 N 7.617679 5.368589 5.632451 4.462118 2.190074 8 N 2.554128 5.259442 7.415673 2.773444 4.359406 9 N 9.344966 12.690841 13.175347 9.030887 10.150103 10 C 7.183274 5.873632 6.196096 4.046332 2.079169 11 C 6.594948 4.059622 5.214800 3.773704 1.345979 12 C 4.082290 3.014366 5.819784 2.420190 1.442808 13 C 4.030453 2.884042 4.877268 1.400383 2.493501 14 C 2.843845 3.001300 5.875587 2.435920 3.841394 15 C 3.714097 3.809492 5.599075 2.948702 5.046147 16 C 1.736433 4.219200 7.160984 2.936184 4.251366 17 C 1.713962 6.321459 9.527367 4.987032 5.904108 18 C 2.541438 6.340810 8.784344 4.085921 5.319632 19 C 8.185957 11.573499 12.272707 7.996023 9.149139 20 C 3.980822 7.627107 9.487869 4.765580 6.028468 21 C 4.697829 8.716332 10.843331 6.088786 7.024716 22 C 6.071531 9.943522 11.643313 6.976339 7.934523 23 C 6.761466 10.213685 11.229748 6.781298 7.979707 24 C 6.292358 9.306070 9.926463 5.622801 7.116180 25 C 4.977434 7.985124 8.984950 4.483999 6.091837 26 C 5.256070 2.374137 3.622685 2.353699 3.021114 27 C 6.417415 3.623392 2.346040 2.642862 3.658167 28 C 7.585886 4.077849 1.340744 4.028137 4.679487 29 C 7.827607 3.615557 2.348915 4.940200 5.158390 30 C 6.911251 2.342795 3.606129 4.791650 4.725800 31 C 5.591032 1.354064 4.064782 3.681010 3.695390 32 H 7.961171 6.948738 6.857899 4.775332 3.121047 33 H 6.793489 3.460644 4.977416 4.253113 2.136264 34 H 4.123367 4.779631 5.735200 0.975462 3.193155 35 H 2.838208 2.280766 6.221134 3.353830 4.118528 36 H 2.449560 7.230848 10.606885 6.051089 6.828142 37 H 4.422070 8.723783 11.369351 6.590006 7.276470 38 H 6.770046 10.806074 12.691780 7.998592 8.785136 39 H 7.118074 9.748704 9.769019 5.809859 7.443277 40 H 4.919147 7.364771 7.974883 3.631064 5.590346 41 H 6.557862 4.511602 2.590680 2.242620 3.761666 42 H 8.861474 4.503951 2.591666 5.984008 6.127531 43 H 7.349198 2.553720 4.506499 5.761040 5.458662 44 H 4.156956 2.309378 6.129581 3.357637 2.073869 45 H 3.483372 3.833422 6.766257 2.730061 2.039104 46 H 4.209355 4.649938 5.476527 2.608502 5.161656 47 H 3.466494 4.391130 6.573761 3.933043 5.952802 48 H 4.608308 3.474427 4.879198 3.346280 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409643 6.401527 0.000000 9 N 9.149588 11.217047 7.629067 0.000000 10 C 1.320579 1.357134 5.698268 9.902602 0.000000 11 C 2.202393 1.319529 5.646973 11.309405 2.083590 12 C 2.426118 3.598538 3.370293 10.045084 3.464985 13 C 3.299055 4.401204 2.971498 10.015622 4.285087 14 C 4.598565 5.887867 2.477497 10.048367 5.715635 15 C 5.728481 6.915862 3.170403 10.356453 6.767156 16 C 4.683770 6.410884 1.303407 8.889194 5.954828 17 C 5.986442 8.013317 2.305160 7.757094 7.302869 18 C 5.199795 7.333552 1.377326 6.859995 6.501425 19 C 8.212888 10.341277 6.483989 1.162038 9.051937 20 C 5.586504 7.825178 2.460862 5.391117 6.800043 21 C 6.496910 8.754511 3.730217 4.829992 7.667267 22 C 7.223558 9.472728 4.874597 3.508028 8.282052 23 C 7.153936 9.352093 5.086558 2.591444 8.114418 24 C 6.333323 8.483447 4.247801 3.510765 7.293795 25 C 5.497757 7.681041 2.867046 4.833027 6.595652 26 C 4.046131 4.374290 4.428892 11.355110 4.672016 27 C 4.424978 4.466754 5.189291 11.529593 4.794668 28 C 5.516544 5.054146 6.538650 12.845457 5.653727 29 C 6.208661 5.531395 7.209825 13.931126 6.336016 30 C 5.945531 5.452627 6.688141 13.797026 6.243186 31 C 4.932890 4.895917 5.361834 12.574540 5.462000 32 H 2.099364 2.149293 6.311777 9.590201 1.081614 33 H 3.231098 2.147082 6.148217 12.258975 3.143907 34 H 3.201821 4.964690 1.937979 8.169613 4.325847 35 H 5.080482 6.137188 3.321330 10.944398 6.141037 36 H 6.853732 8.903601 3.348551 7.711437 8.154765 37 H 6.862281 9.081667 4.070842 5.633876 8.060671 38 H 8.054098 10.286641 5.833979 3.487585 9.081661 39 H 6.598373 8.626160 4.888257 3.493140 7.434422 40 H 5.089132 7.160068 2.518053 5.648464 6.162246 41 H 4.207383 4.510717 4.934043 10.724495 4.581889 42 H 7.157959 6.259529 8.283497 14.934044 7.164469 43 H 6.741339 6.134134 7.447119 14.706836 7.016207 44 H 3.253881 3.964114 4.089458 10.979827 4.115340 45 H 2.503606 4.182481 2.757606 9.222768 3.736342 46 H 5.620914 6.929855 2.987811 9.629781 6.638839 47 H 6.624315 7.908858 3.466988 10.530742 7.727012 48 H 6.082194 6.931862 4.177768 11.319931 6.979246 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552564 0.000000 14 C 4.789207 2.543795 1.564305 0.000000 15 C 5.877246 3.914918 2.558622 1.532847 0.000000 16 C 5.440091 2.965333 2.519975 1.503001 2.479400 17 C 7.201092 4.781613 4.814271 3.912140 4.671081 18 C 6.654107 4.379659 4.269155 3.668531 4.344415 19 C 10.347406 8.967269 8.931525 8.917519 9.256036 20 C 7.363527 5.360689 5.283150 4.931260 5.474576 21 C 8.356900 6.405053 6.528732 6.143631 6.764496 22 C 9.233423 7.485475 7.595820 7.341336 7.878817 23 C 9.229284 7.676551 7.630747 7.540170 7.927124 24 C 8.337912 6.830237 6.598496 6.595053 6.865493 25 C 7.362390 5.630364 5.342167 5.233172 5.556345 26 C 3.298438 2.513576 1.523528 2.534454 2.996346 27 C 3.698465 3.578584 2.531648 3.620543 3.664084 28 C 4.368067 4.719047 3.806487 4.768241 4.659175 29 C 4.692156 5.078043 4.349579 5.121793 5.098804 30 C 4.377431 4.391278 3.848008 4.420005 4.640079 31 C 3.687264 3.108498 2.562036 3.122624 3.617291 32 H 3.127963 4.450960 5.212203 6.617678 7.616829 33 H 1.081243 2.861084 3.568700 4.865855 5.897357 34 H 4.335535 2.645419 1.922150 2.490589 3.086367 35 H 4.918217 2.741257 2.168082 1.093866 2.154942 36 H 8.121811 5.739962 5.873593 4.948500 5.670580 37 H 8.604416 6.557646 6.819667 6.309631 7.042764 38 H 10.074206 8.348353 8.558690 8.273509 8.858488 39 H 8.582871 7.287328 6.940330 7.071506 7.207844 40 H 6.806432 5.139046 4.622426 4.606706 4.783155 41 H 3.970077 3.816285 2.721733 3.860951 3.815907 42 H 5.524756 6.125766 5.433381 6.173121 6.063908 43 H 5.035327 5.072337 4.697071 5.094411 5.353363 44 H 2.733555 1.091619 2.187426 2.819841 4.228800 45 H 3.303254 1.091623 2.176917 2.727264 4.170430 46 H 6.043570 4.214326 2.777245 2.166531 1.092312 47 H 6.835100 4.710519 3.511527 2.171883 1.093109 48 H 5.861847 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697970 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719912 3.027638 2.501791 3.716787 1.401857 22 C 5.975478 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860871 6.241351 5.754903 10.299049 6.765068 27 C 4.871048 7.235789 6.555914 10.538418 7.375722 28 C 6.125461 8.527674 7.908389 11.874834 8.755638 29 C 6.573442 8.982846 8.551299 12.920840 9.549409 30 C 5.867105 8.209156 7.960239 12.735996 9.093679 31 C 4.524968 6.847033 6.606920 11.493032 7.764078 32 H 6.734758 7.891982 7.002997 8.833003 7.088805 33 H 5.726398 7.627625 7.211640 11.267990 8.068058 34 H 2.449426 4.198631 3.183607 7.107939 3.791401 35 H 2.118423 4.258761 4.329378 9.799960 5.699479 36 H 3.490675 1.080480 2.214036 6.603487 2.937946 37 H 4.826442 2.740040 2.728141 4.582627 2.161683 38 H 6.864455 5.069369 4.647674 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775244 4.030593 2.683483 4.593669 2.150350 41 H 4.889201 7.135493 6.279333 9.776343 6.912610 42 H 7.638203 10.049927 9.628217 13.939474 10.620297 43 H 6.511047 8.766989 8.659815 13.627677 9.867903 44 H 3.387566 5.143043 5.010757 9.886215 6.130935 45 H 2.546519 3.913584 3.528532 8.130966 4.476564 46 H 2.764276 4.797625 4.187041 8.566531 5.081485 47 H 2.690363 4.481624 4.391708 9.422113 5.575192 48 H 3.434142 5.704547 5.400860 10.235463 6.522963 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037221 9.080051 9.037081 7.928965 6.716747 27 C 8.706958 9.616775 9.374741 8.153596 7.066749 28 C 10.089820 11.000325 10.734772 9.492225 8.429250 29 C 10.846845 11.857047 11.718210 10.530598 9.386333 30 C 10.325542 11.435317 11.459008 10.365918 9.133217 31 C 8.970776 10.103978 10.188213 9.146905 7.882885 32 H 7.861702 8.307912 8.037730 7.274517 6.769149 33 H 9.091120 10.051062 10.100847 9.189816 8.135182 34 H 5.119828 6.011385 5.855893 4.737722 3.548376 35 H 6.800503 8.070179 8.399375 7.541770 6.166714 36 H 2.929317 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394917 3.872271 3.394846 2.143788 1.084240 41 H 8.261551 9.056710 8.683338 7.410330 6.424784 42 H 11.924520 12.923857 12.756457 11.548445 10.425883 43 H 11.052979 12.214996 12.322070 11.275171 10.009872 44 H 7.096882 8.254972 8.566854 7.787637 6.550959 45 H 5.418808 6.521241 6.821030 6.100082 4.907609 46 H 6.437421 7.422778 7.300735 6.143321 4.914390 47 H 6.772019 7.925764 8.079172 7.113923 5.803922 48 H 7.827758 8.929303 8.928953 7.816108 6.534934 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647201 5.636818 6.471283 7.242286 7.251120 33 H 3.123104 3.608476 4.018151 4.037129 3.598061 34 H 3.194383 3.608221 4.993310 5.875295 5.633125 35 H 2.758813 4.037040 4.994120 5.048804 4.095582 36 H 7.295112 8.311709 9.598273 10.022414 9.203775 37 H 8.338198 9.148777 10.518088 11.161022 10.515375 38 H 10.058907 10.640923 12.026487 12.853666 12.385893 39 H 8.153786 8.194026 9.479204 10.610456 10.587416 40 H 5.895901 6.129882 7.470263 8.476685 8.315509 41 H 2.146065 1.082847 2.148785 3.405122 3.869158 42 H 3.910103 3.404645 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967088 4.035603 45 H 3.459160 4.487460 5.711463 6.131593 5.426064 46 H 3.320642 3.653154 4.737575 5.443657 5.226025 47 H 4.006112 4.725820 5.640499 5.962564 5.409023 48 H 2.663565 3.188120 3.927910 4.238663 3.852737 31 32 33 34 35 31 C 0.000000 32 H 6.504165 0.000000 33 H 3.107745 4.159383 0.000000 34 H 4.433068 4.956614 4.914225 0.000000 35 H 2.824330 7.117135 4.793909 3.491830 0.000000 36 H 7.844011 8.692584 8.555340 5.240101 5.202172 37 H 9.137881 8.320825 9.275968 5.648732 6.813212 38 H 11.038849 9.063678 10.896947 7.035373 8.940036 39 H 9.445026 7.327722 9.457031 5.023214 8.080630 40 H 7.124011 6.406606 7.537704 2.760443 5.623169 41 H 3.368442 5.282099 4.153954 3.166231 4.518354 42 H 3.389592 8.028349 4.804123 6.929048 6.056312 43 H 2.135144 8.044044 4.123786 6.554277 4.566893 44 H 2.794774 5.150979 2.700693 3.634144 2.571257 45 H 4.099358 4.583053 3.797435 2.546996 3.019462 46 H 4.247869 7.381614 6.215928 2.660789 3.061638 47 H 4.429018 8.571894 6.826820 3.898462 2.516655 48 H 3.068096 7.874339 5.718270 3.755448 2.475612 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759022 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814402 10.102530 7.348740 5.443068 42 H 11.085502 12.244320 13.925669 11.587156 9.496201 43 H 9.711956 11.159207 13.134139 11.549254 9.234233 44 H 6.034611 7.108931 9.064599 8.301763 6.104154 45 H 4.819522 5.519789 7.341657 6.672058 4.591727 46 H 5.809221 6.874067 8.448871 6.369931 4.033761 47 H 5.372322 6.959522 8.856121 7.532504 5.145972 48 H 6.701104 8.107868 9.919507 8.081794 5.695881 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966549 4.514993 0.000000 45 H 4.563340 7.190331 6.075221 1.773786 0.000000 46 H 3.492205 6.400027 6.061594 4.762848 4.396054 47 H 4.894149 6.877866 5.989445 4.917828 4.818018 48 H 3.550428 5.136691 4.551151 4.417387 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151986939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000027 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000600 -0.000001016 -0.000001095 2 9 0.000000140 -0.000000223 -0.000000328 3 9 0.000001393 0.000001210 0.000000245 4 8 0.000000513 0.000000126 0.000000352 5 7 -0.000000711 0.000001046 -0.000000042 6 7 -0.000000332 0.000000397 0.000000834 7 7 -0.000000673 0.000001001 0.000001350 8 7 -0.000000539 -0.000000259 -0.000000378 9 7 -0.000000281 -0.000000156 -0.000000071 10 6 -0.000000631 0.000000419 0.000001160 11 6 -0.000001183 -0.000000374 0.000000957 12 6 -0.000000767 -0.000000903 0.000000109 13 6 -0.000000539 0.000001020 -0.000000204 14 6 0.000000260 0.000000069 -0.000000340 15 6 0.000000948 -0.000000281 -0.000000520 16 6 0.000001024 -0.000000564 -0.000000467 17 6 -0.000000043 -0.000000796 -0.000000702 18 6 0.000000041 -0.000000890 -0.000000542 19 6 -0.000000083 -0.000000395 0.000000251 20 6 -0.000000084 -0.000000619 -0.000000122 21 6 -0.000000431 -0.000000824 -0.000000849 22 6 0.000000007 -0.000000886 -0.000000362 23 6 -0.000000529 -0.000000186 -0.000000315 24 6 0.000000032 -0.000000136 0.000000038 25 6 0.000000004 -0.000000126 -0.000000090 26 6 0.000000361 0.000000176 0.000000228 27 6 0.000000617 0.000000755 0.000000244 28 6 0.000000022 0.000001121 0.000001195 29 6 0.000000718 0.000000810 -0.000000012 30 6 0.000000410 0.000000412 0.000000069 31 6 0.000000030 0.000000506 0.000000491 32 1 -0.000000856 0.000000849 0.000001279 33 1 -0.000000568 0.000000482 0.000000733 34 1 0.000000169 0.000000220 -0.000000040 35 1 0.000000030 -0.000000494 -0.000000438 36 1 -0.000000220 -0.000001293 -0.000000842 37 1 -0.000000584 -0.000001096 -0.000000562 38 1 -0.000000571 -0.000000952 -0.000000392 39 1 0.000000169 0.000000196 0.000000099 40 1 0.000000166 0.000000059 -0.000000147 41 1 0.000000658 0.000000905 0.000000235 42 1 0.000000688 0.000001044 0.000000409 43 1 0.000000286 0.000000327 0.000000107 44 1 -0.000000421 -0.000000145 0.000000011 45 1 -0.000000432 -0.000000246 0.000000244 46 1 0.000000741 0.000000048 -0.000000539 47 1 0.000000740 -0.000000389 -0.000000814 48 1 0.000000912 0.000000053 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000671 RMS 0.000000142 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 21 DE= -1.18D-11 DEPred=-4.00D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00230 0.00263 0.00308 0.00373 0.00766 Eigenvalues --- 0.00964 0.01098 0.01350 0.01462 0.01618 Eigenvalues --- 0.01802 0.01878 0.02041 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02187 Eigenvalues --- 0.02197 0.02211 0.02218 0.02220 0.02236 Eigenvalues --- 0.02243 0.02259 0.02268 0.02272 0.02304 Eigenvalues --- 0.02382 0.02484 0.02530 0.03152 0.04458 Eigenvalues --- 0.04728 0.04903 0.05243 0.05548 0.05565 Eigenvalues --- 0.05625 0.05932 0.06487 0.06736 0.07175 Eigenvalues --- 0.07372 0.08358 0.08584 0.09600 0.12708 Eigenvalues --- 0.15075 0.15291 0.15788 0.15910 0.15930 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16042 0.16159 0.16771 0.18531 Eigenvalues --- 0.19150 0.19765 0.20704 0.21727 0.21980 Eigenvalues --- 0.22214 0.22906 0.22955 0.23423 0.23658 Eigenvalues --- 0.23912 0.24212 0.24578 0.24904 0.24969 Eigenvalues --- 0.25053 0.25089 0.25228 0.25881 0.26809 Eigenvalues --- 0.27716 0.29172 0.29734 0.30134 0.30998 Eigenvalues --- 0.32194 0.33562 0.33761 0.34465 0.34525 Eigenvalues --- 0.34607 0.34688 0.34809 0.34953 0.35329 Eigenvalues --- 0.35419 0.35456 0.35469 0.35481 0.35509 Eigenvalues --- 0.35701 0.35853 0.35940 0.36138 0.36204 Eigenvalues --- 0.39072 0.39750 0.41252 0.41782 0.42398 Eigenvalues --- 0.42987 0.44390 0.45133 0.45539 0.46608 Eigenvalues --- 0.46856 0.46973 0.47356 0.47657 0.47953 Eigenvalues --- 0.48115 0.48360 0.50216 0.51347 0.52393 Eigenvalues --- 0.52564 0.54070 0.54625 0.56325 0.59449 Eigenvalues --- 0.62935 0.65707 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.95993993D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29506758D-03 Quartic linear search produced a step of -0.40707. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 -0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 0.00000 -0.00000 0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 -0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26171 -0.00000 -0.00000 0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 -0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 -0.00000 0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 0.00000 2.20511 A48 2.11596 0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 0.00000 2.09909 A67 2.14064 0.00000 -0.00000 0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08212 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 -0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00001 3.11785 D3 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 -0.00000 0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 -0.00000 0.00000 -0.00000 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-3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.571264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686266 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367689 9.393047 -0.053797 4 8 0 1.083266 8.432201 4.456983 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098577 10.919090 5.979700 7 7 0 2.727750 12.578494 4.577371 8 7 0 -0.485002 7.382055 6.489159 9 7 0 3.758847 4.215552 11.981488 10 6 0 3.039447 11.775695 5.626263 11 6 0 1.508598 12.177255 4.271051 12 6 0 -0.112512 10.433352 5.107234 13 6 0 -0.056900 9.194240 4.173446 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.353000 7.109450 3.452106 16 6 0 -1.469537 7.890081 5.802522 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977920 4.697877 11.268854 20 6 0 0.125390 6.445014 8.681240 21 6 0 -0.112216 6.373145 10.060943 22 6 0 0.817157 5.799519 10.912015 23 6 0 2.015258 5.289620 10.393451 24 6 0 2.268006 5.364665 9.017976 25 6 0 1.329344 5.937610 8.174891 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305666 1.964308 28 6 0 1.282524 9.740934 0.652593 29 6 0 0.310027 10.521390 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984013 11.826391 6.150777 33 1 0 0.881816 12.566892 3.480852 34 1 0 0.929525 8.011447 5.323502 35 1 0 -2.212379 8.964076 4.134458 36 1 0 -2.732090 7.071787 8.952311 37 1 0 -1.024523 6.785517 10.479747 38 1 0 0.627222 5.750534 11.978822 39 1 0 3.196430 4.971459 8.617813 40 1 0 1.520085 5.990590 7.108876 41 1 0 1.954793 8.699938 2.408057 42 1 0 0.430108 10.843371 -0.980661 43 1 0 -1.602560 11.481862 0.373421 44 1 0 -0.937598 11.088649 4.821836 45 1 0 -0.264824 10.108357 6.138166 46 1 0 -0.464708 6.500488 3.634447 47 1 0 -2.240778 6.497984 3.633346 48 1 0 -1.355308 7.415910 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641565 4.240281 4.787495 0.000000 5 N 5.431363 3.904226 5.598977 2.832832 0.000000 6 N 5.897997 5.201971 6.229311 3.087740 1.348211 7 N 7.617661 5.368576 5.632445 4.462126 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359413 9 N 9.344968 12.690846 13.175350 9.030893 10.150120 10 C 7.183263 5.873623 6.196075 4.046333 2.079170 11 C 6.594926 4.059609 5.214802 3.773712 1.345978 12 C 4.082271 3.014366 5.819783 2.420189 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714106 3.809499 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160984 2.936183 4.251364 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541438 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272711 7.996028 9.149155 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716326 10.843325 6.088781 7.024705 22 C 6.071532 9.943519 11.643308 6.976336 7.934517 23 C 6.761467 10.213688 11.229751 6.781303 7.979720 24 C 6.292358 9.306080 9.926473 5.622814 7.116210 25 C 4.977434 7.985134 8.984960 4.484013 6.091865 26 C 5.256064 2.374137 3.622685 2.353698 3.021110 27 C 6.417411 3.623392 2.346040 2.642860 3.658162 28 C 7.585882 4.077848 1.340744 4.028135 4.679481 29 C 7.827603 3.615557 2.348916 4.940198 5.158383 30 C 6.911246 2.342795 3.606130 4.791649 4.725792 31 C 5.591025 1.354064 4.064782 3.681009 3.695382 32 H 7.961164 6.948729 6.857872 4.775331 3.121048 33 H 6.793463 3.460629 4.977434 4.253126 2.136264 34 H 4.123366 4.779632 5.735197 0.975462 3.193159 35 H 2.838203 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230839 10.606884 6.051085 6.828123 37 H 4.422072 8.723770 11.369339 6.589994 7.276442 38 H 6.770049 10.806066 12.691771 7.998586 8.785120 39 H 7.118074 9.748720 9.769036 5.809879 7.443322 40 H 4.919145 7.364786 7.974901 3.631090 5.590391 41 H 6.557861 4.511603 2.590678 2.242619 3.761664 42 H 8.861470 4.503951 2.591667 5.984006 6.127524 43 H 7.349191 2.553719 4.506499 5.761039 5.458654 44 H 4.156930 2.309379 6.129583 3.357636 2.073868 45 H 3.483354 3.833427 6.766255 2.730058 2.039105 46 H 4.209360 4.649948 5.476542 2.608506 5.161663 47 H 3.466509 4.391131 6.573765 3.933045 5.952802 48 H 4.608317 3.474438 4.879198 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401538 0.000000 9 N 9.149611 11.217080 7.629067 0.000000 10 C 1.320579 1.357135 5.698281 9.902635 0.000000 11 C 2.202393 1.319529 5.646980 11.309428 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299051 4.401205 2.971500 10.015627 4.285085 14 C 4.598566 5.887867 2.477497 10.048367 5.715636 15 C 5.728478 6.915865 3.170398 10.356446 6.767155 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986434 8.013303 2.305159 7.757095 7.302861 18 C 5.199799 7.333554 1.377326 6.859996 6.501431 19 C 8.212910 10.341308 6.483990 1.162038 9.051968 20 C 5.586514 7.825190 2.460862 5.391117 6.800057 21 C 6.496904 8.754503 3.730216 4.829993 7.667263 22 C 7.223557 9.472728 4.874597 3.508028 8.282055 23 C 7.153955 9.352118 5.086559 2.591445 8.114445 24 C 6.333361 8.483493 4.247803 3.510765 7.293843 25 C 5.497793 7.681082 2.867048 4.833027 6.595695 26 C 4.046120 4.374284 4.428894 11.355114 4.672005 27 C 4.424962 4.466750 5.189292 11.529597 4.794654 28 C 5.516526 5.054137 6.538651 12.845461 5.653708 29 C 6.208645 5.531382 7.209826 13.931131 6.335997 30 C 5.945518 5.452612 6.688143 13.797031 6.243169 31 C 4.932879 4.895904 5.361836 12.574544 5.461986 32 H 2.099364 2.149293 6.311791 9.590242 1.081614 33 H 3.231099 2.147082 6.148222 12.258996 3.143907 34 H 3.201822 4.964700 1.937982 8.169617 4.325853 35 H 5.080485 6.137187 3.321330 10.944399 6.141039 36 H 6.853721 8.903582 3.348550 7.711437 8.154753 37 H 6.862259 9.081639 4.070840 5.633877 8.060648 38 H 8.054088 10.286629 5.833978 3.487586 9.081652 39 H 6.598426 8.626227 4.888259 3.493139 7.434490 40 H 5.089185 7.160129 2.518055 5.648465 6.162308 41 H 4.207367 4.510719 4.934045 10.724500 4.581878 42 H 7.157943 6.259516 8.283498 14.934048 7.164449 43 H 6.741327 6.134116 7.447121 14.706841 7.016189 44 H 3.253883 3.964111 4.089456 10.979830 4.115340 45 H 2.503610 4.182482 2.757607 9.222770 3.736344 46 H 5.620914 6.929866 2.987801 9.629768 6.638843 47 H 6.624315 7.908859 3.466987 10.530739 7.727013 48 H 6.082186 6.931860 4.177762 11.319921 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965327 2.519973 1.503001 2.479400 17 C 7.201074 4.781594 4.814264 3.912139 4.671087 18 C 6.654104 4.379651 4.269153 3.668531 4.344414 19 C 10.347427 8.967274 8.931530 8.917520 9.256030 20 C 7.363533 5.360686 5.283151 4.931260 5.474573 21 C 8.356888 6.405038 6.528726 6.143630 6.764497 22 C 9.233418 7.485464 7.595816 7.341335 7.878816 23 C 9.229301 7.676553 7.630751 7.540171 7.927118 24 C 8.337948 6.830253 6.598508 6.595055 6.865483 25 C 7.362422 5.630379 5.342179 5.233174 5.556336 26 C 3.298436 2.513575 1.523527 2.534455 2.996352 27 C 3.698467 3.578583 2.531647 3.620543 3.664089 28 C 4.368066 4.719046 3.806486 4.768242 4.659181 29 C 4.692151 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212200 6.617679 7.616827 33 H 1.081243 2.861084 3.568705 4.865855 5.897364 34 H 4.335543 2.645418 1.922151 2.490589 3.086364 35 H 4.918215 2.741259 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670587 37 H 8.604385 6.557618 6.819654 6.309628 7.042767 38 H 10.074190 8.348336 8.558682 8.273508 8.858488 39 H 8.582925 7.287354 6.940348 7.071510 7.207831 40 H 6.806482 5.139074 4.622447 4.606709 4.783141 41 H 3.970084 3.816285 2.721734 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063915 43 H 5.035315 5.072337 4.697070 5.094413 5.353370 44 H 2.733551 1.091619 2.187424 2.819838 4.228799 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214328 2.777252 2.166532 1.092312 47 H 6.835100 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229084 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299053 6.765069 27 C 4.871047 7.235786 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736001 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734761 7.891979 7.003007 8.833042 7.088824 33 H 5.726393 7.627603 7.211634 11.268009 8.068061 34 H 2.449426 4.198630 3.183608 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864454 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766983 8.659814 13.627682 9.867903 44 H 3.387557 5.143019 5.010746 9.886217 6.130929 45 H 2.546515 3.913564 3.528523 8.130968 4.476559 46 H 2.764272 4.797626 4.187036 8.566520 5.081477 47 H 2.690366 4.481637 4.391713 9.422110 5.575194 48 H 3.434142 5.704552 5.400858 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037085 7.928975 6.716758 27 C 8.706952 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325536 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188216 9.146915 7.882895 32 H 7.861703 8.307920 8.037764 7.274572 6.769198 33 H 9.091105 10.051055 10.100862 9.189850 8.135211 34 H 5.119824 6.011383 5.855898 4.737733 3.548390 35 H 6.800502 8.070178 8.399376 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214992 12.322073 11.275181 10.009882 44 H 7.096863 8.254958 8.566854 7.787649 6.550970 45 H 5.418789 6.521227 6.821030 6.100094 4.907622 46 H 6.437415 7.422771 7.300724 6.143305 4.914375 47 H 6.772028 7.925770 8.079171 7.113914 5.803914 48 H 7.827757 8.929299 8.928944 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636800 6.471259 7.242263 7.251100 33 H 3.123110 3.608491 4.018165 4.037136 3.598058 34 H 3.194382 3.608219 4.993308 5.875294 5.633125 35 H 2.758815 4.037041 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203769 37 H 8.338185 9.148765 10.518075 11.161010 10.515363 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153804 8.194044 9.479222 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443673 5.226039 47 H 4.006115 4.725824 5.640503 5.962567 5.409026 48 H 2.663568 3.188120 3.927912 4.238669 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504150 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956619 4.914236 0.000000 35 H 2.824333 7.117138 4.793905 3.491831 0.000000 36 H 7.844004 8.692576 8.555312 5.240099 5.202169 37 H 9.137868 8.320806 9.275934 5.648723 6.813209 38 H 11.038841 9.063674 10.896929 7.035367 8.940035 39 H 9.445043 7.327799 9.457082 5.023232 8.080635 40 H 7.124028 6.406673 7.537751 2.760468 5.623172 41 H 3.368442 5.282082 4.153974 3.166230 4.518356 42 H 3.389593 8.028323 4.804130 6.929047 6.056313 43 H 2.135144 8.044025 4.123777 6.554277 4.566895 44 H 2.794775 5.150980 2.700687 3.634142 2.571258 45 H 4.099360 4.583057 3.797433 2.546994 3.019469 46 H 4.247882 7.381617 6.215945 2.660787 3.061638 47 H 4.429021 8.571895 6.826821 3.898463 2.516650 48 H 3.068105 7.874329 5.718276 3.755440 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298461 4.957222 4.301648 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814392 10.102523 7.348760 5.443091 42 H 11.085498 12.244308 13.925661 11.587173 9.496218 43 H 9.711949 11.159195 13.134131 11.549270 9.234248 44 H 6.034584 7.108900 9.064578 8.301785 6.104176 45 H 4.819499 5.519759 7.341637 6.672079 4.591752 46 H 5.809224 6.874065 8.448866 6.369913 4.033740 47 H 5.372339 6.959537 8.856132 7.532490 5.145955 48 H 6.701112 8.107870 9.919505 8.081779 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762850 4.396053 47 H 4.894154 6.877869 5.989447 4.917824 4.818019 48 H 3.550425 5.136697 4.551162 4.417389 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153325369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000007 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3454 3379. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000126 -0.000001020 -0.000000834 2 9 -0.000000018 -0.000000162 -0.000000110 3 9 0.000000943 0.000001358 0.000000519 4 8 0.000000223 0.000000324 0.000000257 5 7 -0.000000518 0.000000097 0.000000489 6 7 -0.000000792 0.000000534 0.000000743 7 7 -0.000000630 0.000000682 0.000001241 8 7 0.000000005 -0.000000376 -0.000000325 9 7 -0.000000309 -0.000000147 -0.000000029 10 6 -0.000000792 0.000000661 0.000000986 11 6 -0.000000800 0.000000442 0.000000947 12 6 -0.000000501 -0.000000116 0.000000236 13 6 0.000000070 0.000000139 -0.000000070 14 6 0.000000329 -0.000000178 -0.000000370 15 6 0.000000789 -0.000000124 -0.000000572 16 6 0.000000169 -0.000000431 -0.000000397 17 6 -0.000000214 -0.000001050 -0.000000632 18 6 -0.000000093 -0.000000616 -0.000000599 19 6 -0.000000094 -0.000000359 0.000000097 20 6 -0.000000109 -0.000000604 -0.000000307 21 6 -0.000000416 -0.000000821 -0.000000485 22 6 -0.000000461 -0.000000742 -0.000000331 23 6 -0.000000246 -0.000000332 -0.000000234 24 6 0.000000086 -0.000000086 -0.000000091 25 6 -0.000000000 -0.000000142 -0.000000226 26 6 0.000000164 0.000000367 0.000000110 27 6 0.000000553 0.000000755 0.000000249 28 6 0.000000624 0.000000988 0.000000483 29 6 0.000000590 0.000000861 0.000000268 30 6 0.000000402 0.000000446 0.000000092 31 6 0.000000255 0.000000218 0.000000098 32 1 -0.000000963 0.000000794 0.000001247 33 1 -0.000000621 0.000000454 0.000000664 34 1 0.000000140 0.000000162 0.000000036 35 1 0.000000144 -0.000000425 -0.000000464 36 1 -0.000000335 -0.000001308 -0.000000878 37 1 -0.000000587 -0.000001132 -0.000000561 38 1 -0.000000617 -0.000000969 -0.000000367 39 1 0.000000243 0.000000212 0.000000038 40 1 0.000000276 0.000000051 -0.000000156 41 1 0.000000580 0.000000892 0.000000334 42 1 0.000000729 0.000001036 0.000000388 43 1 0.000000299 0.000000327 0.000000079 44 1 -0.000000506 -0.000000178 0.000000131 45 1 -0.000000462 -0.000000271 0.000000138 46 1 0.000000849 0.000000085 -0.000000487 47 1 0.000000845 -0.000000355 -0.000000835 48 1 0.000000903 0.000000059 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000548 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 0.000000034 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 22 DE= -5.41D-11 DEPred=-2.57D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00213 0.00248 0.00313 0.00362 0.00762 Eigenvalues --- 0.00959 0.01104 0.01295 0.01483 0.01625 Eigenvalues --- 0.01802 0.01878 0.02042 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02187 Eigenvalues --- 0.02196 0.02211 0.02216 0.02219 0.02236 Eigenvalues --- 0.02243 0.02258 0.02267 0.02271 0.02349 Eigenvalues --- 0.02383 0.02471 0.02524 0.03150 0.04434 Eigenvalues --- 0.04722 0.04832 0.05238 0.05507 0.05555 Eigenvalues --- 0.05631 0.05949 0.06518 0.06815 0.07258 Eigenvalues --- 0.07478 0.08353 0.08619 0.09621 0.12711 Eigenvalues --- 0.15054 0.15454 0.15751 0.15901 0.15927 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16045 0.16169 0.16765 0.18475 Eigenvalues --- 0.19076 0.19649 0.20550 0.21561 0.21984 Eigenvalues --- 0.22218 0.22862 0.22993 0.23429 0.23667 Eigenvalues --- 0.23911 0.24339 0.24602 0.24916 0.24963 Eigenvalues --- 0.25045 0.25085 0.25192 0.25866 0.26728 Eigenvalues --- 0.27693 0.29166 0.29923 0.30201 0.31093 Eigenvalues --- 0.32330 0.33558 0.33759 0.34466 0.34515 Eigenvalues --- 0.34601 0.34687 0.34801 0.35006 0.35328 Eigenvalues --- 0.35419 0.35456 0.35466 0.35482 0.35509 Eigenvalues --- 0.35707 0.35861 0.35941 0.36158 0.36187 Eigenvalues --- 0.39112 0.39641 0.41359 0.41807 0.42410 Eigenvalues --- 0.42974 0.44395 0.45088 0.45541 0.46656 Eigenvalues --- 0.46852 0.46981 0.47484 0.47633 0.47921 Eigenvalues --- 0.48123 0.48473 0.50492 0.51022 0.52313 Eigenvalues --- 0.52977 0.54085 0.54676 0.56295 0.59439 Eigenvalues --- 0.63108 0.65983 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.56285688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13436748D-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 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -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=-5.847614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973195 6.686262 2 9 0 -2.017047 10.803564 2.800270 3 9 0 2.367675 9.393035 -0.053807 4 8 0 1.083263 8.432203 4.456983 5 7 0 1.115179 11.191249 5.098505 6 7 0 2.098571 10.919087 5.979719 7 7 0 2.727779 12.578467 4.577378 8 7 0 -0.485002 7.382064 6.489161 9 7 0 3.758856 4.215572 11.981490 10 6 0 3.039455 11.775678 5.626283 11 6 0 1.508626 12.177236 4.271047 12 6 0 -0.112510 10.433357 5.107231 13 6 0 -0.056902 9.194243 4.173444 14 6 0 -1.349257 8.335521 4.372093 15 6 0 -1.353009 7.109458 3.452107 16 6 0 -1.469539 7.890086 5.802524 17 6 0 -2.182040 7.279753 8.045873 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977927 4.697893 11.268855 20 6 0 0.125390 6.445016 8.681239 21 6 0 -0.112229 6.373121 10.060939 22 6 0 0.817147 5.799499 10.912011 23 6 0 2.015263 5.289631 10.393451 24 6 0 2.268023 5.364703 9.017980 25 6 0 1.329359 5.937642 8.174894 26 6 0 0.057227 9.651101 2.724517 27 6 0 1.174568 9.305661 1.964302 28 6 0 1.282514 9.740927 0.652586 29 6 0 0.310017 10.521385 0.047562 30 6 0 -0.809295 10.873660 0.794003 31 6 0 -0.914877 10.437472 2.104076 32 1 0 3.984014 11.826371 6.150809 33 1 0 0.881859 12.566869 3.480835 34 1 0 0.929522 8.011451 5.323503 35 1 0 -2.212380 8.964085 4.134462 36 1 0 -2.732098 7.071764 8.952302 37 1 0 -1.024548 6.785468 10.479741 38 1 0 0.627201 5.750493 11.978816 39 1 0 3.196458 4.971521 8.617819 40 1 0 1.520110 5.990643 7.108883 41 1 0 1.954784 8.699931 2.408050 42 1 0 0.430095 10.843364 -0.980667 43 1 0 -1.602565 11.481865 0.373421 44 1 0 -0.937590 11.088660 4.821829 45 1 0 -0.264828 10.108364 6.138162 46 1 0 -0.464718 6.500493 3.634444 47 1 0 -2.240788 6.497994 3.633349 48 1 0 -1.355320 7.415918 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641567 4.240280 4.787498 0.000000 5 N 5.431377 3.904231 5.598986 2.832826 0.000000 6 N 5.897999 5.201976 6.229341 3.087745 1.348211 7 N 7.617676 5.368591 5.632453 4.462111 2.190075 8 N 2.554128 5.259443 7.415673 2.773444 4.359403 9 N 9.344968 12.690843 13.175351 9.030890 10.150102 10 C 7.183268 5.873634 6.196104 4.046329 2.079170 11 C 6.594946 4.059623 5.214797 3.773696 1.345978 12 C 4.082287 3.014363 5.819785 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714096 3.809496 5.599075 2.948703 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321457 9.527365 4.987031 5.904103 18 C 2.541438 6.340810 8.784344 4.085921 5.319628 19 C 8.185959 11.573501 12.272711 7.996025 9.149138 20 C 3.980823 7.627108 9.487871 4.765582 6.028466 21 C 4.697830 8.716334 10.843334 6.088788 7.024717 22 C 6.071532 9.943524 11.643316 6.976341 7.934523 23 C 6.761467 10.213686 11.229752 6.781301 7.979706 24 C 6.292359 9.306071 9.926465 5.622803 7.116177 25 C 4.977434 7.985125 8.984952 4.484000 6.091833 26 C 5.256068 2.374137 3.622685 2.353699 3.021115 27 C 6.417413 3.623392 2.346040 2.642863 3.658168 28 C 7.585883 4.077848 1.340744 4.028137 4.679490 29 C 7.827605 3.615557 2.348916 4.940200 5.158393 30 C 6.911249 2.342795 3.606130 4.791650 4.725801 31 C 5.591030 1.354064 4.064782 3.681010 3.695390 32 H 7.961164 6.948740 6.857911 4.775331 3.121048 33 H 6.793490 3.460646 4.977406 4.253104 2.136264 34 H 4.123367 4.779631 5.735200 0.975461 3.193150 35 H 2.838205 2.280769 6.221134 3.353831 4.118529 36 H 2.449561 7.230846 10.606884 6.051088 6.828137 37 H 4.422071 8.723785 11.369354 6.590009 7.276472 38 H 6.770048 10.806076 12.691784 7.998595 8.785137 39 H 7.118075 9.748705 9.769021 5.809860 7.443273 40 H 4.919147 7.364770 7.974883 3.631064 5.590340 41 H 6.557862 4.511602 2.590678 2.242622 3.761668 42 H 8.861471 4.503951 2.591667 5.984009 6.127535 43 H 7.349195 2.553720 4.506499 5.761040 5.458663 44 H 4.156956 2.309374 6.129580 3.357636 2.073869 45 H 3.483367 3.833419 6.766258 2.730060 2.039104 46 H 4.209350 4.649945 5.476536 2.608508 5.161660 47 H 3.466493 4.391130 6.573760 3.933046 5.952801 48 H 4.608309 3.474435 4.879193 3.346277 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409639 6.401522 0.000000 9 N 9.149585 11.217040 7.629068 0.000000 10 C 1.320578 1.357134 5.698263 9.902595 0.000000 11 C 2.202392 1.319529 5.646969 11.309401 2.083590 12 C 2.426118 3.598539 3.370292 10.045086 3.464986 13 C 3.299057 4.401202 2.971499 10.015625 4.285087 14 C 4.598565 5.887865 2.477497 10.048368 5.715634 15 C 5.728482 6.915861 3.170402 10.356453 6.767156 16 C 4.683765 6.410880 1.303407 8.889195 5.954823 17 C 5.986433 8.013311 2.305159 7.757096 7.302861 18 C 5.199788 7.333546 1.377326 6.859996 6.501418 19 C 8.212885 10.341271 6.483990 1.162038 9.051931 20 C 5.586499 7.825173 2.460863 5.391117 6.800036 21 C 6.496907 8.754508 3.730218 4.829992 7.667262 22 C 7.223555 9.472724 4.874598 3.508028 8.282047 23 C 7.153933 9.352086 5.086559 2.591445 8.114411 24 C 6.333319 8.483438 4.247801 3.510765 7.293787 25 C 5.497752 7.681032 2.867046 4.833027 6.595643 26 C 4.046136 4.374290 4.428893 11.355112 4.672019 27 C 4.424986 4.466754 5.189292 11.529596 4.794674 28 C 5.516552 5.054148 6.538650 12.845461 5.653735 29 C 6.208669 5.531400 7.209825 13.931130 6.336025 30 C 5.945536 5.452631 6.688142 13.797029 6.243192 31 C 4.932892 4.895919 5.361835 12.574542 5.462003 32 H 2.099364 2.149293 6.311771 9.590192 1.081614 33 H 3.231099 2.147083 6.148215 12.258973 3.143907 34 H 3.201819 4.964682 1.937980 8.169615 4.325841 35 H 5.080483 6.137190 3.321330 10.944399 6.141039 36 H 6.853722 8.903595 3.348551 7.711439 8.154755 37 H 6.862279 9.081667 4.070843 5.633877 8.060668 38 H 8.054096 10.286639 5.833980 3.487585 9.081657 39 H 6.598369 8.626149 4.888257 3.493140 7.434413 40 H 5.089125 7.160057 2.518051 5.648465 6.162236 41 H 4.207392 4.510715 4.934045 10.724499 4.581895 42 H 7.157968 6.259536 8.283497 14.934047 7.164479 43 H 6.741343 6.134139 7.447120 14.706838 7.016212 44 H 3.253880 3.964115 4.089460 10.979830 4.115340 45 H 2.503604 4.182482 2.757606 9.222771 3.736341 46 H 5.620919 6.929857 2.987806 9.629777 6.638842 47 H 6.624316 7.908856 3.466991 10.530746 7.727012 48 H 6.082195 6.931860 4.177766 11.319928 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558623 1.532847 0.000000 16 C 5.440087 2.965331 2.519974 1.503001 2.479399 17 C 7.201088 4.781610 4.814270 3.912139 4.671080 18 C 6.654103 4.379658 4.269155 3.668532 4.344414 19 C 10.347402 8.967271 8.931529 8.917521 9.256036 20 C 7.363524 5.360690 5.283152 4.931261 5.474575 21 C 8.356900 6.405056 6.528735 6.143633 6.764495 22 C 9.233422 7.485478 7.595823 7.341338 7.878816 23 C 9.229280 7.676553 7.630750 7.540172 7.927124 24 C 8.337905 6.830238 6.598498 6.595054 6.865493 25 C 7.362383 5.630363 5.342169 5.233173 5.556345 26 C 3.298435 2.513576 1.523527 2.534454 2.996349 27 C 3.698461 3.578585 2.531648 3.620542 3.664085 28 C 4.368065 4.719047 3.806486 4.768240 4.659176 29 C 4.692156 5.078043 4.349579 5.121793 5.098806 30 C 4.377432 4.391277 3.848008 4.420005 4.640082 31 C 3.687263 3.108496 2.562035 3.122625 3.617295 32 H 3.127963 4.450961 5.212204 6.617677 7.616829 33 H 1.081244 2.861085 3.568695 4.865854 5.897356 34 H 4.335527 2.645417 1.922151 2.490589 3.086367 35 H 4.918220 2.741257 2.168082 1.093867 2.154942 36 H 8.121806 5.739958 5.873591 4.948500 5.670579 37 H 8.604418 6.557650 6.819671 6.309633 7.042762 38 H 10.074206 8.348357 8.558693 8.273511 8.858487 39 H 8.582863 7.287328 6.940332 7.071507 7.207844 40 H 6.806422 5.139043 4.622426 4.606706 4.783155 41 H 3.970072 3.816287 2.721735 3.860952 3.815908 42 H 5.524757 6.125767 5.433381 6.173120 6.063910 43 H 5.035330 5.072336 4.697070 5.094411 5.353366 44 H 2.733557 1.091619 2.187425 2.819842 4.228802 45 H 3.303254 1.091623 2.176917 2.727263 4.170429 46 H 6.043572 4.214329 2.777251 2.166532 1.092312 47 H 6.835098 4.710518 3.511527 2.171883 1.093110 48 H 5.861844 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299052 6.765070 27 C 4.871047 7.235788 6.555915 10.538422 7.375724 28 C 6.125460 8.527673 7.908389 11.874838 8.755640 29 C 6.573441 8.982845 8.551299 12.920844 9.549411 30 C 5.867105 8.209155 7.960239 12.735999 9.093681 31 C 4.524968 6.847032 6.606920 11.493035 7.764079 32 H 6.734752 7.891972 7.002989 8.832995 7.088796 33 H 5.726396 7.627624 7.211638 11.267988 8.068057 34 H 2.449425 4.198631 3.183607 7.107942 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135494 6.279335 9.776348 6.912613 42 H 7.638202 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766987 8.659815 13.627680 9.867904 44 H 3.387567 5.143043 5.010759 9.886218 6.130938 45 H 2.546515 3.913579 3.528531 8.130969 4.476565 46 H 2.764272 4.797619 4.187036 8.566528 5.081481 47 H 2.690365 4.481625 4.391710 9.422117 5.575195 48 H 3.434141 5.704546 5.400858 10.235460 6.522961 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080054 9.037084 7.928966 6.716748 27 C 8.706961 9.616778 9.374744 8.153599 7.066751 28 C 10.089823 11.000328 10.734775 9.492227 8.429251 29 C 10.846847 11.857050 11.718213 10.530601 9.386335 30 C 10.325544 11.435319 11.459011 10.365920 9.133218 31 C 8.970778 10.103980 10.188215 9.146906 7.882886 32 H 7.861695 8.307905 8.037721 7.274507 6.769139 33 H 9.091122 10.051063 10.100845 9.189811 8.135177 34 H 5.119831 6.011388 5.855896 4.737724 3.548378 35 H 6.800505 8.070180 8.399376 7.541771 6.166714 36 H 2.929316 4.249265 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261555 9.056715 8.683342 7.410333 6.424787 42 H 11.924523 12.923861 12.756460 11.548448 10.425885 43 H 11.052980 12.214998 12.322071 11.275173 10.009873 44 H 7.096887 8.254977 8.566857 7.787639 6.550960 45 H 5.418810 6.521244 6.821033 6.100082 4.907609 46 H 6.437415 7.422772 7.300730 6.143317 4.914387 47 H 6.772021 7.925767 8.079176 7.113928 5.803927 48 H 7.827757 8.929300 8.928950 7.816105 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647206 5.636826 6.471293 7.242297 7.251127 33 H 3.123098 3.608466 4.018142 4.037123 3.598058 34 H 3.194382 3.608221 4.993310 5.875296 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295110 8.311708 9.598272 10.022412 9.203773 37 H 8.338201 9.148780 10.518091 11.161025 10.515378 38 H 10.058910 10.640926 12.026490 12.853669 12.385895 39 H 8.153788 8.194028 9.479206 10.610459 10.587418 40 H 5.895901 6.129882 7.470264 8.476685 8.315510 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730377 3.975646 4.912009 4.967086 4.035601 45 H 3.459160 4.487461 5.711464 6.131593 5.426064 46 H 3.320651 3.653163 4.737584 5.443667 5.226034 47 H 4.006113 4.725820 5.640498 5.962563 5.409022 48 H 2.663565 3.188117 3.927907 4.238663 3.852741 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107741 4.159383 0.000000 34 H 4.433068 4.956609 4.914217 0.000000 35 H 2.824332 7.117137 4.793912 3.491830 0.000000 36 H 7.844009 8.692572 8.555339 5.240101 5.202170 37 H 9.137884 8.320820 9.275973 5.648736 6.813214 38 H 11.038852 9.063672 10.896950 7.035376 8.940038 39 H 9.445027 7.327711 9.457024 5.023216 8.080631 40 H 7.124011 6.406594 7.537695 2.760442 5.623168 41 H 3.368442 5.282106 4.153944 3.166233 4.518356 42 H 3.389593 8.028361 4.804118 6.929048 6.056312 43 H 2.135144 8.044051 4.123786 6.554277 4.566894 44 H 2.794771 5.150979 2.700697 3.634143 2.571261 45 H 4.099357 4.583052 3.797437 2.546995 3.019462 46 H 4.247878 7.381618 6.215930 2.660792 3.061638 47 H 4.429018 8.571894 6.826817 3.898466 2.516650 48 H 3.068101 7.874338 5.718267 3.755445 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298466 4.957222 4.301648 0.000000 40 H 4.759022 4.297641 4.956935 2.475004 0.000000 41 H 8.212492 8.814407 10.102535 7.348743 5.443070 42 H 11.085500 12.244323 13.925673 11.587159 9.496202 43 H 9.711954 11.159209 13.134141 11.549256 9.234233 44 H 6.034610 7.108937 9.064604 8.301764 6.104153 45 H 4.819517 5.519793 7.341661 6.672058 4.591724 46 H 5.809215 6.874061 8.448865 6.369929 4.033759 47 H 5.372323 6.959523 8.856124 7.532510 5.145978 48 H 6.701104 8.107867 9.919505 8.081791 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966548 4.514990 0.000000 45 H 4.563343 7.190332 6.075219 1.773787 0.000000 46 H 3.492214 6.400037 6.061603 4.762852 4.396054 47 H 4.894151 6.877864 5.989444 4.917827 4.818016 48 H 3.550423 5.136692 4.551157 4.417389 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152867198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3045 2472. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000301 -0.000001003 -0.000000801 2 9 -0.000000006 -0.000000166 -0.000000231 3 9 0.000001042 0.000001337 0.000000456 4 8 0.000000431 0.000000390 -0.000000246 5 7 -0.000000721 0.000000747 0.000000288 6 7 -0.000000484 0.000000066 0.000000852 7 7 -0.000000979 0.000000799 0.000001177 8 7 -0.000000113 -0.000000307 -0.000000375 9 7 -0.000000288 -0.000000166 -0.000000022 10 6 -0.000000771 0.000000727 0.000001034 11 6 -0.000000713 0.000000154 0.000000827 12 6 -0.000000458 -0.000000336 0.000000159 13 6 -0.000000187 0.000000572 -0.000000005 14 6 0.000000344 -0.000000215 -0.000000452 15 6 0.000000769 -0.000000192 -0.000000495 16 6 0.000000286 -0.000000587 -0.000000450 17 6 -0.000000132 -0.000000887 -0.000000812 18 6 -0.000000036 -0.000000848 -0.000000328 19 6 -0.000000012 -0.000000412 0.000000182 20 6 -0.000000119 -0.000000546 -0.000000306 21 6 -0.000000433 -0.000000792 -0.000000731 22 6 -0.000000366 -0.000000743 -0.000000327 23 6 -0.000000388 -0.000000264 -0.000000213 24 6 -0.000000018 -0.000000067 -0.000000246 25 6 0.000000005 -0.000000152 -0.000000134 26 6 0.000000444 0.000000220 0.000000169 27 6 0.000000526 0.000000751 0.000000311 28 6 0.000000427 0.000001060 0.000000614 29 6 0.000000719 0.000000802 0.000000221 30 6 0.000000371 0.000000437 0.000000140 31 6 0.000000097 0.000000357 0.000000134 32 1 -0.000000924 0.000000794 0.000001281 33 1 -0.000000544 0.000000424 0.000000820 34 1 0.000000076 0.000000026 0.000000332 35 1 0.000000139 -0.000000445 -0.000000410 36 1 -0.000000292 -0.000001299 -0.000000830 37 1 -0.000000575 -0.000001092 -0.000000535 38 1 -0.000000589 -0.000000950 -0.000000339 39 1 0.000000246 0.000000167 0.000000067 40 1 0.000000256 0.000000018 -0.000000155 41 1 0.000000609 0.000000882 0.000000347 42 1 0.000000733 0.000001029 0.000000408 43 1 0.000000289 0.000000321 0.000000092 44 1 -0.000000459 -0.000000217 0.000000132 45 1 -0.000000513 -0.000000212 0.000000234 46 1 0.000000859 0.000000087 -0.000000508 47 1 0.000000840 -0.000000353 -0.000000845 48 1 0.000000912 0.000000080 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000080 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 23 DE= 5.82D-11 DEPred=-5.85D-12 R=-9.95D+00 Trust test=-9.95D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00238 0.00260 0.00308 0.00363 0.00769 Eigenvalues --- 0.00965 0.01067 0.01360 0.01446 0.01623 Eigenvalues --- 0.01803 0.01878 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02184 0.02189 Eigenvalues --- 0.02194 0.02211 0.02216 0.02221 0.02236 Eigenvalues --- 0.02243 0.02258 0.02267 0.02271 0.02315 Eigenvalues --- 0.02384 0.02485 0.02533 0.03160 0.04478 Eigenvalues --- 0.04711 0.04892 0.05250 0.05410 0.05557 Eigenvalues --- 0.05629 0.05908 0.06512 0.06777 0.07180 Eigenvalues --- 0.07342 0.08349 0.08680 0.09623 0.12687 Eigenvalues --- 0.14932 0.15345 0.15794 0.15869 0.15925 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16016 0.16048 0.16155 0.16785 0.18386 Eigenvalues --- 0.19097 0.19474 0.20670 0.21652 0.21970 Eigenvalues --- 0.22180 0.22899 0.22941 0.23443 0.23675 Eigenvalues --- 0.23919 0.24268 0.24583 0.24899 0.24974 Eigenvalues --- 0.25033 0.25104 0.25200 0.25856 0.26785 Eigenvalues --- 0.27666 0.29140 0.29806 0.30215 0.31060 Eigenvalues --- 0.32403 0.33609 0.33803 0.34459 0.34512 Eigenvalues --- 0.34595 0.34696 0.34797 0.34995 0.35329 Eigenvalues --- 0.35420 0.35456 0.35467 0.35481 0.35511 Eigenvalues --- 0.35712 0.35861 0.35941 0.36125 0.36191 Eigenvalues --- 0.39124 0.39626 0.41411 0.41858 0.42421 Eigenvalues --- 0.43047 0.44442 0.45039 0.45542 0.46630 Eigenvalues --- 0.46819 0.46981 0.47408 0.47620 0.47813 Eigenvalues --- 0.48118 0.48462 0.50489 0.50599 0.52462 Eigenvalues --- 0.52930 0.54109 0.54664 0.56216 0.59403 Eigenvalues --- 0.63009 0.65854 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.52096180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37671399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 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-0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.386784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961940 7.973216 6.686266 2 9 0 -2.017048 10.803550 2.800267 3 9 0 2.367700 9.393063 -0.053792 4 8 0 1.083271 8.432201 4.456984 5 7 0 1.115161 11.191261 5.098499 6 7 0 2.098580 10.919098 5.979684 7 7 0 2.727719 12.578527 4.577369 8 7 0 -0.484999 7.382046 6.489156 9 7 0 3.758834 4.215529 11.981490 10 6 0 3.039436 11.775719 5.626247 11 6 0 1.508569 12.177276 4.271056 12 6 0 -0.112514 10.433347 5.107237 13 6 0 -0.056896 9.194238 4.173446 14 6 0 -1.349247 8.335506 4.372088 15 6 0 -1.352985 7.109440 3.452106 16 6 0 -1.469532 7.890076 5.802520 17 6 0 -2.182029 7.279778 8.045880 18 6 0 -0.861743 7.036276 7.768036 19 6 0 2.977909 4.697858 11.268856 20 6 0 0.125391 6.445010 8.681240 21 6 0 -0.112198 6.373182 10.060948 22 6 0 0.817172 5.799551 10.912021 23 6 0 2.015251 5.289606 10.393452 24 6 0 2.267981 5.364611 9.017971 25 6 0 1.329324 5.937561 8.174886 26 6 0 0.057236 9.651101 2.724520 27 6 0 1.174583 9.305673 1.964310 28 6 0 1.282532 9.740944 0.652597 29 6 0 0.310032 10.521396 0.047570 30 6 0 -0.809286 10.873660 0.794006 31 6 0 -0.914871 10.437467 2.104078 32 1 0 3.984006 11.826420 6.150753 33 1 0 0.881775 12.566914 3.480867 34 1 0 0.929531 8.011444 5.323501 35 1 0 -2.212374 8.964064 4.134452 36 1 0 -2.732083 7.071803 8.952315 37 1 0 -1.024487 6.785592 10.479755 38 1 0 0.627251 5.750598 11.978832 39 1 0 3.196389 4.971370 8.617805 40 1 0 1.520051 5.990512 7.108867 41 1 0 1.954802 8.699948 2.408060 42 1 0 0.430113 10.843380 -0.980657 43 1 0 -1.602559 11.481860 0.373423 44 1 0 -0.937606 11.088638 4.821843 45 1 0 -0.264818 10.108350 6.138169 46 1 0 -0.464694 6.500479 3.634453 47 1 0 -2.240764 6.497974 3.633341 48 1 0 -1.355286 7.415899 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899449 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431351 3.904218 5.598971 2.832837 0.000000 6 N 5.897995 5.201964 6.229289 3.087737 1.348211 7 N 7.617648 5.368561 5.632446 4.462142 2.190074 8 N 2.554129 5.259445 7.415676 2.773449 4.359422 9 N 9.344967 12.690850 13.175361 9.030899 10.150143 10 C 7.183258 5.873611 6.196058 4.046340 2.079169 11 C 6.594908 4.059595 5.214811 3.773729 1.345978 12 C 4.082255 3.014367 5.819783 2.420189 1.442809 13 C 4.030439 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875589 2.435919 3.841395 15 C 3.714114 3.809503 5.599085 2.948699 5.046149 16 C 1.736434 4.219197 7.160985 2.936183 4.251365 17 C 1.713962 6.321443 9.527366 4.987027 5.904085 18 C 2.541438 6.340805 8.784347 4.085921 5.319632 19 C 8.185958 11.573507 12.272721 7.996035 9.149176 20 C 3.980823 7.627107 9.487874 4.765585 6.028481 21 C 4.697831 8.716312 10.843318 6.088770 7.024685 22 C 6.071533 9.943508 11.643304 6.976328 7.934505 23 C 6.761466 10.213690 11.229759 6.781308 7.979738 24 C 6.292356 9.306093 9.926493 5.622833 7.116257 25 C 4.977432 7.985147 8.984980 4.484034 6.091911 26 C 5.256059 2.374137 3.622685 2.353698 3.021104 27 C 6.417409 3.623392 2.346040 2.642861 3.658157 28 C 7.585880 4.077848 1.340745 4.028135 4.679474 29 C 7.827599 3.615557 2.348916 4.940199 5.158375 30 C 6.911239 2.342795 3.606130 4.791650 4.725783 31 C 5.591017 1.354064 4.064782 3.681009 3.695374 32 H 7.961164 6.948717 6.857847 4.775336 3.121048 33 H 6.793438 3.460612 4.977461 4.253146 2.136264 34 H 4.123365 4.779633 5.735197 0.975461 3.193168 35 H 2.838202 2.280769 6.221133 3.353831 4.118529 36 H 2.449563 7.230830 10.606885 6.051083 6.828113 37 H 4.422073 8.723743 11.369321 6.589972 7.276395 38 H 6.770050 10.806049 12.691760 7.998572 8.785093 39 H 7.118071 9.748743 9.769069 5.809910 7.443391 40 H 4.919141 7.364810 7.974933 3.631131 5.590466 41 H 6.557862 4.511603 2.590677 2.242620 3.761662 42 H 8.861466 4.503951 2.591667 5.984007 6.127516 43 H 7.349183 2.553719 4.506499 5.761040 5.458644 44 H 4.156905 2.309381 6.129588 3.357636 2.073867 45 H 3.483343 3.833432 6.766252 2.730055 2.039106 46 H 4.209365 4.649955 5.476555 2.608506 5.161667 47 H 3.466523 4.391132 6.573769 3.933044 5.952803 48 H 4.608326 3.474446 4.879198 3.346267 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409669 6.401554 0.000000 9 N 9.149642 11.217127 7.629068 0.000000 10 C 1.320579 1.357134 5.698300 9.902682 0.000000 11 C 2.202393 1.319529 5.646991 11.309460 2.083590 12 C 2.426120 3.598539 3.370294 10.045096 3.464986 13 C 3.299048 4.401210 2.971502 10.015632 4.285085 14 C 4.598567 5.887870 2.477496 10.048368 5.715639 15 C 5.728477 6.915871 3.170393 10.356438 6.767157 16 C 4.683779 6.410887 1.303407 8.889194 5.954837 17 C 5.986438 8.013297 2.305160 7.757093 7.302863 18 C 5.199810 7.333563 1.377326 6.859996 6.501445 19 C 8.212940 10.341351 6.483990 1.162038 9.052013 20 C 5.586533 7.825209 2.460863 5.391117 6.800081 21 C 6.496892 8.754489 3.730212 4.829993 7.667254 22 C 7.223553 9.472725 4.874594 3.508029 8.282056 23 C 7.153983 9.352155 5.086559 2.591445 8.114485 24 C 6.333421 8.483566 4.247805 3.510765 7.293918 25 C 5.497852 7.681149 2.867052 4.833027 6.595766 26 C 4.046108 4.374282 4.428895 11.355120 4.671996 27 C 4.424945 4.466752 5.189295 11.529605 4.794642 28 C 5.516506 5.054134 6.538653 12.845470 5.653691 29 C 6.208626 5.531371 7.209828 13.931139 6.335978 30 C 5.945503 5.452596 6.688144 13.797037 6.243151 31 C 4.932867 4.895893 5.361837 12.574549 5.461972 32 H 2.099364 2.149293 6.311813 9.590300 1.081614 33 H 3.231099 2.147082 6.148230 12.259025 3.143907 34 H 3.201828 4.964719 1.937985 8.169623 4.325867 35 H 5.080489 6.137184 3.321331 10.944401 6.141040 36 H 6.853723 8.903572 3.348550 7.711433 8.154753 37 H 6.862220 9.081591 4.070833 5.633879 8.060607 38 H 8.054066 10.286605 5.833975 3.487586 9.081633 39 H 6.598511 8.626333 4.888263 3.493138 7.434596 40 H 5.089275 7.160230 2.518061 5.648466 6.162412 41 H 4.207351 4.510729 4.934049 10.724509 4.581870 42 H 7.157923 6.259503 8.283500 14.934057 7.164427 43 H 6.741312 6.134097 7.447121 14.706846 7.016170 44 H 3.253885 3.964107 4.089451 10.979832 4.115339 45 H 2.503614 4.182481 2.757608 9.222771 3.736346 46 H 5.620914 6.929881 2.987792 9.629756 6.638850 47 H 6.624316 7.908864 3.466984 10.530732 7.727017 48 H 6.082179 6.931862 4.177757 11.319911 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370271 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877255 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965323 2.519972 1.503000 2.479400 17 C 7.201062 4.781581 4.814259 3.912139 4.671092 18 C 6.654106 4.379645 4.269152 3.668531 4.344413 19 C 10.347457 8.967279 8.931535 8.917520 9.256023 20 C 7.363544 5.360684 5.283152 4.931260 5.474570 21 C 8.356868 6.405013 6.528713 6.143625 6.764498 22 C 9.233408 7.485446 7.595807 7.341332 7.878815 23 C 9.229326 7.676557 7.630755 7.540171 7.927112 24 C 8.338004 6.830277 6.598524 6.595058 6.865471 25 C 7.362476 5.630404 5.342197 5.233178 5.556324 26 C 3.298438 2.513575 1.523527 2.534456 2.996355 27 C 3.698476 3.578583 2.531648 3.620544 3.664093 28 C 4.368072 4.719045 3.806486 4.768242 4.659185 29 C 4.692148 5.078043 4.349579 5.121795 5.098817 30 C 4.377412 4.391278 3.848008 4.420006 4.640092 31 C 3.687246 3.108497 2.562035 3.122626 3.617303 32 H 3.127963 4.450962 5.212199 6.617682 7.616828 33 H 1.081243 2.861083 3.568713 4.865855 5.897372 34 H 4.335560 2.645419 1.922152 2.490589 3.086359 35 H 4.918211 2.741261 2.168083 1.093866 2.154941 36 H 8.121771 5.739926 5.873580 4.948500 5.670594 37 H 8.604334 6.557573 6.819629 6.309619 7.042773 38 H 10.074161 8.348306 8.558666 8.273503 8.858491 39 H 8.583009 7.287395 6.940375 7.071515 7.207815 40 H 6.806567 5.139122 4.622480 4.606715 4.783121 41 H 3.970099 3.816284 2.721735 3.860954 3.815914 42 H 5.524747 6.125767 5.433381 6.173122 6.063920 43 H 5.035301 5.072337 4.697070 5.094412 5.353375 44 H 2.733545 1.091619 2.187423 2.819833 4.228798 45 H 3.303251 1.091623 2.176917 2.727270 4.170432 46 H 6.043595 4.214329 2.777255 2.166532 1.092312 47 H 6.835103 4.710517 3.511528 2.171882 1.093110 48 H 5.861850 4.238082 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608997 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719908 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539504 4.941196 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241342 5.754901 10.299059 6.765070 27 C 4.871048 7.235786 6.555915 10.538430 7.375727 28 C 6.125461 8.527670 7.908389 11.874846 8.755642 29 C 6.573442 8.982840 8.551299 12.920852 9.549412 30 C 5.867104 8.209147 7.960236 12.736006 9.093681 31 C 4.524966 6.847021 6.606916 11.493041 7.764079 32 H 6.734772 7.891987 7.003026 8.833097 7.088854 33 H 5.726389 7.627585 7.211632 11.268034 8.068067 34 H 2.449427 4.198629 3.183609 7.107949 3.791407 35 H 2.118423 4.258757 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603482 2.937943 37 H 4.826435 2.740049 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647674 2.671689 3.407079 39 H 6.181868 5.880751 4.631888 2.674063 3.406856 40 H 3.775247 4.030583 2.683481 4.593671 2.150349 41 H 4.889204 7.135494 6.279337 9.776358 6.912618 42 H 7.638203 10.049922 9.628217 13.939486 10.620300 43 H 6.511045 8.766977 8.659811 13.627686 9.867903 44 H 3.387546 5.142997 5.010733 9.886218 6.130921 45 H 2.546514 3.913551 3.528516 8.130969 4.476554 46 H 2.764270 4.797628 4.187031 8.566508 5.081470 47 H 2.690369 4.481648 4.391716 9.422105 5.575193 48 H 3.434142 5.704557 5.400857 10.235445 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037203 9.080039 9.037089 7.928992 6.716775 27 C 8.706943 9.616765 9.374750 8.153626 7.066779 28 C 10.089805 11.000314 10.734782 9.492254 8.429279 29 C 10.846829 11.857036 11.718220 10.530627 9.386360 30 C 10.325524 11.435304 11.459015 10.365945 9.133242 31 C 8.970757 10.103964 10.188219 9.146930 7.882910 32 H 7.861700 8.307928 8.037813 7.274659 6.769277 33 H 9.091082 10.051041 10.100882 9.189900 8.135258 34 H 5.119815 6.011376 5.855902 4.737751 3.548410 35 H 6.800498 8.070176 8.399377 7.541778 6.166721 36 H 2.929323 4.249268 5.271648 5.283886 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056702 8.683350 7.410363 6.424818 42 H 11.924505 12.923847 12.756466 11.548474 10.425910 43 H 11.052960 12.214982 12.322075 11.275196 10.009896 44 H 7.096833 8.254935 8.566852 7.787667 6.550989 45 H 5.418761 6.521205 6.821029 6.100114 4.907645 46 H 6.437414 7.422767 7.300713 6.143287 4.914357 47 H 6.772038 7.925778 8.079166 7.113898 5.803897 48 H 7.827756 8.929296 8.928936 7.816084 6.534912 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647177 5.636783 6.471236 7.242238 7.251079 33 H 3.123121 3.608514 4.018186 4.037147 3.598057 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048803 4.095582 36 H 7.295101 8.311704 9.598269 10.022407 9.203764 37 H 8.338161 9.148744 10.518055 11.160988 10.515339 38 H 10.058883 10.640901 12.026465 12.853644 12.385869 39 H 8.153832 8.194075 9.479252 10.610503 10.587459 40 H 5.895951 6.129935 7.470314 8.476732 8.315553 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730382 3.975651 4.912016 4.967096 4.035611 45 H 3.459160 4.487456 5.711460 6.131595 5.426069 46 H 3.320664 3.653179 4.737602 5.443685 5.226050 47 H 4.006116 4.725826 5.640505 5.962570 5.409028 48 H 2.663569 3.188119 3.927913 4.238673 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504135 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956633 4.914254 0.000000 35 H 2.824331 7.117140 4.793898 3.491832 0.000000 36 H 7.843998 8.692582 8.555288 5.240098 5.202169 37 H 9.137843 8.320770 9.275880 5.648703 6.813200 38 H 11.038825 9.063660 10.896897 7.035355 8.940030 39 H 9.445068 7.327920 9.457159 5.023259 8.080642 40 H 7.124056 6.406785 7.537828 2.760509 5.623180 41 H 3.368442 5.282069 4.154002 3.166231 4.518356 42 H 3.389593 8.028296 4.804140 6.929047 6.056311 43 H 2.135144 8.044002 4.123768 6.554277 4.566893 44 H 2.794779 5.150980 2.700679 3.634141 2.571255 45 H 4.099363 4.583059 3.797429 2.546992 3.019478 46 H 4.247891 7.381622 6.215963 2.660782 3.061639 47 H 4.429022 8.571900 6.826824 3.898462 2.516647 48 H 3.068112 7.874323 5.718285 3.755433 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308868 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298451 4.957222 4.301648 0.000000 40 H 4.759005 4.297640 4.956935 2.475006 0.000000 41 H 8.212492 8.814374 10.102512 7.348793 5.443128 42 H 11.085496 12.244286 13.925647 11.587203 9.496247 43 H 9.711942 11.159169 13.134114 11.549295 9.234274 44 H 6.034559 7.108848 9.064543 8.301820 6.104215 45 H 4.819485 5.519709 7.341603 6.672115 4.591797 46 H 5.809227 6.874068 8.448865 6.369890 4.033712 47 H 5.372351 6.959557 8.856145 7.532466 5.145924 48 H 6.701119 8.107872 9.919505 8.081763 5.695847 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966558 4.515001 0.000000 45 H 4.563335 7.190333 6.075227 1.773787 0.000000 46 H 3.492229 6.400056 6.061618 4.762850 4.396052 47 H 4.894158 6.877871 5.989448 4.917819 4.818022 48 H 3.550421 5.136702 4.551170 4.417391 4.731646 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310902 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0149938676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000027 0.000014 -0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000036 -0.000001021 -0.000000699 2 9 0.000000005 -0.000000170 -0.000000091 3 9 0.000000860 0.000001374 0.000000565 4 8 0.000000344 0.000000435 -0.000000002 5 7 -0.000000601 -0.000000099 0.000000754 6 7 -0.000000880 0.000000699 0.000000647 7 7 -0.000000430 0.000000620 0.000001204 8 7 0.000000059 -0.000000375 -0.000000432 9 7 -0.000000332 -0.000000139 -0.000000032 10 6 -0.000000790 0.000000659 0.000001054 11 6 -0.000000820 0.000000487 0.000000898 12 6 -0.000000313 0.000000038 0.000000114 13 6 0.000000085 0.000000036 -0.000000002 14 6 0.000000268 -0.000000337 -0.000000450 15 6 0.000000740 -0.000000065 -0.000000532 16 6 0.000000051 -0.000000448 -0.000000345 17 6 -0.000000266 -0.000001083 -0.000000714 18 6 -0.000000070 -0.000000567 -0.000000472 19 6 -0.000000107 -0.000000332 0.000000037 20 6 -0.000000118 -0.000000578 -0.000000424 21 6 -0.000000403 -0.000000863 -0.000000400 22 6 -0.000000529 -0.000000727 -0.000000339 23 6 -0.000000195 -0.000000366 -0.000000194 24 6 0.000000093 -0.000000068 -0.000000079 25 6 -0.000000000 -0.000000105 -0.000000241 26 6 0.000000198 0.000000339 0.000000118 27 6 0.000000524 0.000000745 0.000000318 28 6 0.000000750 0.000000978 0.000000328 29 6 0.000000616 0.000000838 0.000000314 30 6 0.000000350 0.000000466 0.000000163 31 6 0.000000171 0.000000223 0.000000043 32 1 -0.000000971 0.000000796 0.000001237 33 1 -0.000000670 0.000000505 0.000000631 34 1 0.000000092 0.000000077 0.000000217 35 1 0.000000154 -0.000000384 -0.000000458 36 1 -0.000000393 -0.000001302 -0.000000876 37 1 -0.000000593 -0.000001167 -0.000000542 38 1 -0.000000638 -0.000000979 -0.000000376 39 1 0.000000255 0.000000233 0.000000022 40 1 0.000000326 0.000000041 -0.000000148 41 1 0.000000558 0.000000874 0.000000368 42 1 0.000000741 0.000001037 0.000000373 43 1 0.000000305 0.000000325 0.000000064 44 1 -0.000000573 -0.000000181 0.000000164 45 1 -0.000000475 -0.000000312 0.000000068 46 1 0.000000883 0.000000105 -0.000000480 47 1 0.000000880 -0.000000344 -0.000000845 48 1 0.000000897 0.000000082 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000064 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 24 DE= 2.73D-11 DEPred=-3.39D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00218 0.00279 0.00318 0.00370 0.00760 Eigenvalues --- 0.00954 0.01082 0.01254 0.01489 0.01626 Eigenvalues --- 0.01803 0.01878 0.02037 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02184 0.02188 Eigenvalues --- 0.02195 0.02211 0.02216 0.02220 0.02237 Eigenvalues --- 0.02243 0.02258 0.02266 0.02271 0.02378 Eigenvalues --- 0.02384 0.02470 0.02535 0.03146 0.04372 Eigenvalues --- 0.04691 0.04842 0.05233 0.05421 0.05558 Eigenvalues --- 0.05629 0.05954 0.06521 0.06785 0.07296 Eigenvalues --- 0.07520 0.08354 0.08722 0.09597 0.12700 Eigenvalues --- 0.14918 0.15470 0.15752 0.15870 0.15926 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16052 0.16164 0.16696 0.18447 Eigenvalues --- 0.19081 0.19513 0.20548 0.21464 0.21969 Eigenvalues --- 0.22179 0.22873 0.22981 0.23439 0.23679 Eigenvalues --- 0.23915 0.24223 0.24594 0.24889 0.24972 Eigenvalues --- 0.25010 0.25088 0.25168 0.25855 0.26653 Eigenvalues --- 0.27723 0.29153 0.30069 0.30152 0.31195 Eigenvalues --- 0.32357 0.33528 0.33700 0.34455 0.34509 Eigenvalues --- 0.34585 0.34678 0.34795 0.35068 0.35328 Eigenvalues --- 0.35420 0.35457 0.35469 0.35482 0.35510 Eigenvalues --- 0.35717 0.35890 0.35949 0.36121 0.36159 Eigenvalues --- 0.39149 0.39588 0.41377 0.41840 0.42389 Eigenvalues --- 0.42896 0.44312 0.44826 0.45547 0.46635 Eigenvalues --- 0.46832 0.46985 0.47537 0.47626 0.47897 Eigenvalues --- 0.48127 0.48586 0.50196 0.50813 0.52301 Eigenvalues --- 0.52968 0.54127 0.54634 0.56215 0.59396 Eigenvalues --- 0.63093 0.65983 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.31423741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48032 0.51968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 0.00000 -0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 -0.00000 0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A73 2.07605 0.00000 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0.00000 0.00000 0.00000 -0.01132 D80 3.11046 0.00000 0.00000 0.00000 0.00000 3.11046 D81 -3.13101 -0.00000 -0.00000 -0.00000 -0.00000 -3.13101 D82 0.00315 0.00000 -0.00000 -0.00000 -0.00000 0.00315 D83 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00826 D84 -3.14077 0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D87 -3.11575 0.00000 -0.00000 -0.00000 -0.00000 -3.11575 D88 0.01623 -0.00000 -0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D90 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 -0.00000 0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 -0.00000 0.00000 0.00000 3.13954 D97 -0.00020 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=-2.898508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686265 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367689 9.393049 -0.053798 4 8 0 1.083266 8.432202 4.456983 5 7 0 1.115169 11.191255 5.098502 6 7 0 2.098574 10.919093 5.979702 7 7 0 2.727749 12.578495 4.577373 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758846 4.215550 11.981488 10 6 0 3.039445 11.775698 5.626266 11 6 0 1.508598 12.177254 4.271051 12 6 0 -0.112513 10.433351 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349253 8.335513 4.372091 15 6 0 -1.352998 7.109448 3.452106 16 6 0 -1.469536 7.890081 5.802522 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977919 4.697875 11.268854 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112213 6.373150 10.060943 22 6 0 0.817159 5.799523 10.912015 23 6 0 2.015258 5.289618 10.393451 24 6 0 2.268003 5.364659 9.017975 25 6 0 1.329342 5.937604 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521391 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984009 11.826395 6.150782 33 1 0 0.881817 12.566889 3.480849 34 1 0 0.929525 8.011447 5.323502 35 1 0 -2.212378 8.964074 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024518 6.785527 10.479748 38 1 0 0.627226 5.750543 11.978823 39 1 0 3.196425 4.971448 8.617811 40 1 0 1.520081 5.990580 7.108875 41 1 0 1.954793 8.699939 2.408056 42 1 0 0.430106 10.843372 -0.980661 43 1 0 -1.602561 11.481862 0.373421 44 1 0 -0.937599 11.088649 4.821836 45 1 0 -0.264824 10.108357 6.138166 46 1 0 -0.464707 6.500486 3.634449 47 1 0 -2.240777 6.497984 3.633345 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431362 3.904225 5.598977 2.832832 0.000000 6 N 5.897995 5.201971 6.229314 3.087742 1.348211 7 N 7.617660 5.368576 5.632446 4.462125 2.190074 8 N 2.554128 5.259445 7.415674 2.773447 4.359412 9 N 9.344968 12.690847 13.175353 9.030894 10.150122 10 C 7.183261 5.873623 6.196079 4.046334 2.079170 11 C 6.594925 4.059609 5.214801 3.773711 1.345978 12 C 4.082269 3.014365 5.819783 2.420189 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875588 2.435920 3.841394 15 C 3.714106 3.809500 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904092 18 C 2.541439 6.340808 8.784345 4.085921 5.319629 19 C 8.185959 11.573505 12.272714 7.996030 9.149156 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716324 10.843325 6.088779 7.024701 22 C 6.071533 9.943517 11.643309 6.976335 7.934514 23 C 6.761467 10.213689 11.229753 6.781304 7.979721 24 C 6.292358 9.306082 9.926477 5.622817 7.116215 25 C 4.977433 7.985135 8.984964 4.484016 6.091870 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827603 3.615557 2.348916 4.940199 5.158383 30 C 6.911245 2.342795 3.606130 4.791650 4.725792 31 C 5.591024 1.354064 4.064782 3.681009 3.695382 32 H 7.961162 6.948729 6.857877 4.775333 3.121048 33 H 6.793462 3.460629 4.977429 4.253123 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118529 36 H 2.449562 7.230838 10.606884 6.051085 6.828121 37 H 4.422073 8.723766 11.369337 6.589991 7.276435 38 H 6.770049 10.806064 12.691771 7.998584 8.785116 39 H 7.118073 9.748723 9.769041 5.809883 7.443330 40 H 4.919144 7.364789 7.974906 3.631095 5.590400 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458653 44 H 4.156928 2.309378 6.129583 3.357636 2.073868 45 H 3.483353 3.833426 6.766255 2.730058 2.039105 46 H 4.209358 4.649951 5.476546 2.608507 5.161664 47 H 3.466510 4.391131 6.573765 3.933045 5.952802 48 H 4.608318 3.474441 4.879197 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401537 0.000000 9 N 9.149613 11.217082 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902637 0.000000 11 C 2.202393 1.319529 5.646979 11.309429 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299053 4.401205 2.971501 10.015628 4.285086 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170397 10.356445 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954829 17 C 5.986432 8.013301 2.305159 7.757095 7.302859 18 C 5.199798 7.333553 1.377326 6.859996 6.501430 19 C 8.212912 10.341309 6.483990 1.162038 9.051970 20 C 5.586514 7.825189 2.460863 5.391117 6.800057 21 C 6.496900 8.754498 3.730215 4.829993 7.667258 22 C 7.223554 9.472724 4.874596 3.508029 8.282051 23 C 7.153957 9.352119 5.086559 2.591445 8.114446 24 C 6.333368 8.483499 4.247803 3.510765 7.293850 25 C 5.497799 7.681087 2.867049 4.833027 6.595702 26 C 4.046122 4.374285 4.428894 11.355116 4.672007 27 C 4.424965 4.466750 5.189293 11.529599 4.794657 28 C 5.516529 5.054138 6.538651 12.845463 5.653711 29 C 6.208648 5.531383 7.209827 13.931133 6.336000 30 C 5.945520 5.452613 6.688143 13.797032 6.243171 31 C 4.932880 4.895905 5.361837 12.574545 5.461988 32 H 2.099364 2.149293 6.311792 9.590245 1.081614 33 H 3.231099 2.147082 6.148222 12.258998 3.143907 34 H 3.201824 4.964700 1.937982 8.169619 4.325854 35 H 5.080486 6.137187 3.321331 10.944400 6.141040 36 H 6.853719 8.903580 3.348550 7.711437 8.154750 37 H 6.862250 9.081631 4.070839 5.633878 8.060638 38 H 8.054081 10.286622 5.833978 3.487586 9.081645 39 H 6.598437 8.626237 4.888260 3.493139 7.434501 40 H 5.089196 7.160138 2.518055 5.648465 6.162320 41 H 4.207371 4.510719 4.934046 10.724502 4.581881 42 H 7.157945 6.259517 8.283499 14.934050 7.164452 43 H 6.741328 6.134117 7.447121 14.706842 7.016191 44 H 3.253882 3.964112 4.089456 10.979831 4.115340 45 H 2.503608 4.182481 2.757607 9.222771 3.736343 46 H 5.620917 6.929868 2.987798 9.629766 6.638846 47 H 6.624316 7.908859 3.466987 10.530739 7.727014 48 H 6.082187 6.931860 4.177761 11.319919 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201073 4.781593 4.814264 3.912139 4.671086 18 C 6.654103 4.379650 4.269153 3.668531 4.344413 19 C 10.347428 8.967275 8.931532 8.917521 9.256029 20 C 7.363532 5.360686 5.283152 4.931260 5.474572 21 C 8.356884 6.405035 6.528725 6.143629 6.764496 22 C 9.233415 7.485462 7.595816 7.341335 7.878815 23 C 9.229302 7.676554 7.630752 7.540171 7.927117 24 C 8.337952 6.830256 6.598511 6.595055 6.865481 25 C 7.362427 5.630382 5.342182 5.233175 5.556334 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698466 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617680 7.616829 33 H 1.081244 2.861084 3.568703 4.865853 5.897363 34 H 4.335542 2.645418 1.922151 2.490589 3.086363 35 H 4.918215 2.741259 2.168083 1.093866 2.154942 36 H 8.121786 5.739939 5.873585 4.948500 5.670587 37 H 8.604378 6.557613 6.819651 6.309627 7.042767 38 H 10.074184 8.348332 8.558680 8.273507 8.858488 39 H 8.582932 7.287360 6.940352 7.071511 7.207829 40 H 6.806490 5.139080 4.622451 4.606710 4.783137 41 H 3.970083 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063916 43 H 5.035315 5.072337 4.697070 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777253 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734761 7.891976 7.003006 8.833045 7.088824 33 H 5.726392 7.627602 7.211634 11.268010 8.068061 34 H 2.449425 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049924 9.628217 13.939481 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387556 5.143018 5.010745 9.886218 6.130929 45 H 2.546514 3.913563 3.528522 8.130969 4.476559 46 H 2.764271 4.797624 4.187033 8.566517 5.081474 47 H 2.690367 4.481638 4.391714 9.422111 5.575194 48 H 3.434142 5.704552 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037086 7.928978 6.716761 27 C 8.706951 9.616770 9.374746 8.153610 7.066763 28 C 10.089813 11.000320 10.734777 9.492238 8.429263 29 C 10.846838 11.857043 11.718215 10.530612 9.386346 30 C 10.325535 11.435312 11.459013 10.365931 9.133229 31 C 8.970768 10.103973 10.188217 9.146918 7.882897 32 H 7.861697 8.307916 8.037765 7.274580 6.769205 33 H 9.091102 10.051052 10.100862 9.189853 8.135215 34 H 5.119823 6.011382 5.855898 4.737736 3.548393 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683344 7.410346 6.424800 42 H 11.924514 12.923853 12.756462 11.548459 10.425896 43 H 11.052971 12.214991 12.322073 11.275183 10.009884 44 H 7.096861 8.254956 8.566855 7.787652 6.550973 45 H 5.418786 6.521225 6.821031 6.100097 4.907625 46 H 6.437413 7.422769 7.300721 6.143301 4.914371 47 H 6.772029 7.925772 8.079171 7.113913 5.803912 48 H 7.827756 8.929298 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636804 6.471263 7.242267 7.251103 33 H 3.123107 3.608487 4.018160 4.037132 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295105 8.311705 9.598270 10.022409 9.203769 37 H 8.338182 9.148762 10.518073 11.161008 10.515360 38 H 10.058897 10.640913 12.026477 12.853657 12.385883 39 H 8.153808 8.194049 9.479226 10.610479 10.587437 40 H 5.895924 6.129906 7.470286 8.476706 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188119 3.927911 4.238670 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504152 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956621 4.914234 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844003 8.692573 8.555311 5.240098 5.202169 37 H 9.137865 8.320795 9.275928 5.648720 6.813208 38 H 11.038839 9.063666 10.896924 7.035366 8.940035 39 H 9.445046 7.327811 9.457088 5.023236 8.080636 40 H 7.124032 6.406685 7.537758 2.760474 5.623173 41 H 3.368442 5.282086 4.153969 3.166231 4.518356 42 H 3.389593 8.028328 4.804126 6.929047 6.056312 43 H 2.135144 8.044027 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700688 3.634142 2.571258 45 H 4.099360 4.583055 3.797433 2.546993 3.019470 46 H 4.247885 7.381620 6.215945 2.660787 3.061638 47 H 4.429021 8.571897 6.826820 3.898463 2.516649 48 H 3.068107 7.874330 5.718274 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301648 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814390 10.102522 7.348765 5.443096 42 H 11.085498 12.244306 13.925660 11.587178 9.496222 43 H 9.711948 11.159191 13.134129 11.549274 9.234252 44 H 6.034582 7.108894 9.064575 8.301790 6.104182 45 H 4.819498 5.519753 7.341633 6.672085 4.591758 46 H 5.809222 6.874064 8.448864 6.369909 4.033735 47 H 5.372339 6.959540 8.856134 7.532488 5.145952 48 H 6.701112 8.107869 9.919504 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400047 6.061611 4.762851 4.396053 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550423 5.136698 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152653536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2438 2228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000086 -0.000000997 -0.000000779 2 9 -0.000000000 -0.000000170 -0.000000125 3 9 0.000000902 0.000001370 0.000000550 4 8 0.000000243 0.000000370 0.000000128 5 7 -0.000000527 0.000000385 0.000000417 6 7 -0.000000669 0.000000287 0.000000847 7 7 -0.000000994 0.000000740 0.000001010 8 7 0.000000085 -0.000000400 -0.000000296 9 7 -0.000000236 -0.000000204 0.000000046 10 6 -0.000000821 0.000000597 0.000001119 11 6 -0.000000618 0.000000512 0.000000821 12 6 -0.000000466 -0.000000100 0.000000204 13 6 0.000000093 0.000000122 0.000000024 14 6 0.000000279 -0.000000259 -0.000000376 15 6 0.000000764 -0.000000101 -0.000000566 16 6 -0.000000004 -0.000000445 -0.000000489 17 6 -0.000000164 -0.000001043 -0.000000710 18 6 -0.000000084 -0.000000660 -0.000000439 19 6 -0.000000295 -0.000000223 -0.000000113 20 6 -0.000000138 -0.000000556 -0.000000406 21 6 -0.000000387 -0.000000824 -0.000000455 22 6 -0.000000416 -0.000000742 -0.000000322 23 6 -0.000000199 -0.000000360 -0.000000197 24 6 0.000000035 -0.000000083 -0.000000097 25 6 0.000000069 -0.000000196 -0.000000158 26 6 0.000000264 0.000000362 0.000000123 27 6 0.000000532 0.000000754 0.000000282 28 6 0.000000676 0.000000989 0.000000383 29 6 0.000000600 0.000000849 0.000000313 30 6 0.000000378 0.000000451 0.000000131 31 6 0.000000185 0.000000229 0.000000051 32 1 -0.000000924 0.000000792 0.000001277 33 1 -0.000000545 0.000000411 0.000000808 34 1 0.000000145 0.000000142 0.000000067 35 1 0.000000160 -0.000000428 -0.000000448 36 1 -0.000000363 -0.000001309 -0.000000846 37 1 -0.000000594 -0.000001115 -0.000000540 38 1 -0.000000635 -0.000000946 -0.000000380 39 1 0.000000219 0.000000206 0.000000030 40 1 0.000000291 0.000000025 -0.000000156 41 1 0.000000573 0.000000879 0.000000358 42 1 0.000000737 0.000001034 0.000000389 43 1 0.000000308 0.000000318 0.000000075 44 1 -0.000000498 -0.000000213 0.000000164 45 1 -0.000000505 -0.000000264 0.000000127 46 1 0.000000868 0.000000092 -0.000000482 47 1 0.000000869 -0.000000345 -0.000000840 48 1 0.000000897 0.000000066 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000545 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 0.000000022 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 25 DE= -6.46D-11 DEPred=-2.90D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00278 0.00308 0.00371 0.00768 Eigenvalues --- 0.00958 0.01034 0.01341 0.01464 0.01625 Eigenvalues --- 0.01803 0.01877 0.02034 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02178 0.02184 0.02190 Eigenvalues --- 0.02193 0.02211 0.02217 0.02222 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02338 Eigenvalues --- 0.02385 0.02485 0.02537 0.03155 0.04461 Eigenvalues --- 0.04711 0.04864 0.05230 0.05324 0.05555 Eigenvalues --- 0.05631 0.05901 0.06521 0.06791 0.07211 Eigenvalues --- 0.07388 0.08346 0.08757 0.09613 0.12689 Eigenvalues --- 0.14703 0.15346 0.15802 0.15875 0.15924 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16057 0.16151 0.16695 0.18324 Eigenvalues --- 0.19128 0.19505 0.20725 0.21729 0.21871 Eigenvalues --- 0.22127 0.22800 0.22943 0.23456 0.23668 Eigenvalues --- 0.23923 0.24293 0.24556 0.24879 0.24980 Eigenvalues --- 0.25005 0.25108 0.25179 0.25849 0.26789 Eigenvalues --- 0.27814 0.29133 0.29868 0.30237 0.31152 Eigenvalues --- 0.32531 0.33608 0.33792 0.34447 0.34509 Eigenvalues --- 0.34594 0.34689 0.34794 0.34996 0.35330 Eigenvalues --- 0.35420 0.35458 0.35470 0.35484 0.35509 Eigenvalues --- 0.35716 0.35880 0.35949 0.36110 0.36212 Eigenvalues --- 0.39184 0.39563 0.41375 0.41840 0.42411 Eigenvalues --- 0.43054 0.44428 0.45244 0.45546 0.46633 Eigenvalues --- 0.46790 0.46989 0.47277 0.47606 0.47797 Eigenvalues --- 0.48114 0.48497 0.50144 0.50509 0.52461 Eigenvalues --- 0.53200 0.54061 0.54585 0.56141 0.59449 Eigenvalues --- 0.63121 0.66051 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.55951987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35074708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.422280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961943 7.973212 6.686266 2 9 0 -2.017048 10.803553 2.800266 3 9 0 2.367694 9.393055 -0.053795 4 8 0 1.083269 8.432203 4.456984 5 7 0 1.115164 11.191259 5.098501 6 7 0 2.098574 10.919099 5.979696 7 7 0 2.727735 12.578510 4.577371 8 7 0 -0.485000 7.382051 6.489157 9 7 0 3.758840 4.215537 11.981488 10 6 0 3.039439 11.775711 5.626260 11 6 0 1.508584 12.177264 4.271052 12 6 0 -0.112514 10.433350 5.107235 13 6 0 -0.056898 9.194240 4.173445 14 6 0 -1.349250 8.335510 4.372090 15 6 0 -1.352991 7.109444 3.452106 16 6 0 -1.469534 7.890079 5.802521 17 6 0 -2.182031 7.279774 8.045879 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977914 4.697865 11.268854 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112205 6.373167 10.060946 22 6 0 0.817167 5.799538 10.912018 23 6 0 2.015255 5.289611 10.393450 24 6 0 2.267992 5.364633 9.017972 25 6 0 1.329333 5.937582 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174580 9.305669 1.964309 28 6 0 1.282528 9.740939 0.652595 29 6 0 0.310029 10.521393 0.047568 30 6 0 -0.809288 10.873660 0.794004 31 6 0 -0.914872 10.437468 2.104077 32 1 0 3.984005 11.826411 6.150773 33 1 0 0.881799 12.566899 3.480855 34 1 0 0.929528 8.011447 5.323502 35 1 0 -2.212376 8.964069 4.134454 36 1 0 -2.732085 7.071796 8.952313 37 1 0 -1.024501 6.785561 10.479752 38 1 0 0.627240 5.750571 11.978827 39 1 0 3.196406 4.971406 8.617807 40 1 0 1.520065 5.990544 7.108870 41 1 0 1.954798 8.699943 2.408058 42 1 0 0.430110 10.843375 -0.980660 43 1 0 -1.602560 11.481861 0.373421 44 1 0 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6.321447 9.527365 4.987028 5.904088 18 C 2.541438 6.340807 8.784345 4.085921 5.319630 19 C 8.185959 11.573506 12.272716 7.996032 9.149167 20 C 3.980823 7.627108 9.487872 4.765584 6.028477 21 C 4.697831 8.716319 10.843321 6.088774 7.024692 22 C 6.071533 9.943513 11.643305 6.976331 7.934509 23 C 6.761466 10.213690 11.229756 6.781306 7.979730 24 C 6.292357 9.306088 9.926484 5.622825 7.116237 25 C 4.977432 7.985142 8.984971 4.484025 6.091892 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658160 28 C 7.585881 4.077848 1.340745 4.028135 4.679478 29 C 7.827601 3.615557 2.348916 4.940199 5.158380 30 C 6.911242 2.342795 3.606130 4.791650 4.725788 31 C 5.591021 1.354064 4.064782 3.681010 3.695379 32 H 7.961161 6.948724 6.857867 4.775336 3.121048 33 H 6.793451 3.460621 4.977441 4.253132 2.136264 34 H 4.123364 4.779633 5.735198 0.975462 3.193163 35 H 2.838202 2.280770 6.221134 3.353831 4.118529 36 H 2.449562 7.230835 10.606884 6.051084 6.828117 37 H 4.422073 8.723755 11.369328 6.589981 7.276414 38 H 6.770050 10.806057 12.691764 7.998577 8.785104 39 H 7.118072 9.748734 9.769055 5.809897 7.443363 40 H 4.919143 7.364801 7.974919 3.631114 5.590435 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127521 43 H 7.349187 2.553719 4.506499 5.761040 5.458649 44 H 4.156916 2.309379 6.129586 3.357636 2.073868 45 H 3.483347 3.833429 6.766254 2.730056 2.039105 46 H 4.209362 4.649953 5.476550 2.608507 5.161665 47 H 3.466517 4.391132 6.573767 3.933045 5.952802 48 H 4.608322 3.474443 4.879197 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409661 6.401545 0.000000 9 N 9.149629 11.217105 7.629068 0.000000 10 C 1.320579 1.357135 5.698290 9.902660 0.000000 11 C 2.202393 1.319529 5.646985 11.309445 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299052 4.401207 2.971502 10.015631 4.285087 14 C 4.598567 5.887868 2.477496 10.048368 5.715638 15 C 5.728480 6.915867 3.170395 10.356441 6.767158 16 C 4.683774 6.410884 1.303407 8.889194 5.954833 17 C 5.986433 8.013299 2.305159 7.757094 7.302859 18 C 5.199803 7.333557 1.377326 6.859996 6.501436 19 C 8.212927 10.341330 6.483990 1.162038 9.051992 20 C 5.586523 7.825198 2.460862 5.391117 6.800068 21 C 6.496894 8.754492 3.730214 4.829993 7.667253 22 C 7.223552 9.472723 4.874595 3.508029 8.282051 23 C 7.153971 9.352136 5.086559 2.591445 8.114465 24 C 6.333396 8.483532 4.247804 3.510765 7.293885 25 C 5.497827 7.681118 2.867050 4.833027 6.595735 26 C 4.046118 4.374284 4.428894 11.355118 4.672003 27 C 4.424959 4.466752 5.189294 11.529602 4.794652 28 C 5.516521 5.054137 6.538652 12.845466 5.653705 29 C 6.208640 5.531378 7.209827 13.931136 6.335992 30 C 5.945513 5.452606 6.688143 13.797035 6.243163 31 C 4.932875 4.895900 5.361837 12.574548 5.461982 32 H 2.099364 2.149293 6.311802 9.590273 1.081614 33 H 3.231099 2.147082 6.148225 12.259012 3.143907 34 H 3.201828 4.964708 1.937983 8.169621 4.325861 35 H 5.080487 6.137186 3.321331 10.944401 6.141040 36 H 6.853719 8.903575 3.348550 7.711435 8.154749 37 H 6.862232 9.081609 4.070836 5.633878 8.060619 38 H 8.054072 10.286612 5.833976 3.487586 9.081637 39 H 6.598478 8.626286 4.888262 3.493139 7.434551 40 H 5.089239 7.160185 2.518059 5.648465 6.162368 41 H 4.207365 4.510724 4.934047 10.724505 4.581879 42 H 7.157937 6.259511 8.283499 14.934053 7.164442 43 H 6.741322 6.134108 7.447121 14.706844 7.016182 44 H 3.253883 3.964110 4.089454 10.979833 4.115340 45 H 2.503610 4.182481 2.757608 9.222773 3.736344 46 H 5.620917 6.929873 2.987795 9.629760 6.638849 47 H 6.624317 7.908861 3.466985 10.530734 7.727016 48 H 6.082185 6.931861 4.177759 11.319914 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370267 1.552562 0.000000 14 C 4.789206 2.543793 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479400 17 C 7.201067 4.781587 4.814262 3.912139 4.671089 18 C 6.654104 4.379648 4.269152 3.668531 4.344413 19 C 10.347443 8.967279 8.931534 8.917520 9.256025 20 C 7.363538 5.360686 5.283152 4.931260 5.474570 21 C 8.356875 6.405024 6.528719 6.143627 6.764496 22 C 9.233411 7.485455 7.595811 7.341333 7.878815 23 C 9.229314 7.676557 7.630754 7.540171 7.927114 24 C 8.337979 6.830268 6.598518 6.595057 6.865475 25 C 7.362452 5.630395 5.342190 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698470 3.578583 2.531648 3.620543 3.664091 28 C 4.368068 4.719046 3.806485 4.768241 4.659183 29 C 4.692149 5.078043 4.349579 5.121794 5.098814 30 C 4.377417 4.391278 3.848008 4.420006 4.640090 31 C 3.687250 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212202 6.617681 7.616830 33 H 1.081243 2.861084 3.568706 4.865853 5.897366 34 H 4.335550 2.645419 1.922152 2.490588 3.086361 35 H 4.918213 2.741260 2.168083 1.093866 2.154942 36 H 8.121778 5.739933 5.873582 4.948500 5.670590 37 H 8.604355 6.557593 6.819640 6.309623 7.042770 38 H 10.074172 8.348320 8.558673 8.273505 8.858489 39 H 8.582972 7.287379 6.940364 7.071513 7.207821 40 H 6.806530 5.139103 4.622467 4.606713 4.783128 41 H 3.970090 3.816285 2.721735 3.860953 3.815913 42 H 5.524749 6.125767 5.433381 6.173122 6.063918 43 H 5.035308 5.072337 4.697070 5.094413 5.353374 44 H 2.733549 1.091619 2.187424 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043588 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171883 1.093110 48 H 5.861848 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871048 7.235786 6.555914 10.538427 7.375725 28 C 6.125460 8.527670 7.908388 11.874843 8.755641 29 C 6.573442 8.982841 8.551299 12.920849 9.549411 30 C 5.867105 8.209149 7.960237 12.736005 9.093681 31 C 4.524967 6.847024 6.606917 11.493040 7.764079 32 H 6.734765 7.891979 7.003014 8.833071 7.088838 33 H 5.726390 7.627594 7.211633 11.268022 8.068064 34 H 2.449425 4.198629 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889203 7.135493 6.279336 9.776354 6.912615 42 H 7.638203 10.049923 9.628217 13.939483 10.620299 43 H 6.511046 8.766980 8.659813 13.627685 9.867903 44 H 3.387551 5.143008 5.010740 9.886219 6.130926 45 H 2.546514 3.913557 3.528520 8.130971 4.476557 46 H 2.764271 4.797626 4.187032 8.566512 5.081471 47 H 2.690368 4.481643 4.391714 9.422106 5.575193 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037087 7.928985 6.716768 27 C 8.706946 9.616767 9.374747 8.153618 7.066771 28 C 10.089808 11.000317 10.734779 9.492246 8.429271 29 C 10.846833 11.857039 11.718217 10.530619 9.386353 30 C 10.325530 11.435308 11.459014 10.365938 9.133236 31 C 8.970762 10.103969 10.188218 9.146924 7.882904 32 H 7.861695 8.307919 8.037788 7.274621 6.769242 33 H 9.091092 10.051047 10.100872 9.189877 8.135237 34 H 5.119818 6.011379 5.855900 4.737744 3.548402 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261542 9.056704 8.683347 7.410354 6.424808 42 H 11.924509 12.923850 12.756463 11.548466 10.425903 43 H 11.052965 12.214986 12.322075 11.275190 10.009890 44 H 7.096847 8.254946 8.566855 7.787662 6.550983 45 H 5.418774 6.521216 6.821031 6.100108 4.907637 46 H 6.437413 7.422767 7.300716 6.143293 4.914363 47 H 6.772033 7.925774 8.079167 7.113904 5.803903 48 H 7.827756 8.929297 8.928939 7.816088 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636798 6.471254 7.242256 7.251094 33 H 3.123112 3.608497 4.018170 4.037137 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148752 10.518063 11.160997 10.515349 38 H 10.058890 10.640906 12.026470 12.853650 12.385876 39 H 8.153820 8.194062 9.479239 10.610491 10.587448 40 H 5.895938 6.129921 7.470300 8.476719 8.315542 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035608 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320660 3.653175 4.737597 5.443680 5.226046 47 H 4.006116 4.725825 5.640504 5.962569 5.409027 48 H 2.663568 3.188119 3.927912 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504145 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956628 4.914242 0.000000 35 H 2.824332 7.117139 4.793901 3.491831 0.000000 36 H 7.844001 8.692575 8.555301 5.240098 5.202169 37 H 9.137854 8.320778 9.275904 5.648710 6.813204 38 H 11.038832 9.063659 10.896911 7.035360 8.940032 39 H 9.445058 7.327869 9.457124 5.023248 8.080639 40 H 7.124044 6.406738 7.537793 2.760493 5.623177 41 H 3.368442 5.282082 4.153982 3.166231 4.518356 42 H 3.389593 8.028316 4.804131 6.929047 6.056312 43 H 2.135144 8.044017 4.123771 6.554277 4.566894 44 H 2.794777 5.150980 2.700685 3.634142 2.571256 45 H 4.099361 4.583056 3.797432 2.546992 3.019473 46 H 4.247888 7.381622 6.215951 2.660784 3.061639 47 H 4.429022 8.571899 6.826821 3.898462 2.516648 48 H 3.068109 7.874329 5.718278 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298455 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814381 10.102516 7.348779 5.443112 42 H 11.085497 12.244296 13.925653 11.587190 9.496234 43 H 9.711946 11.159180 13.134121 11.549285 9.234263 44 H 6.034571 7.108871 9.064559 8.301807 6.104201 45 H 4.819491 5.519730 7.341619 6.672102 4.591780 46 H 5.809224 6.874066 8.448864 6.369898 4.033722 47 H 5.372345 6.959548 8.856139 7.532475 5.145936 48 H 6.701115 8.107871 9.919504 8.081768 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514998 0.000000 45 H 4.563337 7.190332 6.075225 1.773787 0.000000 46 H 3.492225 6.400051 6.061614 4.762850 4.396052 47 H 4.894156 6.877870 5.989448 4.917821 4.818020 48 H 3.550422 5.136700 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151052768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000007 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2953 2791. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2404 71. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000076 -0.000001003 -0.000000737 2 9 -0.000000010 -0.000000165 -0.000000106 3 9 0.000000886 0.000001371 0.000000558 4 8 0.000000237 0.000000373 0.000000159 5 7 -0.000000607 0.000000196 0.000000653 6 7 -0.000000729 0.000000447 0.000000692 7 7 -0.000000745 0.000000775 0.000001130 8 7 0.000000106 -0.000000355 -0.000000380 9 7 -0.000000261 -0.000000180 0.000000023 10 6 -0.000000854 0.000000577 0.000001091 11 6 -0.000000635 0.000000411 0.000000798 12 6 -0.000000393 -0.000000024 0.000000207 13 6 0.000000119 0.000000108 0.000000015 14 6 0.000000265 -0.000000274 -0.000000376 15 6 0.000000767 -0.000000080 -0.000000559 16 6 0.000000031 -0.000000501 -0.000000430 17 6 -0.000000253 -0.000001053 -0.000000694 18 6 -0.000000108 -0.000000622 -0.000000515 19 6 -0.000000390 -0.000000167 -0.000000207 20 6 -0.000000139 -0.000000563 -0.000000388 21 6 -0.000000384 -0.000000859 -0.000000337 22 6 -0.000000347 -0.000000802 -0.000000373 23 6 -0.000000139 -0.000000395 -0.000000127 24 6 0.000000062 -0.000000085 0.000000053 25 6 0.000000127 -0.000000197 -0.000000216 26 6 0.000000259 0.000000353 0.000000118 27 6 0.000000518 0.000000752 0.000000293 28 6 0.000000709 0.000000976 0.000000360 29 6 0.000000604 0.000000847 0.000000313 30 6 0.000000364 0.000000457 0.000000139 31 6 0.000000199 0.000000210 0.000000053 32 1 -0.000000958 0.000000799 0.000001250 33 1 -0.000000611 0.000000459 0.000000704 34 1 0.000000149 0.000000144 0.000000043 35 1 0.000000159 -0.000000417 -0.000000456 36 1 -0.000000371 -0.000001307 -0.000000849 37 1 -0.000000615 -0.000001139 -0.000000557 38 1 -0.000000662 -0.000000961 -0.000000417 39 1 0.000000213 0.000000249 0.000000015 40 1 0.000000299 0.000000058 -0.000000167 41 1 0.000000567 0.000000880 0.000000358 42 1 0.000000738 0.000001037 0.000000378 43 1 0.000000304 0.000000325 0.000000068 44 1 -0.000000524 -0.000000201 0.000000163 45 1 -0.000000505 -0.000000273 0.000000097 46 1 0.000000868 0.000000095 -0.000000480 47 1 0.000000872 -0.000000346 -0.000000840 48 1 0.000000894 0.000000069 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000040 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 26 DE= 2.14D-11 DEPred=-2.42D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00269 0.00316 0.00357 0.00763 Eigenvalues --- 0.00949 0.01059 0.01282 0.01498 0.01628 Eigenvalues --- 0.01803 0.01879 0.02033 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02184 0.02189 Eigenvalues --- 0.02195 0.02211 0.02217 0.02221 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02342 Eigenvalues --- 0.02385 0.02476 0.02531 0.03149 0.04413 Eigenvalues --- 0.04693 0.04838 0.05230 0.05371 0.05560 Eigenvalues --- 0.05631 0.05946 0.06520 0.06819 0.07306 Eigenvalues --- 0.07494 0.08350 0.08777 0.09609 0.12709 Eigenvalues --- 0.14852 0.15480 0.15779 0.15862 0.15925 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16060 0.16145 0.16654 0.18438 Eigenvalues --- 0.19102 0.19583 0.20650 0.21523 0.21957 Eigenvalues --- 0.22184 0.22867 0.22960 0.23452 0.23683 Eigenvalues --- 0.23923 0.24316 0.24598 0.24881 0.24982 Eigenvalues --- 0.24997 0.25104 0.25177 0.25850 0.26716 Eigenvalues --- 0.27856 0.29152 0.30084 0.30165 0.31183 Eigenvalues --- 0.32556 0.33537 0.33756 0.34446 0.34510 Eigenvalues --- 0.34592 0.34679 0.34793 0.35052 0.35329 Eigenvalues --- 0.35420 0.35459 0.35479 0.35484 0.35509 Eigenvalues --- 0.35726 0.35878 0.35954 0.36127 0.36182 Eigenvalues --- 0.39139 0.39568 0.41214 0.41794 0.42390 Eigenvalues --- 0.42979 0.44402 0.45241 0.45556 0.46643 Eigenvalues --- 0.46829 0.46990 0.47493 0.47619 0.47842 Eigenvalues --- 0.48118 0.48574 0.49996 0.50711 0.52402 Eigenvalues --- 0.53330 0.54345 0.54589 0.56177 0.59448 Eigenvalues --- 0.63114 0.65879 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.68661593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19553869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.991940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973196 6.686263 2 9 0 -2.017046 10.803566 2.800272 3 9 0 2.367671 9.393029 -0.053810 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115181 11.191251 5.098502 6 7 0 2.098570 10.919096 5.979722 7 7 0 2.727781 12.578469 4.577374 8 7 0 -0.485001 7.382066 6.489162 9 7 0 3.758853 4.215567 11.981489 10 6 0 3.039454 11.775687 5.626286 11 6 0 1.508631 12.177234 4.271040 12 6 0 -0.112508 10.433359 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335523 4.372095 15 6 0 -1.353009 7.109459 3.452108 16 6 0 -1.469538 7.890088 5.802525 17 6 0 -2.182040 7.279753 8.045874 18 6 0 -0.861748 7.036275 7.768035 19 6 0 2.977925 4.697889 11.268855 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112231 6.373115 10.060939 22 6 0 0.817143 5.799491 10.912010 23 6 0 2.015262 5.289628 10.393451 24 6 0 2.268024 5.364706 9.017981 25 6 0 1.329361 5.937646 8.174895 26 6 0 0.057227 9.651101 2.724517 27 6 0 1.174567 9.305659 1.964301 28 6 0 1.282511 9.740923 0.652585 29 6 0 0.310014 10.521382 0.047561 30 6 0 -0.809296 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104077 32 1 0 3.984010 11.826385 6.150816 33 1 0 0.881866 12.566860 3.480822 34 1 0 0.929522 8.011451 5.323503 35 1 0 -2.212379 8.964088 4.134463 36 1 0 -2.732098 7.071764 8.952303 37 1 0 -1.024552 6.785458 10.479740 38 1 0 0.627195 5.750480 11.978814 39 1 0 3.196462 4.971528 8.617820 40 1 0 1.520114 5.990651 7.108884 41 1 0 1.954783 8.699929 2.408049 42 1 0 0.430092 10.843360 -0.980668 43 1 0 -1.602566 11.481863 0.373421 44 1 0 -0.937589 11.088662 4.821832 45 1 0 -0.264822 10.108366 6.138163 46 1 0 -0.464718 6.500494 3.634447 47 1 0 -2.240788 6.497996 3.633352 48 1 0 -1.355319 7.415920 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899466 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787499 0.000000 5 N 5.431379 3.904230 5.598986 2.832825 0.000000 6 N 5.898000 5.201976 6.229350 3.087750 1.348210 7 N 7.617678 5.368590 5.632457 4.462111 2.190074 8 N 2.554128 5.259443 7.415672 2.773445 4.359405 9 N 9.344967 12.690843 13.175353 9.030891 10.150108 10 C 7.183269 5.873633 6.196115 4.046334 2.079170 11 C 6.594949 4.059621 5.214794 3.773692 1.345978 12 C 4.082288 3.014362 5.819787 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714095 3.809496 5.599072 2.948704 5.046147 16 C 1.736433 4.219199 7.160982 2.936183 4.251365 17 C 1.713962 6.321457 9.527365 4.987032 5.904107 18 C 2.541438 6.340810 8.784344 4.085921 5.319632 19 C 8.185958 11.573501 12.272713 7.996026 9.149143 20 C 3.980823 7.627108 9.487871 4.765583 6.028470 21 C 4.697829 8.716335 10.843336 6.088790 7.024725 22 C 6.071531 9.943525 11.643319 6.976343 7.934531 23 C 6.761467 10.213686 11.229753 6.781301 7.979711 24 C 6.292359 9.306070 9.926465 5.622802 7.116178 25 C 4.977434 7.985123 8.984951 4.483999 6.091833 26 C 5.256067 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623392 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679490 29 C 7.827604 3.615557 2.348916 4.940201 5.158393 30 C 6.911248 2.342795 3.606130 4.791650 4.725801 31 C 5.591029 1.354064 4.064782 3.681010 3.695389 32 H 7.961165 6.948740 6.857926 4.775337 3.121048 33 H 6.793493 3.460643 4.977393 4.253096 2.136264 34 H 4.123367 4.779630 5.735200 0.975461 3.193152 35 H 2.838205 2.280768 6.221132 3.353831 4.118529 36 H 2.449561 7.230846 10.606884 6.051089 6.828141 37 H 4.422070 8.723788 11.369357 6.590012 7.276483 38 H 6.770047 10.806078 12.691787 7.998598 8.785147 39 H 7.118075 9.748703 9.769019 5.809858 7.443272 40 H 4.919147 7.364767 7.974880 3.631060 5.590335 41 H 6.557861 4.511602 2.590678 2.242623 3.761669 42 H 8.861469 4.503951 2.591667 5.984009 6.127535 43 H 7.349194 2.553720 4.506499 5.761040 5.458662 44 H 4.156955 2.309375 6.129583 3.357636 2.073870 45 H 3.483371 3.833420 6.766258 2.730057 2.039104 46 H 4.209348 4.649945 5.476534 2.608510 5.161661 47 H 3.466491 4.391129 6.573756 3.933047 5.952801 48 H 4.608308 3.474435 4.879190 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409643 6.401524 0.000000 9 N 9.149593 11.217048 7.629067 0.000000 10 C 1.320579 1.357135 5.698267 9.902604 0.000000 11 C 2.202393 1.319529 5.646970 11.309406 2.083590 12 C 2.426118 3.598539 3.370293 10.045089 3.464986 13 C 3.299061 4.401203 2.971499 10.015626 4.285091 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728487 6.915861 3.170402 10.356451 6.767160 16 C 4.683768 6.410881 1.303407 8.889195 5.954826 17 C 5.986436 8.013315 2.305160 7.757095 7.302864 18 C 5.199793 7.333550 1.377326 6.859996 6.501422 19 C 8.212892 10.341278 6.483989 1.162038 9.051939 20 C 5.586505 7.825178 2.460862 5.391117 6.800042 21 C 6.496916 8.754517 3.730218 4.829992 7.667272 22 C 7.223564 9.472734 4.874598 3.508028 8.282057 23 C 7.153940 9.352093 5.086559 2.591445 8.114419 24 C 6.333323 8.483440 4.247801 3.510765 7.293791 25 C 5.497755 7.681033 2.867046 4.833027 6.595646 26 C 4.046140 4.374291 4.428892 11.355114 4.672023 27 C 4.424993 4.466756 5.189292 11.529598 4.794682 28 C 5.516560 5.054151 6.538650 12.845462 5.653743 29 C 6.208674 5.531402 7.209825 13.931131 6.336031 30 C 5.945539 5.452632 6.688141 13.797030 6.243196 31 C 4.932895 4.895919 5.361835 12.574543 5.462006 32 H 2.099364 2.149293 6.311776 9.590203 1.081614 33 H 3.231098 2.147082 6.148214 12.258976 3.143907 34 H 3.201827 4.964685 1.937980 8.169617 4.325848 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853726 8.903599 3.348551 7.711438 8.154759 37 H 6.862290 9.081680 4.070844 5.633876 8.060680 38 H 8.054107 10.286652 5.833981 3.487585 9.081670 39 H 6.598371 8.626148 4.888256 3.493140 7.434414 40 H 5.089124 7.160052 2.518050 5.648465 6.162234 41 H 4.207401 4.510718 4.934044 10.724501 4.581905 42 H 7.157974 6.259538 8.283497 14.934049 7.164485 43 H 6.741345 6.134140 7.447119 14.706839 7.016215 44 H 3.253878 3.964117 4.089460 10.979831 4.115339 45 H 2.503599 4.182480 2.757606 9.222771 3.736337 46 H 5.620925 6.929859 2.987805 9.629775 6.638848 47 H 6.624319 7.908856 3.466990 10.530745 7.727015 48 H 6.082199 6.931860 4.177766 11.319927 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558623 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201093 4.781612 4.814270 3.912139 4.671079 18 C 6.654106 4.379660 4.269156 3.668531 4.344412 19 C 10.347407 8.967274 8.931529 8.917521 9.256035 20 C 7.363528 5.360692 5.283153 4.931261 5.474574 21 C 8.356909 6.405061 6.528738 6.143633 6.764493 22 C 9.233431 7.485483 7.595826 7.341338 7.878814 23 C 9.229285 7.676555 7.630751 7.540171 7.927122 24 C 8.337905 6.830238 6.598498 6.595054 6.865492 25 C 7.362383 5.630363 5.342168 5.233172 5.556345 26 C 3.298432 2.513576 1.523528 2.534453 2.996347 27 C 3.698457 3.578586 2.531648 3.620541 3.664083 28 C 4.368061 4.719049 3.806486 4.768239 4.659174 29 C 4.692153 5.078044 4.349579 5.121791 5.098804 30 C 4.377429 4.391277 3.848008 4.420004 4.640080 31 C 3.687261 3.108496 2.562035 3.122623 3.617294 32 H 3.127963 4.450961 5.212208 6.617680 7.616835 33 H 1.081243 2.861086 3.568690 4.865849 5.897348 34 H 4.335527 2.645419 1.922151 2.490588 3.086366 35 H 4.918219 2.741257 2.168082 1.093866 2.154941 36 H 8.121812 5.739961 5.873592 4.948499 5.670577 37 H 8.604431 6.557657 6.819675 6.309633 7.042760 38 H 10.074218 8.348363 8.558697 8.273511 8.858484 39 H 8.582859 7.287326 6.940330 7.071506 7.207844 40 H 6.806416 5.139039 4.622423 4.606705 4.783156 41 H 3.970068 3.816288 2.721735 3.860951 3.815906 42 H 5.524754 6.125768 5.433381 6.173119 6.063907 43 H 5.035327 5.072336 4.697070 5.094410 5.353364 44 H 2.733560 1.091619 2.187426 2.819842 4.228802 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043569 4.214329 2.777251 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719913 3.027637 2.501792 3.716787 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765070 27 C 4.871047 7.235788 6.555915 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573440 8.982844 8.551299 12.920845 9.549411 30 C 5.867104 8.209155 7.960238 12.736000 9.093681 31 C 4.524967 6.847031 6.606919 11.493035 7.764079 32 H 6.734755 7.891975 7.002994 8.833005 7.088803 33 H 5.726396 7.627629 7.211641 11.267991 8.068060 34 H 2.449425 4.198632 3.183608 7.107943 3.791404 35 H 2.118423 4.258760 4.329378 9.799961 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775243 4.030593 2.683483 4.593669 2.150349 41 H 4.889201 7.135494 6.279335 9.776350 6.912614 42 H 7.638201 10.049925 9.628217 13.939479 10.620299 43 H 6.511046 8.766987 8.659814 13.627680 9.867904 44 H 3.387566 5.143043 5.010759 9.886219 6.130939 45 H 2.546517 3.913583 3.528533 8.130970 4.476566 46 H 2.764271 4.797617 4.187034 8.566526 5.081478 47 H 2.690364 4.481624 4.391709 9.422115 5.575193 48 H 3.434141 5.704545 5.400857 10.235459 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037226 9.080056 9.037084 7.928966 6.716747 27 C 8.706963 9.616781 9.374745 8.153598 7.066750 28 C 10.089825 11.000330 10.734776 9.492226 8.429250 29 C 10.846849 11.857052 11.718214 10.530600 9.386333 30 C 10.325546 11.435321 11.459011 10.365919 9.133217 31 C 8.970780 10.103982 10.188215 9.146905 7.882884 32 H 7.861705 8.307916 8.037730 7.274513 6.769143 33 H 9.091131 10.051072 10.100848 9.189809 8.135174 34 H 5.119834 6.011391 5.855897 4.737723 3.548377 35 H 6.800505 8.070181 8.399376 7.541771 6.166714 36 H 2.929315 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261558 9.056717 8.683343 7.410333 6.424786 42 H 11.924525 12.923863 12.756461 11.548447 10.425884 43 H 11.052982 12.215000 12.322072 11.275172 10.009872 44 H 7.096890 8.254980 8.566858 7.787637 6.550958 45 H 5.418815 6.521248 6.821033 6.100080 4.907606 46 H 6.437412 7.422770 7.300728 6.143316 4.914386 47 H 6.772018 7.925764 8.079174 7.113928 5.803928 48 H 7.827755 8.929299 8.928949 7.816105 6.534931 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647212 5.636837 6.471305 7.242306 7.251133 33 H 3.123088 3.608454 4.018129 4.037112 3.598050 34 H 3.194382 3.608221 4.993310 5.875295 5.633125 35 H 2.758813 4.037038 4.994117 5.048802 4.095580 36 H 7.295110 8.311708 9.598271 10.022411 9.203773 37 H 8.338204 9.148784 10.518094 11.161028 10.515381 38 H 10.058913 10.640930 12.026493 12.853672 12.385898 39 H 8.153786 8.194027 9.479204 10.610457 10.587416 40 H 5.895898 6.129879 7.470261 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975649 4.912012 4.967089 4.035603 45 H 3.459159 4.487460 5.711464 6.131594 5.426064 46 H 3.320651 3.653162 4.737582 5.443665 5.226033 47 H 4.006111 4.725818 5.640495 5.962560 5.409020 48 H 2.663564 3.188114 3.927904 4.238660 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504173 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956618 4.914214 0.000000 35 H 2.824330 7.117138 4.793910 3.491830 0.000000 36 H 7.844009 8.692575 8.555345 5.240102 5.202170 37 H 9.137887 8.320831 9.275986 5.648739 6.813215 38 H 11.038855 9.063685 10.896961 7.035379 8.940039 39 H 9.445025 7.327715 9.457018 5.023214 8.080630 40 H 7.124008 6.406595 7.537687 2.760438 5.623167 41 H 3.368442 5.282120 4.153932 3.166233 4.518354 42 H 3.389593 8.028371 4.804107 6.929048 6.056309 43 H 2.135144 8.044055 4.123780 6.554276 4.566892 44 H 2.794773 5.150978 2.700703 3.634144 2.571260 45 H 4.099357 4.583047 3.797440 2.546994 3.019464 46 H 4.247877 7.381626 6.215922 2.660791 3.061638 47 H 4.429016 8.571900 6.826811 3.898465 2.516650 48 H 3.068100 7.874345 5.718258 3.755444 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759024 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814411 10.102538 7.348741 5.443067 42 H 11.085499 12.244326 13.925676 11.587157 9.496199 43 H 9.711953 11.159212 13.134144 11.549254 9.234230 44 H 6.034610 7.108942 9.064609 8.301761 6.104148 45 H 4.819522 5.519801 7.341667 6.672053 4.591718 46 H 5.809213 6.874057 8.448862 6.369929 4.033760 47 H 5.372321 6.959519 8.856120 7.532511 5.145981 48 H 6.701103 8.107865 9.919503 8.081790 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966551 4.514993 0.000000 45 H 4.563342 7.190332 6.075220 1.773788 0.000000 46 H 3.492212 6.400035 6.061602 4.762853 4.396054 47 H 4.894148 6.877860 5.989441 4.917827 4.818017 48 H 3.550420 5.136689 4.551155 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151408968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000026 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2946 2769. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000464 -0.000001050 -0.000000713 2 9 -0.000000014 -0.000000160 -0.000000256 3 9 0.000001125 0.000001308 0.000000397 4 8 0.000000654 0.000000307 -0.000000498 5 7 -0.000000960 0.000000662 0.000000270 6 7 -0.000000399 0.000000296 0.000000834 7 7 -0.000000621 0.000000740 0.000001171 8 7 -0.000000363 -0.000000173 -0.000000631 9 7 -0.000000327 -0.000000128 -0.000000071 10 6 -0.000000768 0.000000689 0.000001051 11 6 -0.000000969 0.000000017 0.000001090 12 6 -0.000000186 -0.000000593 -0.000000006 13 6 -0.000000417 0.000000958 0.000000042 14 6 0.000000323 -0.000000323 -0.000000532 15 6 0.000000771 -0.000000229 -0.000000424 16 6 0.000000707 -0.000000644 -0.000000355 17 6 -0.000000197 -0.000000766 -0.000000944 18 6 -0.000000076 -0.000000942 -0.000000145 19 6 -0.000000026 -0.000000427 0.000000166 20 6 -0.000000120 -0.000000537 -0.000000229 21 6 -0.000000480 -0.000000800 -0.000000790 22 6 -0.000000150 -0.000000823 -0.000000391 23 6 -0.000000436 -0.000000255 -0.000000029 24 6 -0.000000076 -0.000000057 -0.000000215 25 6 0.000000104 -0.000000170 -0.000000178 26 6 0.000000545 0.000000123 0.000000191 27 6 0.000000528 0.000000735 0.000000376 28 6 0.000000244 0.000001161 0.000000657 29 6 0.000000818 0.000000748 0.000000170 30 6 0.000000351 0.000000430 0.000000191 31 6 0.000000047 0.000000473 0.000000077 32 1 -0.000000935 0.000000814 0.000001259 33 1 -0.000000619 0.000000522 0.000000748 34 1 0.000000012 -0.000000027 0.000000575 35 1 0.000000115 -0.000000435 -0.000000391 36 1 -0.000000229 -0.000001322 -0.000000826 37 1 -0.000000567 -0.000001087 -0.000000548 38 1 -0.000000594 -0.000000945 -0.000000363 39 1 0.000000242 0.000000179 0.000000078 40 1 0.000000227 0.000000026 -0.000000150 41 1 0.000000623 0.000000879 0.000000345 42 1 0.000000731 0.000001021 0.000000427 43 1 0.000000283 0.000000321 0.000000100 44 1 -0.000000478 -0.000000202 0.000000068 45 1 -0.000000567 -0.000000145 0.000000261 46 1 0.000000850 0.000000106 -0.000000535 47 1 0.000000824 -0.000000361 -0.000000857 48 1 0.000000917 0.000000089 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000109 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 27 DE= -1.82D-11 DEPred=-1.99D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00246 0.00313 0.00357 0.00768 Eigenvalues --- 0.00954 0.01022 0.01342 0.01465 0.01627 Eigenvalues --- 0.01803 0.01880 0.02033 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02178 0.02184 0.02191 Eigenvalues --- 0.02194 0.02211 0.02218 0.02225 0.02237 Eigenvalues --- 0.02243 0.02259 0.02267 0.02271 0.02342 Eigenvalues --- 0.02387 0.02480 0.02532 0.03160 0.04481 Eigenvalues --- 0.04713 0.04881 0.05222 0.05332 0.05559 Eigenvalues --- 0.05630 0.05922 0.06516 0.06806 0.07215 Eigenvalues --- 0.07400 0.08352 0.08803 0.09620 0.12704 Eigenvalues --- 0.14803 0.15395 0.15822 0.15862 0.15925 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16016 0.16065 0.16136 0.16678 0.18459 Eigenvalues --- 0.19152 0.19570 0.20807 0.21730 0.21952 Eigenvalues --- 0.22153 0.22881 0.22945 0.23469 0.23679 Eigenvalues --- 0.23921 0.24314 0.24585 0.24880 0.24986 Eigenvalues --- 0.25011 0.25122 0.25184 0.25849 0.26797 Eigenvalues --- 0.27896 0.29139 0.29973 0.30246 0.31068 Eigenvalues --- 0.32607 0.33592 0.33814 0.34442 0.34511 Eigenvalues --- 0.34592 0.34684 0.34793 0.35024 0.35331 Eigenvalues --- 0.35419 0.35460 0.35473 0.35485 0.35510 Eigenvalues --- 0.35723 0.35873 0.35954 0.36159 0.36229 Eigenvalues --- 0.39183 0.39589 0.41216 0.41763 0.42419 Eigenvalues --- 0.43033 0.44438 0.45342 0.45555 0.46657 Eigenvalues --- 0.46779 0.46993 0.47443 0.47598 0.47781 Eigenvalues --- 0.48120 0.48531 0.49979 0.50616 0.52427 Eigenvalues --- 0.53317 0.54295 0.54553 0.56185 0.59477 Eigenvalues --- 0.63176 0.65984 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.32543888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36721706D-03 Quartic linear search produced a step of -0.26797. Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 -0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00001 3.11784 D3 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 0.00000 -0.00000 0.00000 0.00000 0.00357 D9 3.10748 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.512123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973200 6.686265 2 9 0 -2.017049 10.803563 2.800266 3 9 0 2.367678 9.393036 -0.053804 4 8 0 1.083261 8.432202 4.456982 5 7 0 1.115177 11.191247 5.098506 6 7 0 2.098565 10.919090 5.979727 7 7 0 2.727780 12.578461 4.577380 8 7 0 -0.485003 7.382062 6.489159 9 7 0 3.758859 4.215571 11.981486 10 6 0 3.039450 11.775679 5.626292 11 6 0 1.508630 12.177228 4.271045 12 6 0 -0.112512 10.433355 5.107231 13 6 0 -0.056904 9.194243 4.173443 14 6 0 -1.349259 8.335520 4.372092 15 6 0 -1.353013 7.109457 3.452105 16 6 0 -1.469540 7.890085 5.802523 17 6 0 -2.182038 7.279761 8.045876 18 6 0 -0.861748 7.036277 7.768035 19 6 0 2.977929 4.697893 11.268852 20 6 0 0.125392 6.445018 8.681238 21 6 0 -0.112227 6.373120 10.060938 22 6 0 0.817149 5.799498 10.912010 23 6 0 2.015265 5.289631 10.393449 24 6 0 2.268025 5.364705 9.017978 25 6 0 1.329361 5.937646 8.174893 26 6 0 0.057226 9.651100 2.724516 27 6 0 1.174569 9.305661 1.964303 28 6 0 1.282516 9.740927 0.652588 29 6 0 0.310020 10.521386 0.047563 30 6 0 -0.809293 10.873660 0.794001 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984007 11.826375 6.150823 33 1 0 0.881867 12.566857 3.480826 34 1 0 0.929519 8.011449 5.323501 35 1 0 -2.212382 8.964085 4.134463 36 1 0 -2.732093 7.071777 8.952307 37 1 0 -1.024547 6.785466 10.479741 38 1 0 0.627203 5.750490 11.978814 39 1 0 3.196460 4.971524 8.617817 40 1 0 1.520112 5.990647 7.108882 41 1 0 1.954784 8.699931 2.408052 42 1 0 0.430100 10.843365 -0.980666 43 1 0 -1.602563 11.481865 0.373418 44 1 0 -0.937591 11.088659 4.821829 45 1 0 -0.264830 10.108362 6.138162 46 1 0 -0.464721 6.500493 3.634440 47 1 0 -2.240791 6.497993 3.633351 48 1 0 -1.355327 7.415918 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904234 5.598985 2.832825 0.000000 6 N 5.897991 5.201980 6.229347 3.087750 1.348211 7 N 7.617669 5.368594 5.632448 4.462107 2.190074 8 N 2.554128 5.259445 7.415671 2.773444 4.359402 9 N 9.344969 12.690845 13.175346 9.030889 10.150100 10 C 7.183260 5.873637 6.196108 4.046331 2.079170 11 C 6.594941 4.059625 5.214788 3.773689 1.345978 12 C 4.082281 3.014365 5.819785 2.420188 1.442809 13 C 4.030449 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714098 3.809496 5.599078 2.948705 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251361 17 C 1.713962 6.321457 9.527364 4.987029 5.904095 18 C 2.541439 6.340812 8.784343 4.085920 5.319623 19 C 8.185960 11.573503 12.272707 7.996025 9.149135 20 C 3.980823 7.627110 9.487868 4.765581 6.028461 21 C 4.697830 8.716337 10.843331 6.088788 7.024714 22 C 6.071532 9.943527 11.643313 6.976341 7.934520 23 C 6.761468 10.213688 11.229748 6.781300 7.979702 24 C 6.292360 9.306072 9.926461 5.622801 7.116173 25 C 4.977435 7.985125 8.984948 4.483998 6.091827 26 C 5.256067 2.374137 3.622685 2.353699 3.021116 27 C 6.417412 3.623392 2.346040 2.642861 3.658168 28 C 7.585883 4.077848 1.340744 4.028136 4.679489 29 C 7.827606 3.615557 2.348916 4.940199 5.158394 30 C 6.911250 2.342795 3.606130 4.791650 4.725803 31 C 5.591030 1.354064 4.064782 3.681010 3.695391 32 H 7.961156 6.948744 6.857919 4.775335 3.121048 33 H 6.793487 3.460647 4.977388 4.253094 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193150 35 H 2.838204 2.280770 6.221136 3.353831 4.118528 36 H 2.449561 7.230845 10.606883 6.051086 6.828126 37 H 4.422071 8.723789 11.369353 6.590009 7.276470 38 H 6.770048 10.806079 12.691781 7.998595 8.785134 39 H 7.118075 9.748705 9.769016 5.809859 7.443268 40 H 4.919148 7.364770 7.974879 3.631061 5.590333 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861473 4.503951 2.591667 5.984007 6.127535 43 H 7.349197 2.553719 4.506499 5.761040 5.458665 44 H 4.156951 2.309377 6.129580 3.357636 2.073869 45 H 3.483360 3.833421 6.766257 2.730060 2.039104 46 H 4.209354 4.649944 5.476535 2.608510 5.161661 47 H 3.466496 4.391131 6.573764 3.933047 5.952801 48 H 4.608309 3.474432 4.879200 3.346281 5.255589 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409638 6.401519 0.000000 9 N 9.149582 11.217033 7.629068 0.000000 10 C 1.320579 1.357134 5.698261 9.902589 0.000000 11 C 2.202393 1.319529 5.646966 11.309395 2.083591 12 C 2.426118 3.598539 3.370292 10.045085 3.464986 13 C 3.299061 4.401200 2.971499 10.015625 4.285089 14 C 4.598566 5.887864 2.477497 10.048369 5.715635 15 C 5.728487 6.915860 3.170402 10.356454 6.767160 16 C 4.683763 6.410877 1.303407 8.889195 5.954821 17 C 5.986421 8.013301 2.305159 7.757096 7.302849 18 C 5.199782 7.333539 1.377326 6.859997 6.501411 19 C 8.212881 10.341264 6.483990 1.162038 9.051924 20 C 5.586492 7.825165 2.460863 5.391117 6.800028 21 C 6.496901 8.754502 3.730218 4.829993 7.667255 22 C 7.223549 9.472718 4.874599 3.508028 8.282039 23 C 7.153928 9.352079 5.086559 2.591445 8.114404 24 C 6.333315 8.483429 4.247801 3.510765 7.293779 25 C 5.497746 7.681023 2.867046 4.833027 6.595635 26 C 4.046141 4.374289 4.428892 11.355111 4.672023 27 C 4.424992 4.466750 5.189291 11.529594 4.794678 28 C 5.516558 5.054145 6.538649 12.845457 5.653739 29 C 6.208675 5.531399 7.209825 13.931128 6.336029 30 C 5.945541 5.452632 6.688142 13.797028 6.243196 31 C 4.932897 4.895920 5.361836 12.574542 5.462007 32 H 2.099364 2.149293 6.311770 9.590185 1.081614 33 H 3.231099 2.147082 6.148211 12.258967 3.143907 34 H 3.201824 4.964679 1.937978 8.169615 4.325843 35 H 5.080483 6.137189 3.321330 10.944399 6.141039 36 H 6.853707 8.903583 3.348550 7.711439 8.154740 37 H 6.862273 9.081664 4.070844 5.633876 8.060662 38 H 8.054090 10.286634 5.833981 3.487585 9.081650 39 H 6.598365 8.626140 4.888256 3.493140 7.434406 40 H 5.089120 7.160046 2.518050 5.648465 6.162228 41 H 4.207398 4.510710 4.934043 10.724496 4.581898 42 H 7.157974 6.259534 8.283497 14.934044 7.164483 43 H 6.741347 6.134141 7.447121 14.706838 7.016216 44 H 3.253879 3.964116 4.089461 10.979830 4.115340 45 H 2.503601 4.182481 2.757605 9.222770 3.736339 46 H 5.620925 6.929855 2.987808 9.629780 6.638846 47 H 6.624318 7.908855 3.466989 10.530746 7.727014 48 H 6.082202 6.931861 4.177767 11.319931 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789203 2.543793 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965329 2.519974 1.503001 2.479399 17 C 7.201081 4.781603 4.814267 3.912139 4.671083 18 C 6.654097 4.379655 4.269154 3.668532 4.344415 19 C 10.347396 8.967271 8.931529 8.917521 9.256038 20 C 7.363518 5.360687 5.283151 4.931261 5.474577 21 C 8.356896 6.405055 6.528735 6.143633 6.764496 22 C 9.233418 7.485477 7.595823 7.341338 7.878817 23 C 9.229274 7.676551 7.630750 7.540172 7.927125 24 C 8.337897 6.830236 6.598497 6.595054 6.865494 25 C 7.362375 5.630360 5.342167 5.233173 5.556347 26 C 3.298431 2.513576 1.523527 2.534455 2.996350 27 C 3.698453 3.578584 2.531648 3.620543 3.664087 28 C 4.368057 4.719047 3.806486 4.768241 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098808 30 C 4.377430 4.391278 3.848008 4.420006 4.640084 31 C 3.687262 3.108497 2.562035 3.122626 3.617296 32 H 3.127963 4.450961 5.212207 6.617679 7.616834 33 H 1.081243 2.861085 3.568688 4.865849 5.897349 34 H 4.335522 2.645417 1.922151 2.490588 3.086367 35 H 4.918218 2.741256 2.168082 1.093867 2.154942 36 H 8.121797 5.739950 5.873588 4.948499 5.670582 37 H 8.604417 6.557650 6.819672 6.309634 7.042764 38 H 10.074204 8.348357 8.558694 8.273511 8.858488 39 H 8.582854 7.287326 6.940331 7.071507 7.207846 40 H 6.806411 5.139039 4.622424 4.606705 4.783157 41 H 3.970062 3.816286 2.721735 3.860952 3.815911 42 H 5.524752 6.125767 5.433381 6.173122 6.063912 43 H 5.035329 5.072337 4.697070 5.094413 5.353367 44 H 2.733559 1.091619 2.187425 2.819842 4.228802 45 H 3.303255 1.091623 2.176917 2.727262 4.170428 46 H 6.043567 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238082 2.825266 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299051 6.765069 27 C 4.871047 7.235786 6.555913 10.538419 7.375722 28 C 6.125460 8.527671 7.908387 11.874834 8.755637 29 C 6.573442 8.982845 8.551299 12.920842 9.549410 30 C 5.867106 8.209155 7.960239 12.735999 9.093680 31 C 4.524969 6.847031 6.606920 11.493035 7.764079 32 H 6.734750 7.891959 7.002981 8.832988 7.088788 33 H 5.726393 7.627619 7.211634 11.267982 8.068052 34 H 2.449423 4.198628 3.183605 7.107942 3.791402 35 H 2.118423 4.258758 4.329377 9.799961 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683483 4.593670 2.150349 41 H 4.889200 7.135491 6.279332 9.776345 6.912610 42 H 7.638203 10.049925 9.628217 13.939475 10.620297 43 H 6.511048 8.766987 8.659816 13.627680 9.867904 44 H 3.387566 5.143037 5.010757 9.886218 6.130936 45 H 2.546513 3.913571 3.528527 8.130969 4.476562 46 H 2.764274 4.797625 4.187040 8.566531 5.081484 47 H 2.690364 4.481628 4.391711 9.422117 5.575195 48 H 3.434141 5.704548 5.400860 10.235463 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037083 7.928965 6.716746 27 C 8.706959 9.616776 9.374741 8.153595 7.066747 28 C 10.089821 11.000326 10.734772 9.492223 8.429248 29 C 10.846847 11.857049 11.718211 10.530598 9.386332 30 C 10.325545 11.435319 11.459010 10.365919 9.133217 31 C 8.970779 10.103981 10.188215 9.146906 7.882885 32 H 7.861687 8.307896 8.037713 7.274500 6.769131 33 H 9.091120 10.051061 10.100839 9.189803 8.135168 34 H 5.119830 6.011388 5.855895 4.737722 3.548376 35 H 6.800504 8.070180 8.399376 7.541771 6.166714 36 H 2.929314 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056711 8.683339 7.410329 6.424783 42 H 11.924522 12.923859 12.756458 11.548445 10.425882 43 H 11.052982 12.214999 12.322071 11.275172 10.009872 44 H 7.096887 8.254977 8.566857 7.787637 6.550958 45 H 5.418809 6.521243 6.821031 6.100080 4.907606 46 H 6.437418 7.422776 7.300734 6.143321 4.914391 47 H 6.772020 7.925766 8.079176 7.113928 5.803928 48 H 7.827758 8.929302 8.928952 7.816108 6.534934 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647212 5.636833 6.471301 7.242304 7.251133 33 H 3.123087 3.608451 4.018125 4.037110 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048807 4.095585 36 H 7.295108 8.311706 9.598270 10.022411 9.203773 37 H 8.338202 9.148780 10.518090 11.161026 10.515380 38 H 10.058910 10.640924 12.026488 12.853669 12.385896 39 H 8.153786 8.194025 9.479202 10.610455 10.587416 40 H 5.895898 6.129878 7.470260 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730377 3.975646 4.912009 4.967087 4.035602 45 H 3.459160 4.487460 5.711463 6.131594 5.426064 46 H 3.320650 3.653162 4.737583 5.443665 5.226032 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663568 3.188122 3.927912 4.238667 3.852743 31 32 33 34 35 31 C 0.000000 32 H 6.504174 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956613 4.914210 0.000000 35 H 2.824334 7.117137 4.793910 3.491829 0.000000 36 H 7.844008 8.692555 8.555333 5.240097 5.202168 37 H 9.137886 8.320811 9.275974 5.648736 6.813214 38 H 11.038853 9.063663 10.896949 7.035376 8.940038 39 H 9.445026 7.327705 9.457013 5.023215 8.080630 40 H 7.124009 6.406588 7.537684 2.760439 5.623167 41 H 3.368442 5.282114 4.153927 3.166231 4.518357 42 H 3.389593 8.028368 4.804106 6.929047 6.056315 43 H 2.135144 8.044056 4.123782 6.554277 4.566897 44 H 2.794772 5.150978 2.700701 3.634143 2.571260 45 H 4.099358 4.583050 3.797439 2.546995 3.019459 46 H 4.247877 7.381624 6.215920 2.660793 3.061638 47 H 4.429021 8.571898 6.826813 3.898465 2.516651 48 H 3.068102 7.874347 5.718260 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308840 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298468 4.957221 4.301647 0.000000 40 H 4.759024 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814406 10.102532 7.348739 5.443065 42 H 11.085500 12.244324 13.925672 11.587155 9.496199 43 H 9.711954 11.159212 13.134143 11.549254 9.234231 44 H 6.034603 7.108938 9.064605 8.301762 6.104149 45 H 4.819507 5.519793 7.341661 6.672056 4.591720 46 H 5.809221 6.874064 8.448868 6.369933 4.033764 47 H 5.372328 6.959522 8.856123 7.532511 5.145980 48 H 6.701106 8.107868 9.919506 8.081794 5.695881 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966548 4.514992 0.000000 45 H 4.563341 7.190332 6.075220 1.773787 0.000000 46 H 3.492214 6.400035 6.061601 4.762853 4.396054 47 H 4.894154 6.877868 5.989447 4.917828 4.818015 48 H 3.550429 5.136695 4.551157 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0155290147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000130 -0.000000998 -0.000000716 2 9 -0.000000019 -0.000000153 -0.000000114 3 9 0.000000963 0.000001335 0.000000508 4 8 0.000000245 0.000000315 0.000000089 5 7 -0.000000717 0.000000437 0.000000250 6 7 -0.000000652 0.000000154 0.000000868 7 7 -0.000000918 0.000000675 0.000001147 8 7 0.000000142 -0.000000345 -0.000000375 9 7 -0.000000187 -0.000000225 0.000000093 10 6 -0.000000697 0.000000843 0.000000922 11 6 -0.000000644 0.000000431 0.000000974 12 6 -0.000000428 -0.000000212 0.000000215 13 6 -0.000000083 0.000000410 0.000000011 14 6 0.000000281 -0.000000211 -0.000000416 15 6 0.000000800 -0.000000077 -0.000000564 16 6 0.000000131 -0.000000406 -0.000000529 17 6 -0.000000252 -0.000001060 -0.000000783 18 6 -0.000000179 -0.000000669 -0.000000305 19 6 -0.000000427 -0.000000154 -0.000000251 20 6 -0.000000141 -0.000000584 -0.000000324 21 6 -0.000000378 -0.000000764 -0.000000477 22 6 -0.000000327 -0.000000824 -0.000000355 23 6 -0.000000200 -0.000000371 -0.000000074 24 6 0.000000054 -0.000000059 -0.000000051 25 6 0.000000073 -0.000000270 -0.000000180 26 6 0.000000313 0.000000316 0.000000176 27 6 0.000000514 0.000000784 0.000000263 28 6 0.000000507 0.000001073 0.000000440 29 6 0.000000646 0.000000807 0.000000315 30 6 0.000000424 0.000000441 0.000000087 31 6 0.000000246 0.000000204 0.000000058 32 1 -0.000000967 0.000000772 0.000001274 33 1 -0.000000546 0.000000406 0.000000810 34 1 0.000000171 0.000000076 0.000000142 35 1 0.000000125 -0.000000502 -0.000000461 36 1 -0.000000303 -0.000001346 -0.000000889 37 1 -0.000000587 -0.000001118 -0.000000553 38 1 -0.000000651 -0.000000950 -0.000000403 39 1 0.000000232 0.000000218 0.000000023 40 1 0.000000285 0.000000064 -0.000000186 41 1 0.000000605 0.000000862 0.000000346 42 1 0.000000722 0.000001023 0.000000412 43 1 0.000000298 0.000000321 0.000000086 44 1 -0.000000473 -0.000000275 0.000000143 45 1 -0.000000516 -0.000000173 0.000000171 46 1 0.000000879 0.000000056 -0.000000465 47 1 0.000000854 -0.000000342 -0.000000848 48 1 0.000000915 0.000000062 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001346 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000046 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 28 DE= -1.59D-11 DEPred=-7.51D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00200 0.00235 0.00314 0.00343 0.00764 Eigenvalues --- 0.00941 0.01053 0.01294 0.01514 0.01627 Eigenvalues --- 0.01803 0.01879 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02183 0.02191 Eigenvalues --- 0.02198 0.02211 0.02219 0.02223 0.02237 Eigenvalues --- 0.02242 0.02259 0.02267 0.02272 0.02349 Eigenvalues --- 0.02387 0.02477 0.02532 0.03151 0.04499 Eigenvalues --- 0.04718 0.04846 0.05219 0.05369 0.05561 Eigenvalues --- 0.05629 0.05959 0.06518 0.06860 0.07303 Eigenvalues --- 0.07512 0.08353 0.08819 0.09634 0.12724 Eigenvalues --- 0.14896 0.15524 0.15800 0.15877 0.15925 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16071 0.16130 0.16670 0.18589 Eigenvalues --- 0.19123 0.19700 0.20706 0.21668 0.21976 Eigenvalues --- 0.22190 0.22892 0.22972 0.23471 0.23677 Eigenvalues --- 0.23924 0.24472 0.24613 0.24891 0.24981 Eigenvalues --- 0.25017 0.25132 0.25196 0.25850 0.26826 Eigenvalues --- 0.27963 0.29158 0.30158 0.30246 0.31100 Eigenvalues --- 0.32766 0.33544 0.33752 0.34441 0.34511 Eigenvalues --- 0.34583 0.34688 0.34792 0.35051 0.35330 Eigenvalues --- 0.35419 0.35460 0.35477 0.35483 0.35512 Eigenvalues --- 0.35737 0.35859 0.35957 0.36161 0.36212 Eigenvalues --- 0.39183 0.39603 0.41079 0.41742 0.42438 Eigenvalues --- 0.43055 0.44458 0.45541 0.45786 0.46672 Eigenvalues --- 0.46820 0.47003 0.47543 0.47609 0.47874 Eigenvalues --- 0.48123 0.48579 0.49911 0.50733 0.52464 Eigenvalues --- 0.53631 0.54374 0.55415 0.56212 0.59422 Eigenvalues --- 0.63177 0.66128 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.69529034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00033463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.392359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973203 6.686265 2 9 0 -2.017043 10.803564 2.800271 3 9 0 2.367683 9.393036 -0.053801 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115172 11.191259 5.098498 6 7 0 2.098581 10.919102 5.979696 7 7 0 2.727749 12.578500 4.577358 8 7 0 -0.485000 7.382060 6.489162 9 7 0 3.758842 4.215545 11.981490 10 6 0 3.039450 11.775707 5.626253 11 6 0 1.508597 12.177256 4.271042 12 6 0 -0.112508 10.433354 5.107236 13 6 0 -0.056898 9.194243 4.173447 14 6 0 -1.349252 8.335517 4.372094 15 6 0 -1.352998 7.109452 3.452110 16 6 0 -1.469535 7.890085 5.802525 17 6 0 -2.182037 7.279762 8.045877 18 6 0 -0.861747 7.036275 7.768037 19 6 0 2.977916 4.697871 11.268856 20 6 0 0.125389 6.445012 8.681241 21 6 0 -0.112222 6.373135 10.060943 22 6 0 0.817151 5.799507 10.912015 23 6 0 2.015255 5.289615 10.393452 24 6 0 2.268008 5.364670 9.017979 25 6 0 1.329347 5.937616 8.174894 26 6 0 0.057232 9.651102 2.724520 27 6 0 1.174574 9.305663 1.964307 28 6 0 1.282521 9.740928 0.652592 29 6 0 0.310024 10.521386 0.047566 30 6 0 -0.809289 10.873661 0.794005 31 6 0 -0.914871 10.437472 2.104079 32 1 0 3.984015 11.826407 6.150766 33 1 0 0.881814 12.566887 3.480841 34 1 0 0.929525 8.011447 5.323504 35 1 0 -2.212377 8.964079 4.134460 36 1 0 -2.732093 7.071776 8.952307 37 1 0 -1.024531 6.785501 10.479747 38 1 0 0.627212 5.750515 11.978821 39 1 0 3.196435 4.971470 8.617817 40 1 0 1.520092 5.990603 7.108880 41 1 0 1.954790 8.699933 2.408056 42 1 0 0.430103 10.843364 -0.980663 43 1 0 -1.602559 11.481864 0.373423 44 1 0 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6.321455 9.527364 4.987031 5.904104 18 C 2.541439 6.340811 8.784344 4.085922 5.319638 19 C 8.185959 11.573506 12.272714 7.996031 9.149165 20 C 3.980823 7.627110 9.487871 4.765585 6.028481 21 C 4.697831 8.716330 10.843329 6.088785 7.024720 22 C 6.071532 9.943523 11.643312 6.976340 7.934532 23 C 6.761467 10.213690 11.229754 6.781305 7.979730 24 C 6.292358 9.306080 9.926473 5.622814 7.116214 25 C 4.977434 7.985133 8.984959 4.484012 6.091868 26 C 5.256065 2.374137 3.622685 2.353699 3.021107 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585880 4.077848 1.340745 4.028135 4.679481 29 C 7.827603 3.615557 2.348916 4.940199 5.158382 30 C 6.911246 2.342795 3.606129 4.791650 4.725789 31 C 5.591027 1.354064 4.064782 3.681010 3.695378 32 H 7.961178 6.948722 6.857877 4.775338 3.121048 33 H 6.793467 3.460616 4.977432 4.253123 2.136264 34 H 4.123366 4.779633 5.735197 0.975462 3.193164 35 H 2.838204 2.280772 6.221132 3.353831 4.118529 36 H 2.449561 7.230843 10.606882 6.051087 6.828136 37 H 4.422072 8.723776 11.369344 6.590000 7.276461 38 H 6.770049 10.806071 12.691777 7.998591 8.785138 39 H 7.118074 9.748719 9.769035 5.809877 7.443322 40 H 4.919145 7.364784 7.974896 3.631085 5.590387 41 H 6.557860 4.511603 2.590678 2.242620 3.761667 42 H 8.861469 4.503951 2.591667 5.984007 6.127524 43 H 7.349192 2.553719 4.506499 5.761040 5.458649 44 H 4.156931 2.309380 6.129591 3.357636 2.073868 45 H 3.483367 3.833431 6.766255 2.730054 2.039105 46 H 4.209354 4.649953 5.476539 2.608507 5.161664 47 H 3.466503 4.391134 6.573757 3.933045 5.952802 48 H 4.608314 3.474443 4.879189 3.346271 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409662 6.401542 0.000000 9 N 9.149626 11.217100 7.629068 0.000000 10 C 1.320579 1.357134 5.698289 9.902657 0.000000 11 C 2.202393 1.319529 5.646981 11.309441 2.083590 12 C 2.426119 3.598539 3.370292 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015630 4.285087 14 C 4.598570 5.887866 2.477497 10.048368 5.715638 15 C 5.728483 6.915863 3.170398 10.356444 6.767158 16 C 4.683779 6.410886 1.303407 8.889194 5.954836 17 C 5.986450 8.013316 2.305159 7.757095 7.302877 18 C 5.199812 7.333565 1.377326 6.859996 6.501445 19 C 8.212926 10.341326 6.483990 1.162038 9.051990 20 C 5.586530 7.825203 2.460863 5.391117 6.800074 21 C 6.496926 8.754524 3.730216 4.829992 7.667287 22 C 7.223579 9.472751 4.874597 3.508028 8.282081 23 C 7.153971 9.352135 5.086559 2.591445 8.114466 24 C 6.333371 8.483503 4.247803 3.510765 7.293856 25 C 5.497801 7.681089 2.867048 4.833027 6.595706 26 C 4.046121 4.374280 4.428894 11.355117 4.672004 27 C 4.424966 4.466749 5.189292 11.529600 4.794656 28 C 5.516528 5.054135 6.538650 12.845464 5.653709 29 C 6.208645 5.531376 7.209826 13.931134 6.335995 30 C 5.945516 5.452602 6.688143 13.797033 6.243164 31 C 4.932877 4.895895 5.361837 12.574547 5.461981 32 H 2.099364 2.149293 6.311802 9.590269 1.081614 33 H 3.231098 2.147082 6.148221 12.259006 3.143907 34 H 3.201833 4.964706 1.937981 8.169620 4.325863 35 H 5.080489 6.137185 3.321330 10.944400 6.141040 36 H 6.853740 8.903598 3.348550 7.711436 8.154772 37 H 6.862284 9.081665 4.070840 5.633877 8.060676 38 H 8.054112 10.286656 5.833979 3.487585 9.081682 39 H 6.598431 8.626232 4.888259 3.493139 7.434497 40 H 5.089185 7.160127 2.518054 5.648465 6.162310 41 H 4.207374 4.510722 4.934045 10.724504 4.581884 42 H 7.157943 6.259510 8.283498 14.934051 7.164446 43 H 6.741323 6.134105 7.447121 14.706843 7.016182 44 H 3.253882 3.964113 4.089451 10.979829 4.115340 45 H 2.503607 4.182481 2.757606 9.222768 3.736342 46 H 5.620921 6.929867 2.987799 9.629764 6.638849 47 H 6.624320 7.908858 3.466988 10.530738 7.727016 48 H 6.082188 6.931855 4.177762 11.319918 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965327 2.519973 1.503001 2.479399 17 C 7.201084 4.781600 4.814267 3.912139 4.671082 18 C 6.654111 4.379654 4.269155 3.668532 4.344412 19 C 10.347439 8.967276 8.931533 8.917520 9.256028 20 C 7.363542 5.360689 5.283153 4.931260 5.474571 21 C 8.356903 6.405044 6.528730 6.143630 6.764493 22 C 9.233434 7.485470 7.595821 7.341336 7.878812 23 C 9.229312 7.676556 7.630754 7.540171 7.927116 24 C 8.337952 6.830251 6.598508 6.595055 6.865482 25 C 7.362425 5.630376 5.342179 5.233174 5.556335 26 C 3.298430 2.513576 1.523527 2.534454 2.996351 27 C 3.698465 3.578585 2.531648 3.620541 3.664085 28 C 4.368064 4.719048 3.806485 4.768239 4.659176 29 C 4.692145 5.078045 4.349579 5.121792 5.098809 30 C 4.377412 4.391279 3.848008 4.420006 4.640087 31 C 3.687245 3.108498 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617683 7.616831 33 H 1.081243 2.861084 3.568699 4.865848 5.897356 34 H 4.335546 2.645418 1.922152 2.490588 3.086361 35 H 4.918212 2.741261 2.168083 1.093866 2.154941 36 H 8.121799 5.739948 5.873588 4.948500 5.670582 37 H 8.604405 6.557628 6.819660 6.309629 7.042763 38 H 10.074210 8.348344 8.558687 8.273509 8.858484 39 H 8.582925 7.287349 6.940347 7.071509 7.207831 40 H 6.806478 5.139066 4.622443 4.606708 4.783141 41 H 3.970085 3.816287 2.721735 3.860950 3.815906 42 H 5.524746 6.125770 5.433381 6.173120 6.063912 43 H 5.035305 5.072338 4.697070 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819836 4.228799 45 H 3.303253 1.091623 2.176917 2.727269 4.170432 46 H 6.043580 4.214328 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229084 0.000000 21 C 4.719911 3.027639 2.501791 3.716787 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423085 25 C 4.156202 3.761359 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754903 10.299056 6.765071 27 C 4.871046 7.235786 6.555914 10.538425 7.375725 28 C 6.125458 8.527670 7.908388 11.874841 8.755640 29 C 6.573441 8.982843 8.551299 12.920848 9.549411 30 C 5.867105 8.209153 7.960239 12.736004 9.093682 31 C 4.524968 6.847029 6.606920 11.493039 7.764081 32 H 6.734769 7.891998 7.003024 8.833069 7.088845 33 H 5.726390 7.627610 7.211639 11.268018 8.068067 34 H 2.449425 4.198630 3.183608 7.107946 3.791406 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826442 2.740043 2.728141 4.582627 2.161683 38 H 6.864455 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279335 9.776352 6.912614 42 H 7.638201 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766984 8.659815 13.627684 9.867904 44 H 3.387552 5.143019 5.010743 9.886215 6.130927 45 H 2.546518 3.913574 3.528527 8.130966 4.476560 46 H 2.764271 4.797619 4.187031 8.566516 5.081473 47 H 2.690366 4.481632 4.391711 9.422109 5.575192 48 H 3.434141 5.704548 5.400856 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037087 7.928975 6.716757 27 C 8.706956 9.616775 9.374746 8.153607 7.066759 28 C 10.089817 11.000324 10.734778 9.492235 8.429259 29 C 10.846843 11.857047 11.718216 10.530609 9.386342 30 C 10.325540 11.435317 11.459014 10.365929 9.133226 31 C 8.970773 10.103978 10.188218 9.146915 7.882894 32 H 7.861732 8.307951 8.037789 7.274589 6.769212 33 H 9.091118 10.051068 10.100870 9.189851 8.135211 34 H 5.119828 6.011387 5.855900 4.737733 3.548388 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056711 8.683345 7.410342 6.424795 42 H 11.924518 12.923858 12.756462 11.548456 10.425892 43 H 11.052976 12.214995 12.322075 11.275181 10.009881 44 H 7.096865 8.254960 8.566852 7.787644 6.550964 45 H 5.418795 6.521231 6.821029 6.100088 4.907616 46 H 6.437410 7.422765 7.300719 6.143303 4.914373 47 H 6.772023 7.925767 8.079169 7.113916 5.803915 48 H 7.827753 8.929296 8.928942 7.816094 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636803 6.471261 7.242261 7.251095 33 H 3.123101 3.608485 4.018159 4.037127 3.598046 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048803 4.095583 36 H 7.295107 8.311705 9.598269 10.022410 9.203771 37 H 8.338190 9.148770 10.518080 11.161015 10.515368 38 H 10.058903 10.640920 12.026483 12.853663 12.385890 39 H 8.153802 8.194043 9.479220 10.610472 10.587431 40 H 5.895916 6.129897 7.470277 8.476698 8.315522 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730383 3.975654 4.912020 4.967099 4.035612 45 H 3.459161 4.487458 5.711462 6.131596 5.426069 46 H 3.320657 3.653167 4.737589 5.443673 5.226041 47 H 4.006114 4.725819 5.640497 5.962563 5.409024 48 H 2.663566 3.188113 3.927904 4.238665 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504146 0.000000 33 H 3.107726 4.159383 0.000000 34 H 4.433068 4.956631 4.914236 0.000000 35 H 2.824333 7.117140 4.793899 3.491830 0.000000 36 H 7.844007 8.692598 8.555321 5.240100 5.202169 37 H 9.137874 8.320838 9.275951 5.648728 6.813211 38 H 11.038846 9.063709 10.896946 7.035372 8.940037 39 H 9.445041 7.327809 9.457080 5.023230 8.080634 40 H 7.124025 6.406678 7.537744 2.760462 5.623171 41 H 3.368442 5.282090 4.153972 3.166231 4.518354 42 H 3.389593 8.028321 4.804122 6.929047 6.056311 43 H 2.135144 8.044017 4.123764 6.554277 4.566894 44 H 2.794780 5.150979 2.700691 3.634141 2.571257 45 H 4.099363 4.583054 3.797434 2.546990 3.019476 46 H 4.247885 7.381624 6.215940 2.660784 3.061638 47 H 4.429021 8.571901 6.826813 3.898461 2.516649 48 H 3.068107 7.874330 5.718266 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298461 4.957221 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814398 10.102529 7.348759 5.443086 42 H 11.085498 12.244313 13.925667 11.587172 9.496214 43 H 9.711951 11.159199 13.134136 11.549269 9.234245 44 H 6.034585 7.108904 9.064581 8.301778 6.104167 45 H 4.819511 5.519770 7.341644 6.672070 4.591740 46 H 5.809216 6.874059 8.448860 6.369912 4.033740 47 H 5.372331 6.959531 8.856127 7.532493 5.145959 48 H 6.701107 8.107866 9.919501 8.081777 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460745 5.966561 4.515002 0.000000 45 H 4.563337 7.190334 6.075227 1.773787 0.000000 46 H 3.492216 6.400043 6.061611 4.762850 4.396053 47 H 4.894149 6.877863 5.989446 4.917822 4.818022 48 H 3.550416 5.136693 4.551163 4.417391 4.731645 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724228 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0149801934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000089 -0.000000959 -0.000000773 2 9 -0.000000025 -0.000000163 -0.000000068 3 9 0.000000856 0.000001401 0.000000595 4 8 0.000000186 0.000000228 0.000000408 5 7 -0.000000454 -0.000000123 0.000000879 6 7 -0.000000731 0.000000684 0.000000542 7 7 -0.000000572 0.000000732 0.000001212 8 7 0.000000015 -0.000000348 -0.000000363 9 7 -0.000000352 -0.000000124 -0.000000072 10 6 -0.000000928 0.000000427 0.000001174 11 6 -0.000000802 0.000000610 0.000000716 12 6 -0.000000356 0.000000045 0.000000235 13 6 0.000000270 -0.000000136 0.000000091 14 6 0.000000224 -0.000000162 -0.000000318 15 6 0.000000771 -0.000000133 -0.000000566 16 6 0.000000134 -0.000000684 -0.000000393 17 6 -0.000000270 -0.000001070 -0.000000631 18 6 -0.000000042 -0.000000583 -0.000000722 19 6 -0.000000052 -0.000000367 0.000000118 20 6 -0.000000165 -0.000000545 -0.000000383 21 6 -0.000000428 -0.000000858 -0.000000317 22 6 -0.000000537 -0.000000686 -0.000000312 23 6 -0.000000183 -0.000000362 -0.000000239 24 6 0.000000079 -0.000000098 -0.000000131 25 6 0.000000121 -0.000000167 -0.000000281 26 6 0.000000191 0.000000410 0.000000056 27 6 0.000000531 0.000000734 0.000000313 28 6 0.000000871 0.000000879 0.000000345 29 6 0.000000533 0.000000905 0.000000297 30 6 0.000000316 0.000000458 0.000000150 31 6 0.000000221 0.000000186 0.000000068 32 1 -0.000000961 0.000000810 0.000001247 33 1 -0.000000688 0.000000512 0.000000593 34 1 0.000000178 0.000000364 -0.000000223 35 1 0.000000150 -0.000000382 -0.000000476 36 1 -0.000000392 -0.000001286 -0.000000804 37 1 -0.000000599 -0.000001127 -0.000000557 38 1 -0.000000643 -0.000000961 -0.000000357 39 1 0.000000238 0.000000218 0.000000020 40 1 0.000000287 0.000000035 -0.000000132 41 1 0.000000546 0.000000915 0.000000354 42 1 0.000000753 0.000001054 0.000000345 43 1 0.000000304 0.000000330 0.000000064 44 1 -0.000000567 -0.000000144 0.000000085 45 1 -0.000000547 -0.000000309 0.000000063 46 1 0.000000843 0.000000116 -0.000000484 47 1 0.000000875 -0.000000339 -0.000000838 48 1 0.000000889 0.000000063 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000054 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 4.23D-11 DEPred=-8.39D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00250 0.00321 0.00348 0.00765 Eigenvalues --- 0.00952 0.01041 0.01311 0.01489 0.01627 Eigenvalues --- 0.01803 0.01880 0.02031 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02179 0.02184 0.02190 Eigenvalues --- 0.02196 0.02212 0.02217 0.02224 0.02237 Eigenvalues --- 0.02245 0.02259 0.02267 0.02272 0.02359 Eigenvalues --- 0.02389 0.02473 0.02532 0.03152 0.04431 Eigenvalues --- 0.04717 0.04824 0.05213 0.05354 0.05563 Eigenvalues --- 0.05632 0.05942 0.06507 0.06826 0.07328 Eigenvalues --- 0.07446 0.08353 0.08834 0.09607 0.12740 Eigenvalues --- 0.14866 0.15445 0.15824 0.15866 0.15926 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16014 0.16074 0.16132 0.16668 0.18525 Eigenvalues --- 0.19148 0.19726 0.20797 0.21693 0.21968 Eigenvalues --- 0.22160 0.22912 0.22947 0.23467 0.23674 Eigenvalues --- 0.23920 0.24410 0.24604 0.24893 0.24981 Eigenvalues --- 0.25009 0.25116 0.25198 0.25848 0.26767 Eigenvalues --- 0.27992 0.29156 0.30040 0.30211 0.31099 Eigenvalues --- 0.32673 0.33569 0.33813 0.34442 0.34512 Eigenvalues --- 0.34595 0.34685 0.34800 0.35079 0.35330 Eigenvalues --- 0.35419 0.35461 0.35472 0.35485 0.35512 Eigenvalues --- 0.35735 0.35902 0.35964 0.36195 0.36233 Eigenvalues --- 0.39225 0.39666 0.41197 0.41742 0.42417 Eigenvalues --- 0.43083 0.44386 0.45364 0.45555 0.46694 Eigenvalues --- 0.46769 0.47000 0.47573 0.47619 0.47825 Eigenvalues --- 0.48135 0.48623 0.49905 0.50756 0.52481 Eigenvalues --- 0.53410 0.54395 0.55071 0.56282 0.59536 Eigenvalues --- 0.63391 0.66347 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.71077419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05745700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000024 0.000004 NO Predicted change in Energy=-8.796938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973196 6.686263 2 9 0 -2.017048 10.803565 2.800269 3 9 0 2.367673 9.393032 -0.053809 4 8 0 1.083262 8.432205 4.456983 5 7 0 1.115180 11.191248 5.098506 6 7 0 2.098565 10.919090 5.979730 7 7 0 2.727787 12.578459 4.577383 8 7 0 -0.485002 7.382065 6.489160 9 7 0 3.758858 4.215573 11.981487 10 6 0 3.039453 11.775677 5.626296 11 6 0 1.508636 12.177229 4.271045 12 6 0 -0.112511 10.433359 5.107229 13 6 0 -0.056903 9.194245 4.173444 14 6 0 -1.349258 8.335522 4.372093 15 6 0 -1.353011 7.109459 3.452107 16 6 0 -1.469539 7.890087 5.802523 17 6 0 -2.182040 7.279755 8.045874 18 6 0 -0.861748 7.036276 7.768035 19 6 0 2.977929 4.697894 11.268853 20 6 0 0.125391 6.445017 8.681238 21 6 0 -0.112229 6.373117 10.060938 22 6 0 0.817146 5.799495 10.912009 23 6 0 2.015265 5.289632 10.393449 24 6 0 2.268026 5.364709 9.017979 25 6 0 1.329362 5.937648 8.174894 26 6 0 0.057226 9.651101 2.724515 27 6 0 1.174567 9.305660 1.964301 28 6 0 1.282512 9.740924 0.652585 29 6 0 0.310015 10.521382 0.047561 30 6 0 -0.809297 10.873658 0.794001 31 6 0 -0.914878 10.437471 2.104075 32 1 0 3.984007 11.826372 6.150830 33 1 0 0.881876 12.566857 3.480824 34 1 0 0.929520 8.011453 5.323503 35 1 0 -2.212381 8.964087 4.134463 36 1 0 -2.732097 7.071767 8.952303 37 1 0 -1.024550 6.785461 10.479740 38 1 0 0.627200 5.750485 11.978813 39 1 0 3.196463 4.971531 8.617818 40 1 0 1.520114 5.990652 7.108883 41 1 0 1.954783 8.699931 2.408050 42 1 0 0.430093 10.843361 -0.980669 43 1 0 -1.602567 11.481863 0.373419 44 1 0 -0.937589 11.088663 4.821825 45 1 0 -0.264831 10.108367 6.138160 46 1 0 -0.464721 6.500494 3.634444 47 1 0 -2.240791 6.497996 3.633350 48 1 0 -1.355322 7.415919 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641567 4.240280 4.787498 0.000000 5 N 5.431376 3.904234 5.598988 2.832823 0.000000 6 N 5.897993 5.201979 6.229355 3.087749 1.348211 7 N 7.617674 5.368598 5.632457 4.462105 2.190074 8 N 2.554128 5.259443 7.415672 2.773444 4.359401 9 N 9.344968 12.690843 13.175349 9.030889 10.150099 10 C 7.183263 5.873639 6.196118 4.046330 2.079170 11 C 6.594947 4.059629 5.214792 3.773688 1.345978 12 C 4.082287 3.014362 5.819785 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001301 5.875586 2.435920 3.841393 15 C 3.714095 3.809495 5.599075 2.948705 5.046147 16 C 1.736434 4.219200 7.160982 2.936182 4.251362 17 C 1.713962 6.321458 9.527365 4.987030 5.904101 18 C 2.541438 6.340810 8.784343 4.085920 5.319626 19 C 8.185959 11.573501 12.272709 7.996025 9.149135 20 C 3.980823 7.627109 9.487869 4.765581 6.028463 21 C 4.697830 8.716336 10.843334 6.088789 7.024717 22 C 6.071532 9.943526 11.643316 6.976342 7.934522 23 C 6.761468 10.213686 11.229750 6.781300 7.979703 24 C 6.292359 9.306070 9.926462 5.622800 7.116171 25 C 4.977435 7.985123 8.984949 4.483998 6.091826 26 C 5.256068 2.374137 3.622685 2.353699 3.021117 27 C 6.417412 3.623392 2.346040 2.642863 3.658170 28 C 7.585883 4.077848 1.340744 4.028137 4.679493 29 C 7.827605 3.615557 2.348916 4.940200 5.158397 30 C 6.911249 2.342795 3.606130 4.791650 4.725805 31 C 5.591030 1.354064 4.064782 3.681010 3.695393 32 H 7.961157 6.948745 6.857931 4.775334 3.121048 33 H 6.793495 3.460653 4.977388 4.253092 2.136264 34 H 4.123365 4.779630 5.735200 0.975462 3.193147 35 H 2.838205 2.280768 6.221134 3.353831 4.118530 36 H 2.449561 7.230846 10.606883 6.051087 6.828134 37 H 4.422071 8.723789 11.369356 6.590011 7.276475 38 H 6.770048 10.806079 12.691784 7.998596 8.785138 39 H 7.118075 9.748703 9.769016 5.809857 7.443264 40 H 4.919148 7.364767 7.974879 3.631059 5.590329 41 H 6.557861 4.511602 2.590678 2.242622 3.761669 42 H 8.861471 4.503951 2.591667 5.984009 6.127539 43 H 7.349196 2.553720 4.506499 5.761040 5.458667 44 H 4.156960 2.309373 6.129578 3.357636 2.073869 45 H 3.483365 3.833417 6.766259 2.730060 2.039104 46 H 4.209349 4.649945 5.476535 2.608511 5.161660 47 H 3.466492 4.391129 6.573759 3.933048 5.952801 48 H 4.608308 3.474434 4.879193 3.346279 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409635 6.401517 0.000000 9 N 9.149580 11.217029 7.629068 0.000000 10 C 1.320578 1.357134 5.698258 9.902584 0.000000 11 C 2.202392 1.319529 5.646966 11.309393 2.083591 12 C 2.426118 3.598539 3.370293 10.045088 3.464986 13 C 3.299061 4.401201 2.971499 10.015625 4.285090 14 C 4.598565 5.887865 2.477497 10.048369 5.715635 15 C 5.728486 6.915861 3.170402 10.356453 6.767159 16 C 4.683762 6.410878 1.303407 8.889195 5.954820 17 C 5.986425 8.013307 2.305159 7.757096 7.302853 18 C 5.199782 7.333540 1.377326 6.859997 6.501411 19 C 8.212879 10.341259 6.483990 1.162038 9.051919 20 C 5.586492 7.825165 2.460863 5.391117 6.800027 21 C 6.496902 8.754504 3.730218 4.829992 7.667255 22 C 7.223549 9.472718 4.874599 3.508028 8.282039 23 C 7.153926 9.352076 5.086559 2.591445 8.114400 24 C 6.333311 8.483423 4.247801 3.510765 7.293773 25 C 5.497743 7.681018 2.867046 4.833027 6.595631 26 C 4.046144 4.374293 4.428892 11.355112 4.672027 27 C 4.424997 4.466756 5.189291 11.529595 4.794684 28 C 5.516565 5.054153 6.538649 12.845459 5.653748 29 C 6.208681 5.531408 7.209825 13.931129 6.336038 30 C 5.945545 5.452641 6.688141 13.797028 6.243204 31 C 4.932899 4.895926 5.361835 12.574542 5.462012 32 H 2.099364 2.149293 6.311765 9.590178 1.081614 33 H 3.231099 2.147083 6.148212 12.258966 3.143908 34 H 3.201820 4.964676 1.937979 8.169615 4.325839 35 H 5.080483 6.137192 3.321330 10.944400 6.141040 36 H 6.853713 8.903590 3.348551 7.711439 8.154746 37 H 6.862276 9.081667 4.070844 5.633876 8.060664 38 H 8.054092 10.286635 5.833981 3.487585 9.081651 39 H 6.598360 8.626131 4.888256 3.493140 7.434397 40 H 5.089115 7.160039 2.518050 5.648465 6.162221 41 H 4.207403 4.510713 4.934044 10.724498 4.581904 42 H 7.157980 6.259545 8.283497 14.934046 7.164493 43 H 6.741351 6.134150 7.447119 14.706838 7.016224 44 H 3.253879 3.964117 4.089464 10.979834 4.115340 45 H 2.503600 4.182481 2.757607 9.222774 3.736338 46 H 5.620924 6.929856 2.987806 9.629777 6.638845 47 H 6.624318 7.908856 3.466991 10.530747 7.727013 48 H 6.082200 6.931861 4.177766 11.319928 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965332 2.519974 1.503001 2.479399 17 C 7.201088 4.781610 4.814270 3.912139 4.671080 18 C 6.654100 4.379659 4.269155 3.668532 4.344413 19 C 10.347395 8.967273 8.931529 8.917521 9.256036 20 C 7.363520 5.360691 5.283152 4.931261 5.474575 21 C 8.356900 6.405060 6.528737 6.143633 6.764494 22 C 9.233420 7.485481 7.595825 7.341338 7.878816 23 C 9.229274 7.676554 7.630750 7.540172 7.927124 24 C 8.337895 6.830237 6.598497 6.595054 6.865493 25 C 7.362373 5.630362 5.342167 5.233173 5.556346 26 C 3.298434 2.513576 1.523527 2.534454 2.996348 27 C 3.698456 3.578585 2.531648 3.620542 3.664085 28 C 4.368062 4.719047 3.806486 4.768239 4.659175 29 C 4.692158 5.078043 4.349579 5.121792 5.098805 30 C 4.377436 4.391277 3.848007 4.420004 4.640081 31 C 3.687267 3.108495 2.562034 3.122624 3.617294 32 H 3.127964 4.450961 5.212208 6.617678 7.616833 33 H 1.081244 2.861086 3.568689 4.865852 5.897351 34 H 4.335520 2.645417 1.922150 2.490589 3.086368 35 H 4.918221 2.741257 2.168082 1.093867 2.154942 36 H 8.121806 5.739959 5.873591 4.948500 5.670578 37 H 8.604423 6.557656 6.819674 6.309634 7.042761 38 H 10.074207 8.348362 8.558696 8.273512 8.858486 39 H 8.582848 7.287326 6.940329 7.071507 7.207845 40 H 6.806407 5.139039 4.622422 4.606705 4.783157 41 H 3.970063 3.816287 2.721735 3.860952 3.815909 42 H 5.524759 6.125767 5.433381 6.173120 6.063908 43 H 5.035336 5.072335 4.697069 5.094411 5.353365 44 H 2.733560 1.091619 2.187425 2.819844 4.228803 45 H 3.303255 1.091623 2.176916 2.727261 4.170428 46 H 6.043568 4.214329 2.777252 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299052 6.765070 27 C 4.871047 7.235788 6.555914 10.538420 7.375723 28 C 6.125459 8.527672 7.908388 11.874836 8.755639 29 C 6.573441 8.982845 8.551299 12.920843 9.549410 30 C 5.867105 8.209155 7.960239 12.735999 9.093680 31 C 4.524968 6.847032 6.606920 11.493035 7.764079 32 H 6.734748 7.891961 7.002979 8.832981 7.088785 33 H 5.726397 7.627628 7.211638 11.267982 8.068055 34 H 2.449424 4.198630 3.183606 7.107942 3.791403 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683483 4.593669 2.150349 41 H 4.889201 7.135493 6.279334 9.776347 6.912612 42 H 7.638202 10.049925 9.628217 13.939477 10.620298 43 H 6.511047 8.766987 8.659815 13.627680 9.867903 44 H 3.387570 5.143047 5.010763 9.886222 6.130942 45 H 2.546515 3.913579 3.528532 8.130972 4.476567 46 H 2.764272 4.797619 4.187035 8.566528 5.081480 47 H 2.690364 4.481625 4.391710 9.422118 5.575195 48 H 3.434141 5.704546 5.400858 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037225 9.080055 9.037083 7.928964 6.716746 27 C 8.706961 9.616778 9.374742 8.153596 7.066748 28 C 10.089823 11.000328 10.734774 9.492224 8.429248 29 C 10.846848 11.857050 11.718212 10.530598 9.386332 30 C 10.325546 11.435320 11.459010 10.365918 9.133216 31 C 8.970779 10.103981 10.188214 9.146905 7.882884 32 H 7.861685 8.307893 8.037707 7.274492 6.769124 33 H 9.091125 10.051064 10.100840 9.189801 8.135167 34 H 5.119832 6.011388 5.855895 4.737722 3.548376 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261555 9.056714 8.683341 7.410330 6.424784 42 H 11.924524 12.923861 12.756459 11.548445 10.425882 43 H 11.052982 12.214999 12.322071 11.275171 10.009871 44 H 7.096893 8.254983 8.566861 7.787640 6.550961 45 H 5.418815 6.521249 6.821036 6.100083 4.907609 46 H 6.437414 7.422771 7.300730 6.143318 4.914388 47 H 6.772020 7.925766 8.079176 7.113930 5.803929 48 H 7.827756 8.929300 8.928950 7.816106 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647216 5.636840 6.471311 7.242314 7.251141 33 H 3.123089 3.608451 4.018127 4.037114 3.598056 34 H 3.194382 3.608221 4.993310 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295110 8.311707 9.598271 10.022412 9.203773 37 H 8.338204 9.148782 10.518093 11.161028 10.515381 38 H 10.058911 10.640927 12.026491 12.853671 12.385897 39 H 8.153785 8.194024 9.479202 10.610455 10.587415 40 H 5.895897 6.129878 7.470259 8.476681 8.315506 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730376 3.975644 4.912007 4.967084 4.035599 45 H 3.459159 4.487461 5.711464 6.131593 5.426062 46 H 3.320651 3.653163 4.737583 5.443665 5.226033 47 H 4.006112 4.725820 5.640497 5.962561 5.409021 48 H 2.663565 3.188116 3.927906 4.238662 3.852740 31 32 33 34 35 31 C 0.000000 32 H 6.504180 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433067 4.956609 4.914208 0.000000 35 H 2.824331 7.117137 4.793915 3.491829 0.000000 36 H 7.844009 8.692559 8.555343 5.240099 5.202170 37 H 9.137887 8.320811 9.275981 5.648737 6.813215 38 H 11.038854 9.063661 10.896954 7.035377 8.940039 39 H 9.445024 7.327694 9.457008 5.023214 8.080630 40 H 7.124008 6.406579 7.537680 2.760438 5.623167 41 H 3.368442 5.282120 4.153926 3.166233 4.518356 42 H 3.389593 8.028380 4.804109 6.929048 6.056312 43 H 2.135144 8.044065 4.123789 6.554276 4.566894 44 H 2.794769 5.150978 2.700702 3.634144 2.571262 45 H 4.099355 4.583049 3.797440 2.546996 3.019458 46 H 4.247877 7.381623 6.215922 2.660794 3.061638 47 H 4.429017 8.571897 6.826814 3.898467 2.516650 48 H 3.068100 7.874345 5.718261 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308841 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298468 4.957222 4.301648 0.000000 40 H 4.759023 4.297641 4.956935 2.475003 0.000000 41 H 8.212491 8.814409 10.102535 7.348739 5.443065 42 H 11.085500 12.244326 13.925674 11.587155 9.496198 43 H 9.711954 11.159212 13.134143 11.549253 9.234230 44 H 6.034614 7.108946 9.064612 8.301763 6.104150 45 H 4.819516 5.519800 7.341667 6.672057 4.591721 46 H 5.809215 6.874059 8.448864 6.369931 4.033761 47 H 5.372323 6.959521 8.856122 7.532513 5.145982 48 H 6.701104 8.107866 9.919504 8.081792 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966545 4.514988 0.000000 45 H 4.563343 7.190331 6.075218 1.773788 0.000000 46 H 3.492214 6.400035 6.061602 4.762854 4.396054 47 H 4.894151 6.877862 5.989442 4.917829 4.818015 48 H 3.550423 5.136690 4.551155 4.417390 4.731640 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153283347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2772 383. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000342 -0.000001055 -0.000000767 2 9 -0.000000038 -0.000000163 -0.000000246 3 9 0.000001035 0.000001324 0.000000458 4 8 0.000000316 0.000000329 -0.000000133 5 7 -0.000000615 0.000000722 0.000000500 6 7 -0.000000584 0.000000059 0.000000738 7 7 -0.000000859 0.000000930 0.000001055 8 7 -0.000000161 -0.000000314 -0.000000455 9 7 -0.000000258 -0.000000175 0.000000001 10 6 -0.000000966 0.000000623 0.000001057 11 6 -0.000000754 0.000000088 0.000000857 12 6 -0.000000356 -0.000000251 0.000000207 13 6 -0.000000178 0.000000511 -0.000000058 14 6 0.000000283 -0.000000336 -0.000000433 15 6 0.000000801 -0.000000119 -0.000000503 16 6 0.000000479 -0.000000459 -0.000000406 17 6 -0.000000163 -0.000000879 -0.000000785 18 6 -0.000000063 -0.000000780 -0.000000342 19 6 -0.000000195 -0.000000312 0.000000006 20 6 -0.000000138 -0.000000570 -0.000000290 21 6 -0.000000414 -0.000000791 -0.000000643 22 6 -0.000000274 -0.000000793 -0.000000358 23 6 -0.000000345 -0.000000292 -0.000000131 24 6 -0.000000001 -0.000000064 -0.000000143 25 6 0.000000065 -0.000000196 -0.000000162 26 6 0.000000460 0.000000266 0.000000183 27 6 0.000000512 0.000000753 0.000000329 28 6 0.000000408 0.000001106 0.000000557 29 6 0.000000723 0.000000796 0.000000247 30 6 0.000000379 0.000000439 0.000000169 31 6 0.000000155 0.000000352 0.000000051 32 1 -0.000000915 0.000000807 0.000001263 33 1 -0.000000537 0.000000450 0.000000833 34 1 0.000000156 0.000000011 0.000000267 35 1 0.000000142 -0.000000462 -0.000000408 36 1 -0.000000292 -0.000001325 -0.000000844 37 1 -0.000000584 -0.000001104 -0.000000544 38 1 -0.000000619 -0.000000943 -0.000000371 39 1 0.000000229 0.000000185 0.000000049 40 1 0.000000256 0.000000032 -0.000000161 41 1 0.000000607 0.000000861 0.000000340 42 1 0.000000724 0.000001024 0.000000415 43 1 0.000000298 0.000000316 0.000000079 44 1 -0.000000452 -0.000000245 0.000000149 45 1 -0.000000540 -0.000000156 0.000000224 46 1 0.000000858 0.000000087 -0.000000505 47 1 0.000000850 -0.000000352 -0.000000847 48 1 0.000000907 0.000000067 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001325 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000072 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 30 DE= -1.91D-11 DEPred=-8.80D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00242 0.00314 0.00353 0.00769 Eigenvalues --- 0.00948 0.01023 0.01330 0.01480 0.01628 Eigenvalues --- 0.01803 0.01882 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02178 0.02184 0.02191 Eigenvalues --- 0.02195 0.02212 0.02219 0.02225 0.02237 Eigenvalues --- 0.02244 0.02259 0.02268 0.02272 0.02329 Eigenvalues --- 0.02389 0.02482 0.02536 0.03165 0.04486 Eigenvalues --- 0.04722 0.04897 0.05214 0.05346 0.05560 Eigenvalues --- 0.05627 0.05927 0.06518 0.06851 0.07245 Eigenvalues --- 0.07455 0.08352 0.08849 0.09626 0.12732 Eigenvalues --- 0.14763 0.15431 0.15842 0.15858 0.15927 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16013 0.16076 0.16128 0.16682 0.18516 Eigenvalues --- 0.19142 0.19618 0.20901 0.21623 0.21950 Eigenvalues --- 0.22175 0.22872 0.22947 0.23478 0.23691 Eigenvalues --- 0.23925 0.24345 0.24612 0.24892 0.24982 Eigenvalues --- 0.25027 0.25132 0.25239 0.25850 0.26802 Eigenvalues --- 0.27933 0.29158 0.29973 0.30361 0.30958 Eigenvalues --- 0.32747 0.33638 0.33823 0.34440 0.34513 Eigenvalues --- 0.34590 0.34686 0.34793 0.35050 0.35331 Eigenvalues --- 0.35420 0.35461 0.35472 0.35486 0.35511 Eigenvalues --- 0.35733 0.35890 0.35962 0.36208 0.36269 Eigenvalues --- 0.39215 0.39668 0.41190 0.41751 0.42421 Eigenvalues --- 0.43056 0.44465 0.45338 0.45556 0.46666 Eigenvalues --- 0.46787 0.47011 0.47483 0.47624 0.47804 Eigenvalues --- 0.48126 0.48603 0.49881 0.50716 0.52499 Eigenvalues --- 0.53376 0.54392 0.54794 0.56185 0.59484 Eigenvalues --- 0.63363 0.66083 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.35983262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26089275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 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0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000047 0.000004 NO Predicted change in Energy=-3.051473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961942 7.973214 6.686266 2 9 0 -2.017047 10.803552 2.800267 3 9 0 2.367697 9.393059 -0.053793 4 8 0 1.083271 8.432202 4.456985 5 7 0 1.115162 11.191261 5.098499 6 7 0 2.098580 10.919099 5.979685 7 7 0 2.727723 12.578523 4.577366 8 7 0 -0.484999 7.382048 6.489157 9 7 0 3.758835 4.215531 11.981488 10 6 0 3.039438 11.775718 5.626247 11 6 0 1.508572 12.177273 4.271053 12 6 0 -0.112514 10.433348 5.107237 13 6 0 -0.056897 9.194239 4.173446 14 6 0 -1.349248 8.335508 4.372089 15 6 0 -1.352986 7.109442 3.452107 16 6 0 -1.469532 7.890078 5.802521 17 6 0 -2.182030 7.279776 8.045880 18 6 0 -0.861744 7.036276 7.768036 19 6 0 2.977910 4.697859 11.268855 20 6 0 0.125391 6.445010 8.681240 21 6 0 -0.112201 6.373175 10.060948 22 6 0 0.817169 5.799544 10.912020 23 6 0 2.015252 5.289607 10.393451 24 6 0 2.267985 5.364620 9.017972 25 6 0 1.329327 5.937569 8.174887 26 6 0 0.057235 9.651102 2.724521 27 6 0 1.174582 9.305672 1.964310 28 6 0 1.282530 9.740942 0.652597 29 6 0 0.310031 10.521395 0.047570 30 6 0 -0.809286 10.873661 0.794006 31 6 0 -0.914871 10.437468 2.104078 32 1 0 3.984008 11.826419 6.150754 33 1 0 0.881780 12.566910 3.480862 34 1 0 0.929530 8.011444 5.323502 35 1 0 -2.212375 8.964065 4.134452 36 1 0 -2.732084 7.071799 8.952314 37 1 0 -1.024493 6.785579 10.479754 38 1 0 0.627245 5.750585 11.978830 39 1 0 3.196395 4.971384 8.617806 40 1 0 1.520056 5.990526 7.108869 41 1 0 1.954800 8.699946 2.408060 42 1 0 0.430112 10.843377 -0.980658 43 1 0 -1.602558 11.481861 0.373423 44 1 0 -0.937605 11.088640 4.821844 45 1 0 -0.264817 10.108352 6.138169 46 1 0 -0.464695 6.500480 3.634455 47 1 0 -2.240766 6.497976 3.633342 48 1 0 -1.355286 7.415900 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899452 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431354 3.904218 5.598972 2.832837 0.000000 6 N 5.897998 5.201965 6.229292 3.087738 1.348211 7 N 7.617651 5.368560 5.632445 4.462139 2.190074 8 N 2.554129 5.259446 7.415675 2.773449 4.359421 9 N 9.344967 12.690850 13.175358 9.030898 10.150141 10 C 7.183261 5.873611 6.196060 4.046339 2.079169 11 C 6.594911 4.059595 5.214809 3.773726 1.345978 12 C 4.082258 3.014367 5.819783 2.420189 1.442809 13 C 4.030441 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875588 2.435919 3.841395 15 C 3.714112 3.809505 5.599082 2.948698 5.046148 16 C 1.736434 4.219198 7.160984 2.936183 4.251365 17 C 1.713962 6.321445 9.527365 4.987028 5.904088 18 C 2.541438 6.340806 8.784346 4.085921 5.319633 19 C 8.185958 11.573507 12.272718 7.996033 9.149174 20 C 3.980823 7.627108 9.487873 4.765585 6.028481 21 C 4.697831 8.716315 10.843319 6.088772 7.024690 22 C 6.071533 9.943511 11.643304 6.976330 7.934509 23 C 6.761466 10.213690 11.229757 6.781307 7.979737 24 C 6.292357 9.306092 9.926489 5.622830 7.116251 25 C 4.977432 7.985145 8.984976 4.484031 6.091905 26 C 5.256060 2.374137 3.622685 2.353698 3.021104 27 C 6.417409 3.623392 2.346040 2.642861 3.658157 28 C 7.585880 4.077848 1.340745 4.028135 4.679475 29 C 7.827600 3.615557 2.348916 4.940199 5.158375 30 C 6.911241 2.342794 3.606130 4.791649 4.725783 31 C 5.591019 1.354064 4.064782 3.681009 3.695374 32 H 7.961166 6.948717 6.857849 4.775336 3.121048 33 H 6.793441 3.460612 4.977456 4.253142 2.136264 34 H 4.123365 4.779633 5.735197 0.975462 3.193168 35 H 2.838202 2.280771 6.221133 3.353831 4.118530 36 H 2.449563 7.230833 10.606884 6.051084 6.828116 37 H 4.422074 8.723749 11.369324 6.589976 7.276405 38 H 6.770050 10.806053 12.691762 7.998574 8.785100 39 H 7.118072 9.748739 9.769062 5.809904 7.443381 40 H 4.919141 7.364806 7.974927 3.631123 5.590454 41 H 6.557861 4.511603 2.590677 2.242620 3.761663 42 H 8.861467 4.503951 2.591667 5.984007 6.127517 43 H 7.349185 2.553719 4.506500 5.761039 5.458644 44 H 4.156908 2.309381 6.129589 3.357636 2.073867 45 H 3.483347 3.833433 6.766253 2.730055 2.039106 46 H 4.209363 4.649956 5.476553 2.608506 5.161666 47 H 3.466521 4.391133 6.573766 3.933044 5.952802 48 H 4.608325 3.474447 4.879195 3.346265 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409668 6.401553 0.000000 9 N 9.149640 11.217123 7.629067 0.000000 10 C 1.320579 1.357135 5.698299 9.902679 0.000000 11 C 2.202393 1.319529 5.646990 11.309458 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299049 4.401208 2.971502 10.015631 4.285085 14 C 4.598568 5.887869 2.477496 10.048367 5.715638 15 C 5.728477 6.915869 3.170393 10.356437 6.767157 16 C 4.683779 6.410887 1.303407 8.889194 5.954837 17 C 5.986440 8.013300 2.305160 7.757094 7.302866 18 C 5.199811 7.333563 1.377326 6.859995 6.501445 19 C 8.212939 10.341348 6.483989 1.162038 9.052010 20 C 5.586533 7.825209 2.460863 5.391116 6.800081 21 C 6.496898 8.754495 3.730213 4.829993 7.667259 22 C 7.223557 9.472730 4.874595 3.508028 8.282060 23 C 7.153982 9.352152 5.086558 2.591445 8.114482 24 C 6.333414 8.483557 4.247805 3.510765 7.293909 25 C 5.497845 7.681141 2.867051 4.833026 6.595758 26 C 4.046109 4.374281 4.428895 11.355119 4.671996 27 C 4.424947 4.466750 5.189294 11.529603 4.794643 28 C 5.516508 5.054133 6.538653 12.845468 5.653692 29 C 6.208629 5.531371 7.209828 13.931137 6.335979 30 C 5.945504 5.452596 6.688144 13.797036 6.243152 31 C 4.932868 4.895892 5.361837 12.574548 5.461973 32 H 2.099364 2.149293 6.311812 9.590297 1.081614 33 H 3.231099 2.147082 6.148228 12.259022 3.143907 34 H 3.201829 4.964717 1.937985 8.169621 4.325866 35 H 5.080490 6.137185 3.321331 10.944401 6.141041 36 H 6.853726 8.903576 3.348550 7.711433 8.154756 37 H 6.862230 9.081603 4.070834 5.633878 8.060617 38 H 8.054074 10.286613 5.833975 3.487586 9.081641 39 H 6.598499 8.626318 4.888263 3.493138 7.434582 40 H 5.089262 7.160215 2.518060 5.648465 6.162397 41 H 4.207353 4.510727 4.934048 10.724507 4.581871 42 H 7.157925 6.259503 8.283500 14.934055 7.164429 43 H 6.741313 6.134097 7.447121 14.706845 7.016171 44 H 3.253884 3.964108 4.089451 10.979831 4.115339 45 H 2.503612 4.182481 2.757608 9.222770 3.736345 46 H 5.620914 6.929878 2.987791 9.629754 6.638849 47 H 6.624317 7.908862 3.466984 10.530732 7.727016 48 H 6.082179 6.931859 4.177757 11.319909 6.979233 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370268 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877253 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965323 2.519972 1.503001 2.479400 17 C 7.201065 4.781583 4.814260 3.912139 4.671090 18 C 6.654107 4.379646 4.269152 3.668531 4.344412 19 C 10.347454 8.967279 8.931534 8.917520 9.256022 20 C 7.363544 5.360684 5.283152 4.931260 5.474569 21 C 8.356873 6.405018 6.528716 6.143626 6.764496 22 C 9.233412 7.485449 7.595809 7.341332 7.878814 23 C 9.229324 7.676556 7.630754 7.540170 7.927111 24 C 8.337997 6.830273 6.598522 6.595057 6.865471 25 C 7.362468 5.630400 5.342194 5.233177 5.556324 26 C 3.298436 2.513575 1.523527 2.534456 2.996355 27 C 3.698473 3.578583 2.531648 3.620543 3.664091 28 C 4.368069 4.719046 3.806485 4.768241 4.659184 29 C 4.692147 5.078044 4.349579 5.121794 5.098816 30 C 4.377411 4.391279 3.848008 4.420007 4.640092 31 C 3.687245 3.108497 2.562035 3.122626 3.617304 32 H 3.127963 4.450962 5.212199 6.617682 7.616828 33 H 1.081243 2.861084 3.568710 4.865854 5.897369 34 H 4.335558 2.645419 1.922152 2.490589 3.086358 35 H 4.918212 2.741262 2.168083 1.093866 2.154941 36 H 8.121775 5.739929 5.873581 4.948500 5.670592 37 H 8.604345 6.557581 6.819634 6.309621 7.042771 38 H 10.074169 8.348311 8.558669 8.273503 8.858489 39 H 8.582997 7.287388 6.940371 7.071514 7.207816 40 H 6.806553 5.139113 4.622474 4.606713 4.783122 41 H 3.970097 3.816285 2.721735 3.860954 3.815912 42 H 5.524746 6.125768 5.433381 6.173122 6.063919 43 H 5.035301 5.072338 4.697070 5.094413 5.353376 44 H 2.733547 1.091619 2.187423 2.819834 4.228799 45 H 3.303251 1.091623 2.176917 2.727271 4.170432 46 H 6.043593 4.214329 2.777255 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861848 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736330 6.608997 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299058 6.765070 27 C 4.871048 7.235785 6.555914 10.538428 7.375726 28 C 6.125460 8.527670 7.908388 11.874844 8.755641 29 C 6.573442 8.982841 8.551299 12.920851 9.549412 30 C 5.867104 8.209148 7.960237 12.736006 9.093681 31 C 4.524967 6.847023 6.606917 11.493041 7.764079 32 H 6.734771 7.891989 7.003026 8.833094 7.088854 33 H 5.726388 7.627588 7.211632 11.268032 8.068067 34 H 2.449426 4.198629 3.183609 7.107948 3.791407 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214034 6.603483 2.937943 37 H 4.826436 2.740049 2.728140 4.582628 2.161682 38 H 6.864452 5.069374 4.647674 2.671689 3.407078 39 H 6.181867 5.880751 4.631888 2.674063 3.406856 40 H 3.775246 4.030583 2.683480 4.593670 2.150349 41 H 4.889203 7.135494 6.279336 9.776356 6.912617 42 H 7.638203 10.049922 9.628217 13.939485 10.620300 43 H 6.511045 8.766978 8.659812 13.627686 9.867903 44 H 3.387546 5.142999 5.010734 9.886217 6.130921 45 H 2.546515 3.913554 3.528517 8.130968 4.476555 46 H 2.764270 4.797626 4.187029 8.566506 5.081468 47 H 2.690369 4.481647 4.391715 9.422105 5.575193 48 H 3.434142 5.704556 5.400856 10.235443 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037205 9.080040 9.037088 7.928989 6.716772 27 C 8.706944 9.616765 9.374749 8.153623 7.066775 28 C 10.089806 11.000315 10.734780 9.492250 8.429275 29 C 10.846831 11.857037 11.718218 10.530623 9.386357 30 C 10.325527 11.435306 11.459015 10.365942 9.133239 31 C 8.970759 10.103966 10.188219 9.146928 7.882907 32 H 7.861705 8.307932 8.037810 7.274649 6.769268 33 H 9.091087 10.051045 10.100880 9.189893 8.135251 34 H 5.119817 6.011378 5.855901 4.737748 3.548407 35 H 6.800499 8.070176 8.399377 7.541777 6.166720 36 H 2.929322 4.249267 5.271649 5.283887 4.287882 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056703 8.683349 7.410359 6.424814 42 H 11.924507 12.923848 12.756465 11.548470 10.425907 43 H 11.052962 12.214984 12.322075 11.275193 10.009893 44 H 7.096837 8.254938 8.566852 7.787664 6.550985 45 H 5.418766 6.521209 6.821029 6.100110 4.907641 46 H 6.437411 7.422764 7.300711 6.143287 4.914357 47 H 6.772036 7.925776 8.079166 7.113900 5.803899 48 H 7.827755 8.929295 8.928935 7.816083 6.534911 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647178 5.636785 6.471238 7.242240 7.251080 33 H 3.123117 3.608509 4.018181 4.037143 3.598054 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048804 4.095582 36 H 7.295102 8.311704 9.598269 10.022407 9.203765 37 H 8.338165 9.148747 10.518058 11.160992 10.515343 38 H 10.058886 10.640903 12.026467 12.853646 12.385872 39 H 8.153827 8.194070 9.479246 10.610498 10.587455 40 H 5.895945 6.129929 7.470307 8.476726 8.315548 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730382 3.975652 4.912018 4.967098 4.035612 45 H 3.459161 4.487456 5.711461 6.131595 5.426069 46 H 3.320664 3.653178 4.737601 5.443685 5.226050 47 H 4.006116 4.725825 5.640503 5.962568 5.409027 48 H 2.663568 3.188117 3.927910 4.238672 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504135 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956633 4.914251 0.000000 35 H 2.824332 7.117141 4.793898 3.491832 0.000000 36 H 7.844000 8.692585 8.555293 5.240098 5.202169 37 H 9.137848 8.320781 9.275891 5.648707 6.813202 38 H 11.038828 9.063668 10.896904 7.035358 8.940031 39 H 9.445064 7.327904 9.457148 5.023254 8.080641 40 H 7.124051 6.406769 7.537815 2.760502 5.623178 41 H 3.368442 5.282071 4.153997 3.166231 4.518356 42 H 3.389593 8.028298 4.804137 6.929047 6.056311 43 H 2.135144 8.044004 4.123766 6.554277 4.566894 44 H 2.794779 5.150980 2.700681 3.634142 2.571257 45 H 4.099363 4.583058 3.797430 2.546992 3.019479 46 H 4.247892 7.381621 6.215959 2.660781 3.061639 47 H 4.429022 8.571900 6.826821 3.898461 2.516647 48 H 3.068112 7.874322 5.718281 3.755431 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298453 4.957222 4.301647 0.000000 40 H 4.759006 4.297640 4.956935 2.475006 0.000000 41 H 8.212491 8.814377 10.102513 7.348787 5.443121 42 H 11.085496 12.244290 13.925650 11.587197 9.496241 43 H 9.711944 11.159174 13.134117 11.549291 9.234269 44 H 6.034562 7.108856 9.064548 8.301813 6.104208 45 H 4.819488 5.519718 7.341609 6.672108 4.591788 46 H 5.809224 6.874065 8.448862 6.369890 4.033713 47 H 5.372349 6.959554 8.856142 7.532469 5.145928 48 H 6.701117 8.107871 9.919503 8.081762 5.695847 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460743 5.966560 4.515002 0.000000 45 H 4.563335 7.190333 6.075227 1.773787 0.000000 46 H 3.492228 6.400055 6.061619 4.762850 4.396052 47 H 4.894156 6.877870 5.989448 4.917820 4.818023 48 H 3.550418 5.136701 4.551170 4.417392 4.731646 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310902 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150540530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000026 0.000013 -0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1718 1449. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000001009 -0.000000717 2 9 0.000000014 -0.000000169 -0.000000057 3 9 0.000000816 0.000001395 0.000000604 4 8 0.000000260 0.000000441 0.000000090 5 7 -0.000000664 -0.000000163 0.000000773 6 7 -0.000000874 0.000000671 0.000000670 7 7 -0.000000541 0.000000503 0.000001268 8 7 0.000000188 -0.000000380 -0.000000343 9 7 -0.000000291 -0.000000174 0.000000013 10 6 -0.000000700 0.000000776 0.000000994 11 6 -0.000000683 0.000000648 0.000000821 12 6 -0.000000348 0.000000113 0.000000121 13 6 0.000000201 -0.000000182 0.000000017 14 6 0.000000290 -0.000000267 -0.000000390 15 6 0.000000703 -0.000000061 -0.000000566 16 6 -0.000000167 -0.000000474 -0.000000451 17 6 -0.000000266 -0.000001097 -0.000000699 18 6 -0.000000103 -0.000000600 -0.000000468 19 6 -0.000000255 -0.000000220 -0.000000111 20 6 -0.000000106 -0.000000562 -0.000000471 21 6 -0.000000401 -0.000000885 -0.000000323 22 6 -0.000000507 -0.000000729 -0.000000349 23 6 -0.000000097 -0.000000426 -0.000000168 24 6 0.000000099 -0.000000094 0.000000012 25 6 0.000000021 -0.000000097 -0.000000228 26 6 0.000000150 0.000000385 0.000000075 27 6 0.000000512 0.000000760 0.000000304 28 6 0.000000835 0.000000940 0.000000266 29 6 0.000000587 0.000000848 0.000000339 30 6 0.000000347 0.000000463 0.000000169 31 6 0.000000191 0.000000168 0.000000051 32 1 -0.000001011 0.000000781 0.000001236 33 1 -0.000000670 0.000000481 0.000000660 34 1 0.000000090 0.000000166 0.000000101 35 1 0.000000186 -0.000000357 -0.000000465 36 1 -0.000000405 -0.000001279 -0.000000884 37 1 -0.000000597 -0.000001161 -0.000000548 38 1 -0.000000651 -0.000000967 -0.000000390 39 1 0.000000233 0.000000237 0.000000007 40 1 0.000000328 0.000000028 -0.000000158 41 1 0.000000554 0.000000880 0.000000375 42 1 0.000000745 0.000001044 0.000000366 43 1 0.000000310 0.000000326 0.000000056 44 1 -0.000000564 -0.000000180 0.000000155 45 1 -0.000000495 -0.000000343 0.000000078 46 1 0.000000897 0.000000096 -0.000000470 47 1 0.000000888 -0.000000353 -0.000000845 48 1 0.000000888 0.000000075 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000552 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 0.000000062 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 31 DE= 3.59D-11 DEPred=-3.05D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00280 0.00323 0.00358 0.00764 Eigenvalues --- 0.00937 0.01032 0.01272 0.01502 0.01630 Eigenvalues --- 0.01803 0.01881 0.02031 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02184 0.02190 Eigenvalues --- 0.02197 0.02212 0.02218 0.02223 0.02237 Eigenvalues --- 0.02244 0.02259 0.02266 0.02272 0.02384 Eigenvalues --- 0.02391 0.02474 0.02543 0.03152 0.04365 Eigenvalues --- 0.04708 0.04846 0.05204 0.05387 0.05562 Eigenvalues --- 0.05628 0.05960 0.06507 0.06816 0.07386 Eigenvalues --- 0.07502 0.08354 0.08860 0.09595 0.12748 Eigenvalues --- 0.14842 0.15506 0.15793 0.15847 0.15926 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16011 0.16080 0.16131 0.16650 0.18552 Eigenvalues --- 0.19133 0.19661 0.20783 0.21549 0.21961 Eigenvalues --- 0.22161 0.22921 0.22957 0.23461 0.23699 Eigenvalues --- 0.23926 0.24312 0.24603 0.24875 0.24976 Eigenvalues --- 0.25015 0.25108 0.25200 0.25851 0.26672 Eigenvalues --- 0.27943 0.29178 0.30181 0.30278 0.31101 Eigenvalues --- 0.32690 0.33552 0.33710 0.34444 0.34511 Eigenvalues --- 0.34579 0.34686 0.34796 0.35109 0.35330 Eigenvalues --- 0.35419 0.35462 0.35476 0.35483 0.35511 Eigenvalues --- 0.35734 0.35919 0.35967 0.36184 0.36261 Eigenvalues --- 0.39268 0.39657 0.41055 0.41739 0.42391 Eigenvalues --- 0.42927 0.44351 0.45078 0.45561 0.46706 Eigenvalues --- 0.46807 0.47008 0.47613 0.47645 0.47912 Eigenvalues --- 0.48142 0.48659 0.49854 0.50822 0.52389 Eigenvalues --- 0.53331 0.54434 0.54749 0.56245 0.59417 Eigenvalues --- 0.63260 0.66221 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.45870381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46396 0.53604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -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 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.865148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803559 2.800267 3 9 0 2.367686 9.393044 -0.053800 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115171 11.191254 5.098502 6 7 0 2.098573 10.919094 5.979707 7 7 0 2.727756 12.578488 4.577371 8 7 0 -0.485002 7.382057 6.489159 9 7 0 3.758848 4.215553 11.981487 10 6 0 3.039447 11.775696 5.626269 11 6 0 1.508604 12.177249 4.271048 12 6 0 -0.112512 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372092 15 6 0 -1.353000 7.109451 3.452107 16 6 0 -1.469537 7.890083 5.802523 17 6 0 -2.182036 7.279766 8.045877 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977920 4.697878 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112218 6.373141 10.060942 22 6 0 0.817156 5.799515 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268008 5.364670 9.017976 25 6 0 1.329346 5.937614 8.174891 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282522 9.740932 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984009 11.826393 6.150788 33 1 0 0.881828 12.566882 3.480842 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964077 4.134458 36 1 0 -2.732091 7.071783 8.952309 37 1 0 -1.024526 6.785510 10.479746 38 1 0 0.627219 5.750527 11.978821 39 1 0 3.196434 4.971467 8.617813 40 1 0 1.520089 5.990598 7.108877 41 1 0 1.954791 8.699937 2.408056 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602561 11.481863 0.373420 44 1 0 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6.321453 9.527365 4.987029 5.904095 18 C 2.541439 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272711 7.996028 9.149153 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716328 10.843327 6.088782 7.024707 22 C 6.071533 9.943520 11.643310 6.976336 7.934518 23 C 6.761467 10.213689 11.229752 6.781303 7.979719 24 C 6.292358 9.306080 9.926472 5.622813 7.116206 25 C 4.977434 7.985133 8.984959 4.484012 6.091861 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591026 1.354064 4.064782 3.681010 3.695383 32 H 7.961163 6.948731 6.857886 4.775334 3.121048 33 H 6.793469 3.460631 4.977420 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051085 6.828125 37 H 4.422072 8.723773 11.369341 6.589996 7.276447 38 H 6.770049 10.806069 12.691773 7.998587 8.785123 39 H 7.118074 9.748719 9.769034 5.809877 7.443316 40 H 4.919145 7.364784 7.974898 3.631086 5.590384 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458655 44 H 4.156934 2.309379 6.129584 3.357636 2.073868 45 H 3.483357 3.833426 6.766255 2.730057 2.039104 46 H 4.209356 4.649951 5.476544 2.608508 5.161663 47 H 3.466506 4.391131 6.573763 3.933045 5.952802 48 H 4.608317 3.474440 4.879195 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149609 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902630 0.000000 11 C 2.202392 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299055 4.401204 2.971500 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915863 3.170398 10.356445 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954828 17 C 5.986433 8.013304 2.305159 7.757095 7.302860 18 C 5.199797 7.333552 1.377326 6.859996 6.501428 19 C 8.212908 10.341302 6.483990 1.162038 9.051964 20 C 5.586513 7.825187 2.460863 5.391117 6.800054 21 C 6.496904 8.754503 3.730216 4.829993 7.667262 22 C 7.223557 9.472728 4.874597 3.508028 8.282053 23 C 7.153953 9.352113 5.086559 2.591445 8.114441 24 C 6.333358 8.483485 4.247803 3.510765 7.293836 25 C 5.497789 7.681074 2.867048 4.833027 6.595689 26 C 4.046126 4.374285 4.428893 11.355114 4.672010 27 C 4.424971 4.466750 5.189292 11.529597 4.794661 28 C 5.516535 5.054139 6.538651 12.845461 5.653717 29 C 6.208653 5.531386 7.209826 13.931131 6.336006 30 C 5.945524 5.452615 6.688143 13.797031 6.243175 31 C 4.932883 4.895907 5.361836 12.574544 5.461991 32 H 2.099364 2.149293 6.311789 9.590236 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201826 4.964696 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903584 3.348550 7.711437 8.154752 37 H 6.862260 9.081643 4.070840 5.633877 8.060649 38 H 8.054088 10.286630 5.833979 3.487585 9.081652 39 H 6.598422 8.626216 4.888259 3.493139 7.434481 40 H 5.089179 7.160117 2.518054 5.648465 6.162299 41 H 4.207377 4.510717 4.934045 10.724500 4.581885 42 H 7.157951 6.259520 8.283498 14.934049 7.164458 43 H 6.741331 6.134121 7.447121 14.706841 7.016195 44 H 3.253881 3.964113 4.089456 10.979831 4.115340 45 H 2.503606 4.182481 2.757607 9.222771 3.736342 46 H 5.620919 6.929865 2.987799 9.629766 6.638846 47 H 6.624317 7.908858 3.466988 10.530740 7.727014 48 H 6.082189 6.931858 4.177762 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347423 8.967275 8.931531 8.917520 9.256029 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356890 6.405041 6.528728 6.143630 6.764495 22 C 9.233419 7.485467 7.595818 7.341336 7.878814 23 C 9.229298 7.676554 7.630752 7.540171 7.927117 24 C 8.337941 6.830251 6.598507 6.595055 6.865483 25 C 7.362416 5.630377 5.342178 5.233174 5.556336 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897358 34 H 4.335539 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121791 5.739944 5.873586 4.948500 5.670585 37 H 8.604391 6.557623 6.819657 6.309628 7.042765 38 H 10.074193 8.348340 8.558684 8.273508 8.858486 39 H 8.582915 7.287351 6.940347 7.071509 7.207831 40 H 6.806472 5.139070 4.622444 4.606708 4.783141 41 H 3.970078 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493037 7.764080 32 H 6.734760 7.891976 7.003004 8.833037 7.088820 33 H 5.726392 7.627608 7.211635 11.268006 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867904 44 H 3.387558 5.143022 5.010748 9.886218 6.130931 45 H 2.546515 3.913567 3.528525 8.130969 4.476560 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690367 4.481635 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080049 9.037085 7.928975 6.716757 27 C 8.706953 9.616772 9.374744 8.153606 7.066759 28 C 10.089815 11.000322 10.734776 9.492234 8.429259 29 C 10.846841 11.857044 11.718214 10.530608 9.386342 30 C 10.325538 11.435314 11.459012 10.365928 9.133226 31 C 8.970771 10.103975 10.188216 9.146915 7.882894 32 H 7.861700 8.307917 8.037758 7.274565 6.769191 33 H 9.091109 10.051057 10.100859 9.189843 8.135205 34 H 5.119825 6.011384 5.855898 4.737732 3.548388 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683343 7.410341 6.424795 42 H 11.924516 12.923855 12.756461 11.548455 10.425892 43 H 11.052974 12.214993 12.322073 11.275180 10.009881 44 H 7.096867 8.254961 8.566855 7.787648 6.550969 45 H 5.418793 6.521230 6.821031 6.100093 4.907620 46 H 6.437412 7.422768 7.300721 6.143304 4.914373 47 H 6.772027 7.925770 8.079171 7.113916 5.803916 48 H 7.827755 8.929297 8.928943 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471271 7.242274 7.251108 33 H 3.123101 3.608478 4.018152 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338187 9.148767 10.518078 11.161013 10.515366 38 H 10.058900 10.640916 12.026480 12.853660 12.385887 39 H 8.153802 8.194043 9.479220 10.610472 10.587431 40 H 5.895917 6.129899 7.470279 8.476700 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692573 8.555318 5.240098 5.202169 37 H 9.137871 8.320805 9.275942 5.648724 6.813210 38 H 11.038843 9.063672 10.896934 7.035369 8.940036 39 H 9.445041 7.327789 9.457071 5.023230 8.080634 40 H 7.124026 6.406664 7.537740 2.760464 5.623172 41 H 3.368442 5.282093 4.153960 3.166231 4.518356 42 H 3.389593 8.028336 4.804121 6.929047 6.056312 43 H 2.135144 8.044032 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019470 46 H 4.247885 7.381621 6.215939 2.660787 3.061638 47 H 4.429021 8.571898 6.826817 3.898463 2.516649 48 H 3.068106 7.874333 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814394 10.102525 7.348758 5.443088 42 H 11.085498 12.244311 13.925664 11.587172 9.496215 43 H 9.711950 11.159197 13.134133 11.549269 9.234246 44 H 6.034588 7.108905 9.064582 8.301783 6.104173 45 H 4.819503 5.519764 7.341641 6.672077 4.591748 46 H 5.809219 6.874061 8.448862 6.369912 4.033739 47 H 5.372336 6.959535 8.856130 7.532493 5.145958 48 H 6.701110 8.107868 9.919503 8.081778 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136696 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152960914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000099 -0.000000993 -0.000000773 2 9 -0.000000010 -0.000000168 -0.000000107 3 9 0.000000904 0.000001371 0.000000556 4 8 0.000000238 0.000000360 0.000000133 5 7 -0.000000563 0.000000386 0.000000444 6 7 -0.000000647 0.000000287 0.000000830 7 7 -0.000001021 0.000000716 0.000001034 8 7 0.000000091 -0.000000394 -0.000000280 9 7 -0.000000246 -0.000000199 0.000000035 10 6 -0.000000772 0.000000606 0.000001121 11 6 -0.000000621 0.000000535 0.000000791 12 6 -0.000000450 -0.000000108 0.000000180 13 6 0.000000094 0.000000085 0.000000033 14 6 0.000000283 -0.000000240 -0.000000371 15 6 0.000000755 -0.000000098 -0.000000564 16 6 0.000000013 -0.000000479 -0.000000506 17 6 -0.000000162 -0.000001034 -0.000000721 18 6 -0.000000092 -0.000000677 -0.000000440 19 6 -0.000000207 -0.000000272 -0.000000035 20 6 -0.000000142 -0.000000548 -0.000000407 21 6 -0.000000396 -0.000000821 -0.000000465 22 6 -0.000000463 -0.000000715 -0.000000314 23 6 -0.000000223 -0.000000351 -0.000000201 24 6 0.000000042 -0.000000085 -0.000000149 25 6 0.000000052 -0.000000180 -0.000000173 26 6 0.000000254 0.000000368 0.000000129 27 6 0.000000540 0.000000757 0.000000277 28 6 0.000000666 0.000000996 0.000000376 29 6 0.000000607 0.000000841 0.000000315 30 6 0.000000381 0.000000447 0.000000134 31 6 0.000000194 0.000000227 0.000000039 32 1 -0.000000921 0.000000792 0.000001282 33 1 -0.000000554 0.000000418 0.000000817 34 1 0.000000144 0.000000168 0.000000052 35 1 0.000000158 -0.000000413 -0.000000451 36 1 -0.000000358 -0.000001301 -0.000000850 37 1 -0.000000588 -0.000001113 -0.000000543 38 1 -0.000000631 -0.000000945 -0.000000366 39 1 0.000000232 0.000000194 0.000000026 40 1 0.000000289 0.000000019 -0.000000155 41 1 0.000000576 0.000000881 0.000000359 42 1 0.000000736 0.000001036 0.000000393 43 1 0.000000309 0.000000317 0.000000075 44 1 -0.000000501 -0.000000209 0.000000139 45 1 -0.000000524 -0.000000268 0.000000138 46 1 0.000000871 0.000000089 -0.000000481 47 1 0.000000869 -0.000000350 -0.000000841 48 1 0.000000895 0.000000066 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000545 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 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 32 DE= -4.41D-11 DEPred=-2.87D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00271 0.00314 0.00367 0.00771 Eigenvalues --- 0.00940 0.01005 0.01339 0.01478 0.01631 Eigenvalues --- 0.01803 0.01881 0.02032 0.02071 0.02078 Eigenvalues --- 0.02139 0.02149 0.02177 0.02184 0.02191 Eigenvalues --- 0.02196 0.02212 0.02218 0.02226 0.02237 Eigenvalues --- 0.02244 0.02259 0.02267 0.02272 0.02352 Eigenvalues --- 0.02391 0.02484 0.02544 0.03159 0.04456 Eigenvalues --- 0.04722 0.04879 0.05178 0.05342 0.05558 Eigenvalues --- 0.05628 0.05918 0.06503 0.06836 0.07242 Eigenvalues --- 0.07429 0.08346 0.08875 0.09609 0.12732 Eigenvalues --- 0.14638 0.15405 0.15830 0.15866 0.15926 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16013 0.16083 0.16132 0.16689 0.18441 Eigenvalues --- 0.19169 0.19633 0.20874 0.21804 0.21867 Eigenvalues --- 0.22135 0.22812 0.22942 0.23462 0.23679 Eigenvalues --- 0.23926 0.24366 0.24582 0.24879 0.24979 Eigenvalues --- 0.25034 0.25132 0.25223 0.25849 0.26800 Eigenvalues --- 0.27996 0.29161 0.29994 0.30392 0.31040 Eigenvalues --- 0.32802 0.33644 0.33816 0.34440 0.34512 Eigenvalues --- 0.34594 0.34693 0.34797 0.35044 0.35331 Eigenvalues --- 0.35419 0.35462 0.35469 0.35486 0.35508 Eigenvalues --- 0.35729 0.35901 0.35966 0.36200 0.36290 Eigenvalues --- 0.39274 0.39626 0.41222 0.41764 0.42408 Eigenvalues --- 0.43037 0.44454 0.45324 0.45555 0.46693 Eigenvalues --- 0.46799 0.47016 0.47354 0.47639 0.47799 Eigenvalues --- 0.48121 0.48587 0.49991 0.50546 0.52461 Eigenvalues --- 0.53393 0.54399 0.54607 0.56143 0.59476 Eigenvalues --- 0.63320 0.66241 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.31314752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36261442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 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0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-5.725436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961943 7.973214 6.686266 2 9 0 -2.017048 10.803553 2.800267 3 9 0 2.367694 9.393056 -0.053795 4 8 0 1.083269 8.432203 4.456985 5 7 0 1.115164 11.191259 5.098501 6 7 0 2.098574 10.919099 5.979696 7 7 0 2.727733 12.578511 4.577371 8 7 0 -0.485000 7.382050 6.489157 9 7 0 3.758839 4.215536 11.981487 10 6 0 3.039438 11.775712 5.626260 11 6 0 1.508583 12.177265 4.271053 12 6 0 -0.112515 10.433350 5.107235 13 6 0 -0.056898 9.194240 4.173445 14 6 0 -1.349249 8.335509 4.372089 15 6 0 -1.352990 7.109444 3.452107 16 6 0 -1.469533 7.890079 5.802521 17 6 0 -2.182031 7.279776 8.045880 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977913 4.697864 11.268854 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112204 6.373169 10.060946 22 6 0 0.817167 5.799539 10.912018 23 6 0 2.015254 5.289610 10.393450 24 6 0 2.267990 5.364631 9.017972 25 6 0 1.329332 5.937579 8.174887 26 6 0 0.057234 9.651101 2.724519 27 6 0 1.174580 9.305670 1.964309 28 6 0 1.282528 9.740939 0.652595 29 6 0 0.310029 10.521393 0.047568 30 6 0 -0.809288 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984004 11.826412 6.150772 33 1 0 0.881797 12.566900 3.480856 34 1 0 0.929528 8.011447 5.323502 35 1 0 -2.212376 8.964068 4.134453 36 1 0 -2.732085 7.071798 8.952314 37 1 0 -1.024499 6.785565 10.479752 38 1 0 0.627241 5.750574 11.978828 39 1 0 3.196404 4.971402 8.617806 40 1 0 1.520063 5.990541 7.108870 41 1 0 1.954798 8.699944 2.408058 42 1 0 0.430110 10.843375 -0.980660 43 1 0 -1.602560 11.481860 0.373421 44 1 0 -0.937604 11.088643 4.821839 45 1 0 -0.264822 10.108354 6.138167 46 1 0 -0.464699 6.500482 3.634453 47 1 0 -2.240769 6.497978 3.633344 48 1 0 -1.355292 7.415902 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899453 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431354 3.904222 5.598975 2.832834 0.000000 6 N 5.897992 5.201968 6.229306 3.087741 1.348211 7 N 7.617652 5.368569 5.632447 4.462132 2.190074 8 N 2.554129 5.259445 7.415675 2.773448 4.359417 9 N 9.344967 12.690849 13.175357 9.030897 10.150135 10 C 7.183257 5.873618 6.196072 4.046338 2.079170 11 C 6.594915 4.059602 5.214807 3.773718 1.345978 12 C 4.082260 3.014365 5.819783 2.420188 1.442809 13 C 4.030441 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841395 15 C 3.714111 3.809503 5.599082 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936183 4.251364 17 C 1.713962 6.321446 9.527365 4.987027 5.904086 18 C 2.541439 6.340806 8.784345 4.085921 5.319630 19 C 8.185958 11.573506 12.272717 7.996032 9.149168 20 C 3.980823 7.627108 9.487873 4.765584 6.028477 21 C 4.697831 8.716318 10.843321 6.088774 7.024691 22 C 6.071533 9.943513 11.643305 6.976331 7.934509 23 C 6.761466 10.213690 11.229756 6.781306 7.979731 24 C 6.292357 9.306089 9.926486 5.622826 7.116240 25 C 4.977432 7.985142 8.984972 4.484026 6.091894 26 C 5.256060 2.374137 3.622685 2.353699 3.021108 27 C 6.417409 3.623392 2.346040 2.642861 3.658160 28 C 7.585880 4.077848 1.340745 4.028136 4.679478 29 C 7.827601 3.615557 2.348916 4.940199 5.158380 30 C 6.911241 2.342795 3.606130 4.791650 4.725788 31 C 5.591020 1.354064 4.064782 3.681010 3.695379 32 H 7.961160 6.948724 6.857867 4.775336 3.121048 33 H 6.793449 3.460621 4.977443 4.253133 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193164 35 H 2.838202 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230834 10.606884 6.051084 6.828115 37 H 4.422073 8.723754 11.369328 6.589980 7.276412 38 H 6.770050 10.806056 12.691764 7.998576 8.785102 39 H 7.118072 9.748735 9.769056 5.809899 7.443366 40 H 4.919142 7.364802 7.974921 3.631116 5.590438 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861467 4.503951 2.591667 5.984007 6.127521 43 H 7.349186 2.553719 4.506499 5.761040 5.458649 44 H 4.156915 2.309379 6.129586 3.357636 2.073868 45 H 3.483345 3.833428 6.766254 2.730056 2.039105 46 H 4.209362 4.649954 5.476551 2.608507 5.161665 47 H 3.466518 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474445 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409662 6.401546 0.000000 9 N 9.149631 11.217106 7.629068 0.000000 10 C 1.320579 1.357135 5.698291 9.902662 0.000000 11 C 2.202393 1.319529 5.646985 11.309447 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299052 4.401207 2.971502 10.015631 4.285086 14 C 4.598567 5.887868 2.477496 10.048367 5.715638 15 C 5.728479 6.915868 3.170394 10.356439 6.767158 16 C 4.683774 6.410884 1.303407 8.889194 5.954833 17 C 5.986432 8.013297 2.305159 7.757094 7.302858 18 C 5.199803 7.333557 1.377326 6.859996 6.501436 19 C 8.212929 10.341331 6.483990 1.162038 9.051993 20 C 5.586524 7.825199 2.460863 5.391117 6.800069 21 C 6.496893 8.754491 3.730214 4.829993 7.667252 22 C 7.223552 9.472723 4.874595 3.508028 8.282051 23 C 7.153972 9.352138 5.086559 2.591445 8.114467 24 C 6.333399 8.483536 4.247804 3.510765 7.293888 25 C 5.497830 7.681121 2.867051 4.833027 6.595737 26 C 4.046117 4.374284 4.428895 11.355118 4.672003 27 C 4.424958 4.466752 5.189294 11.529602 4.794652 28 C 5.516521 5.054138 6.538652 12.845467 5.653705 29 C 6.208640 5.531379 7.209828 13.931136 6.335992 30 C 5.945513 5.452606 6.688144 13.797035 6.243163 31 C 4.932875 4.895899 5.361837 12.574548 5.461982 32 H 2.099364 2.149293 6.311803 9.590275 1.081614 33 H 3.231099 2.147082 6.148226 12.259013 3.143907 34 H 3.201828 4.964709 1.937984 8.169621 4.325861 35 H 5.080488 6.137186 3.321331 10.944401 6.141040 36 H 6.853718 8.903574 3.348550 7.711434 8.154748 37 H 6.862230 9.081606 4.070836 5.633878 8.060617 38 H 8.054071 10.286610 5.833976 3.487586 9.081635 39 H 6.598481 8.626290 4.888262 3.493139 7.434556 40 H 5.089243 7.160189 2.518059 5.648465 6.162372 41 H 4.207365 4.510724 4.934048 10.724506 4.581879 42 H 7.157937 6.259512 8.283499 14.934054 7.164442 43 H 6.741321 6.134108 7.447121 14.706844 7.016182 44 H 3.253883 3.964110 4.089454 10.979834 4.115340 45 H 2.503610 4.182481 2.757609 9.222774 3.736344 46 H 5.620917 6.929874 2.987794 9.629758 6.638849 47 H 6.624317 7.908861 3.466984 10.530733 7.727016 48 H 6.082184 6.931860 4.177758 11.319913 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370267 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503001 2.479399 17 C 7.201066 4.781586 4.814261 3.912139 4.671089 18 C 6.654104 4.379648 4.269152 3.668531 4.344413 19 C 10.347444 8.967279 8.931534 8.917520 9.256024 20 C 7.363538 5.360686 5.283152 4.931260 5.474570 21 C 8.356874 6.405024 6.528718 6.143627 6.764496 22 C 9.233410 7.485454 7.595811 7.341333 7.878814 23 C 9.229315 7.676557 7.630754 7.540171 7.927113 24 C 8.337981 6.830270 6.598519 6.595057 6.865474 25 C 7.362454 5.630396 5.342191 5.233176 5.556327 26 C 3.298437 2.513575 1.523527 2.534455 2.996354 27 C 3.698471 3.578583 2.531648 3.620543 3.664091 28 C 4.368069 4.719046 3.806485 4.768241 4.659183 29 C 4.692150 5.078043 4.349579 5.121794 5.098815 30 C 4.377417 4.391278 3.848008 4.420006 4.640090 31 C 3.687250 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212202 6.617681 7.616829 33 H 1.081243 2.861084 3.568707 4.865854 5.897366 34 H 4.335550 2.645419 1.922152 2.490588 3.086360 35 H 4.918214 2.741260 2.168083 1.093866 2.154942 36 H 8.121777 5.739931 5.873582 4.948500 5.670591 37 H 8.604352 6.557591 6.819639 6.309623 7.042770 38 H 10.074171 8.348318 8.558673 8.273504 8.858488 39 H 8.582976 7.287382 6.940366 7.071513 7.207819 40 H 6.806533 5.139106 4.622468 4.606713 4.783126 41 H 3.970091 3.816285 2.721735 3.860953 3.815913 42 H 5.524749 6.125767 5.433381 6.173122 6.063918 43 H 5.035309 5.072337 4.697070 5.094412 5.353374 44 H 2.733549 1.091619 2.187424 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043589 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861848 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299057 6.765070 27 C 4.871048 7.235785 6.555914 10.538427 7.375725 28 C 6.125460 8.527670 7.908388 11.874843 8.755641 29 C 6.573442 8.982841 8.551299 12.920850 9.549412 30 C 5.867104 8.209148 7.960237 12.736005 9.093681 31 C 4.524967 6.847023 6.606917 11.493040 7.764079 32 H 6.734765 7.891978 7.003015 8.833073 7.088838 33 H 5.726390 7.627593 7.211633 11.268023 8.068064 34 H 2.449425 4.198628 3.183608 7.107948 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647674 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889203 7.135493 6.279336 9.776355 6.912616 42 H 7.638203 10.049922 9.628217 13.939483 10.620299 43 H 6.511045 8.766979 8.659812 13.627685 9.867903 44 H 3.387551 5.143006 5.010739 9.886220 6.130926 45 H 2.546513 3.913555 3.528519 8.130971 4.476557 46 H 2.764270 4.797626 4.187031 8.566510 5.081470 47 H 2.690368 4.481644 4.391715 9.422106 5.575193 48 H 3.434142 5.704555 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037088 7.928986 6.716769 27 C 8.706946 9.616767 9.374748 8.153619 7.066772 28 C 10.089808 11.000317 10.734779 9.492247 8.429271 29 C 10.846833 11.857039 11.718218 10.530620 9.386354 30 C 10.325529 11.435308 11.459014 10.365939 9.133237 31 C 8.970762 10.103968 10.188218 9.146925 7.882904 32 H 7.861695 8.307919 8.037790 7.274624 6.769245 33 H 9.091091 10.051046 10.100873 9.189879 8.135239 34 H 5.119818 6.011378 5.855900 4.737745 3.548403 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683347 7.410355 6.424810 42 H 11.924509 12.923849 12.756464 11.548467 10.425904 43 H 11.052965 12.214986 12.322075 11.275191 10.009891 44 H 7.096847 8.254946 8.566855 7.787663 6.550984 45 H 5.418773 6.521215 6.821032 6.100109 4.907639 46 H 6.437412 7.422766 7.300714 6.143291 4.914361 47 H 6.772034 7.925774 8.079166 7.113903 5.803902 48 H 7.827755 8.929296 8.928937 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647186 5.636797 6.471254 7.242256 7.251093 33 H 3.123113 3.608498 4.018171 4.037138 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203766 37 H 8.338170 9.148752 10.518062 11.160997 10.515348 38 H 10.058889 10.640906 12.026470 12.853649 12.385875 39 H 8.153822 8.194064 9.479241 10.610492 10.587450 40 H 5.895940 6.129923 7.470301 8.476720 8.315543 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035608 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320661 3.653176 4.737599 5.443681 5.226047 47 H 4.006115 4.725825 5.640504 5.962568 5.409027 48 H 2.663568 3.188118 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504145 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956628 4.914243 0.000000 35 H 2.824332 7.117140 4.793902 3.491831 0.000000 36 H 7.844000 8.692574 8.555299 5.240097 5.202169 37 H 9.137853 8.320776 9.275902 5.648710 6.813204 38 H 11.038831 9.063658 10.896909 7.035359 8.940032 39 H 9.445059 7.327874 9.457127 5.023250 8.080639 40 H 7.124046 6.406742 7.537796 2.760494 5.623177 41 H 3.368442 5.282082 4.153983 3.166231 4.518356 42 H 3.389593 8.028316 4.804132 6.929047 6.056311 43 H 2.135144 8.044017 4.123772 6.554277 4.566894 44 H 2.794777 5.150980 2.700685 3.634142 2.571257 45 H 4.099361 4.583057 3.797432 2.546993 3.019474 46 H 4.247889 7.381622 6.215953 2.660784 3.061639 47 H 4.429022 8.571899 6.826821 3.898462 2.516648 48 H 3.068110 7.874328 5.718279 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308863 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298455 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814380 10.102516 7.348781 5.443114 42 H 11.085496 12.244295 13.925653 11.587191 9.496236 43 H 9.711945 11.159179 13.134121 11.549286 9.234264 44 H 6.034570 7.108869 9.064558 8.301809 6.104203 45 H 4.819490 5.519728 7.341617 6.672104 4.591782 46 H 5.809224 6.874065 8.448863 6.369896 4.033720 47 H 5.372346 6.959550 8.856139 7.532473 5.145934 48 H 6.701116 8.107871 9.919504 8.081766 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514998 0.000000 45 H 4.563337 7.190332 6.075225 1.773787 0.000000 46 H 3.492226 6.400052 6.061616 4.762851 4.396052 47 H 4.894156 6.877870 5.989448 4.917821 4.818020 48 H 3.550421 5.136700 4.551168 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151113214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2122 320. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000072 -0.000001006 -0.000000735 2 9 -0.000000023 -0.000000160 -0.000000109 3 9 0.000000860 0.000001377 0.000000571 4 8 0.000000194 0.000000396 0.000000137 5 7 -0.000000580 0.000000118 0.000000767 6 7 -0.000000789 0.000000458 0.000000648 7 7 -0.000000698 0.000000780 0.000001147 8 7 0.000000107 -0.000000380 -0.000000319 9 7 -0.000000311 -0.000000145 -0.000000020 10 6 -0.000000903 0.000000590 0.000001062 11 6 -0.000000608 0.000000426 0.000000765 12 6 -0.000000373 0.000000064 0.000000242 13 6 0.000000180 0.000000016 0.000000005 14 6 0.000000263 -0.000000283 -0.000000381 15 6 0.000000758 -0.000000068 -0.000000570 16 6 0.000000019 -0.000000487 -0.000000406 17 6 -0.000000214 -0.000001087 -0.000000677 18 6 -0.000000076 -0.000000593 -0.000000552 19 6 -0.000000021 -0.000000401 0.000000124 20 6 -0.000000147 -0.000000563 -0.000000409 21 6 -0.000000406 -0.000000840 -0.000000427 22 6 -0.000000640 -0.000000673 -0.000000291 23 6 -0.000000228 -0.000000335 -0.000000239 24 6 0.000000101 -0.000000057 -0.000000225 25 6 0.000000001 -0.000000126 -0.000000233 26 6 0.000000258 0.000000363 0.000000113 27 6 0.000000501 0.000000752 0.000000306 28 6 0.000000766 0.000000956 0.000000331 29 6 0.000000597 0.000000851 0.000000318 30 6 0.000000345 0.000000467 0.000000150 31 6 0.000000218 0.000000196 0.000000047 32 1 -0.000000970 0.000000798 0.000001246 33 1 -0.000000627 0.000000465 0.000000684 34 1 0.000000150 0.000000141 0.000000047 35 1 0.000000166 -0.000000406 -0.000000454 36 1 -0.000000388 -0.000001302 -0.000000863 37 1 -0.000000596 -0.000001163 -0.000000545 38 1 -0.000000642 -0.000000987 -0.000000346 39 1 0.000000282 0.000000221 0.000000023 40 1 0.000000324 0.000000047 -0.000000141 41 1 0.000000562 0.000000877 0.000000362 42 1 0.000000739 0.000001040 0.000000369 43 1 0.000000304 0.000000328 0.000000060 44 1 -0.000000520 -0.000000204 0.000000172 45 1 -0.000000504 -0.000000276 0.000000085 46 1 0.000000875 0.000000096 -0.000000474 47 1 0.000000875 -0.000000350 -0.000000841 48 1 0.000000890 0.000000068 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000052 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -2.73D-12 DEPred=-5.73D-12 R= 4.77D-01 Trust test= 4.77D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00269 0.00320 0.00355 0.00765 Eigenvalues --- 0.00934 0.01038 0.01280 0.01524 0.01631 Eigenvalues --- 0.01803 0.01880 0.02032 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02184 0.02190 Eigenvalues --- 0.02199 0.02212 0.02218 0.02224 0.02237 Eigenvalues --- 0.02243 0.02259 0.02267 0.02272 0.02353 Eigenvalues --- 0.02390 0.02478 0.02539 0.03150 0.04392 Eigenvalues --- 0.04706 0.04844 0.05204 0.05395 0.05564 Eigenvalues --- 0.05628 0.05968 0.06498 0.06855 0.07376 Eigenvalues --- 0.07544 0.08351 0.08879 0.09606 0.12747 Eigenvalues --- 0.14802 0.15511 0.15794 0.15860 0.15928 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16014 0.16083 0.16139 0.16662 0.18555 Eigenvalues --- 0.19137 0.19680 0.20772 0.21531 0.21960 Eigenvalues --- 0.22201 0.22895 0.22941 0.23457 0.23696 Eigenvalues --- 0.23929 0.24365 0.24617 0.24892 0.24974 Eigenvalues --- 0.25027 0.25123 0.25223 0.25847 0.26707 Eigenvalues --- 0.28005 0.29182 0.30209 0.30337 0.31081 Eigenvalues --- 0.32775 0.33582 0.33732 0.34446 0.34512 Eigenvalues --- 0.34585 0.34688 0.34797 0.35105 0.35330 Eigenvalues --- 0.35420 0.35462 0.35468 0.35484 0.35509 Eigenvalues --- 0.35741 0.35911 0.35968 0.36179 0.36275 Eigenvalues --- 0.39230 0.39628 0.41358 0.41811 0.42400 Eigenvalues --- 0.43029 0.44425 0.44978 0.45562 0.46681 Eigenvalues --- 0.46831 0.47013 0.47583 0.47654 0.47884 Eigenvalues --- 0.48137 0.48663 0.49883 0.50738 0.52392 Eigenvalues --- 0.53409 0.54410 0.54894 0.56241 0.59461 Eigenvalues --- 0.63335 0.66080 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.31245527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14879508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11783 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D9 3.10748 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 -0.00001 -0.00001 0.04510 D14 -1.58239 -0.00000 0.00000 -0.00003 -0.00003 -1.58243 D15 2.55481 -0.00000 0.00000 -0.00004 -0.00004 2.55477 D16 0.51290 -0.00000 0.00000 -0.00004 -0.00004 0.51286 D17 1.51315 -0.00000 0.00000 -0.00003 -0.00003 1.51312 D18 -0.63283 -0.00000 0.00000 -0.00004 -0.00004 -0.63287 D19 -2.67474 -0.00000 0.00000 -0.00004 -0.00004 -2.67478 D20 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00001 0.00001 -3.12466 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 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0.00000 0.00000 -0.00001 -0.00001 -1.07149 D48 -0.01833 0.00000 0.00000 0.00001 0.00001 -0.01832 D49 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 -0.00000 0.00000 0.00001 0.00001 2.06382 D51 -1.05946 -0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00321 0.00000 0.00000 -0.00000 -0.00000 1.00320 D55 3.09939 0.00000 0.00000 -0.00001 -0.00001 3.09938 D56 -1.09079 0.00000 0.00000 -0.00001 -0.00001 -1.09080 D57 -1.13480 -0.00000 0.00000 -0.00001 -0.00001 -1.13481 D58 0.96138 -0.00000 0.00000 -0.00001 -0.00001 0.96137 D59 3.05438 -0.00000 0.00000 -0.00001 -0.00001 3.05438 D60 3.08245 0.00000 0.00000 -0.00001 -0.00001 3.08244 D61 -1.10456 -0.00000 0.00000 -0.00001 -0.00001 -1.10457 D62 0.98844 0.00000 0.00000 -0.00001 -0.00001 0.98844 D63 2.35965 0.00000 0.00000 0.00003 0.00003 2.35968 D64 -0.80823 0.00000 0.00000 0.00002 0.00002 -0.80821 D65 -1.77584 0.00000 0.00000 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0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.617808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973190 6.686262 2 9 0 -2.017045 10.803570 2.800273 3 9 0 2.367661 9.393019 -0.053816 4 8 0 1.083263 8.432207 4.456984 5 7 0 1.115188 11.191249 5.098502 6 7 0 2.098567 10.919098 5.979733 7 7 0 2.727797 12.578457 4.577377 8 7 0 -0.485001 7.382071 6.489164 9 7 0 3.758857 4.215576 11.981491 10 6 0 3.039457 11.775683 5.626298 11 6 0 1.508648 12.177224 4.271035 12 6 0 -0.112506 10.433363 5.107229 13 6 0 -0.056901 9.194247 4.173445 14 6 0 -1.349257 8.335528 4.372096 15 6 0 -1.353015 7.109465 3.452109 16 6 0 -1.469539 7.890091 5.802526 17 6 0 -2.182042 7.279745 8.045872 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977928 4.697896 11.268855 20 6 0 0.125390 6.445016 8.681239 21 6 0 -0.112239 6.373099 10.060936 22 6 0 0.817136 5.799477 10.912008 23 6 0 2.015264 5.289633 10.393451 24 6 0 2.268035 5.364727 9.017983 25 6 0 1.329370 5.937666 8.174898 26 6 0 0.057225 9.651101 2.724516 27 6 0 1.174562 9.305655 1.964298 28 6 0 1.282505 9.740916 0.652580 29 6 0 0.310008 10.521377 0.047558 30 6 0 -0.809300 10.873657 0.794001 31 6 0 -0.914878 10.437472 2.104077 32 1 0 3.984009 11.826381 6.150837 33 1 0 0.881893 12.566845 3.480807 34 1 0 0.929521 8.011454 5.323502 35 1 0 -2.212379 8.964095 4.134467 36 1 0 -2.732102 7.071751 8.952298 37 1 0 -1.024568 6.785427 10.479736 38 1 0 0.627182 5.750453 11.978810 39 1 0 3.196479 4.971564 8.617825 40 1 0 1.520130 5.990683 7.108889 41 1 0 1.954778 8.699923 2.408045 42 1 0 0.430084 10.843353 -0.980672 43 1 0 -1.602569 11.481863 0.373421 44 1 0 -0.937584 11.088669 4.821829 45 1 0 -0.264821 10.108370 6.138161 46 1 0 -0.464724 6.500499 3.634444 47 1 0 -2.240794 6.498003 3.633354 48 1 0 -1.355328 7.415926 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899471 0.000000 3 F 8.709155 5.418592 0.000000 4 O 4.641568 4.240279 4.787501 0.000000 5 N 5.431388 3.904233 5.598992 2.832822 0.000000 6 N 5.898002 5.201978 6.229370 3.087756 1.348210 7 N 7.617686 5.368598 5.632466 4.462104 2.190074 8 N 2.554128 5.259442 7.415671 2.773444 4.359401 9 N 9.344968 12.690842 13.175355 9.030891 10.150101 10 C 7.183273 5.873639 6.196136 4.046335 2.079169 11 C 6.594961 4.059628 5.214791 3.773683 1.345979 12 C 4.082298 3.014361 5.819789 2.420187 1.442809 13 C 4.030455 2.884040 4.877269 1.400383 2.493500 14 C 2.843843 3.001300 5.875583 2.435920 3.841393 15 C 3.714089 3.809493 5.599068 2.948706 5.046147 16 C 1.736433 4.219200 7.160981 2.936183 4.251365 17 C 1.713962 6.321461 9.527365 4.987033 5.904115 18 C 2.541438 6.340811 8.784344 4.085921 5.319633 19 C 8.185959 11.573500 12.272714 7.996026 9.149137 20 C 3.980822 7.627108 9.487871 4.765583 6.028469 21 C 4.697829 8.716340 10.843341 6.088796 7.024735 22 C 6.071530 9.943529 11.643324 6.976348 7.934538 23 C 6.761467 10.213685 11.229753 6.781301 7.979706 24 C 6.292359 9.306065 9.926460 5.622796 7.116161 25 C 4.977435 7.985118 8.984946 4.483992 6.091816 26 C 5.256070 2.374136 3.622685 2.353700 3.021118 27 C 6.417412 3.623391 2.346040 2.642865 3.658173 28 C 7.585882 4.077849 1.340744 4.028139 4.679496 29 C 7.827604 3.615557 2.348916 4.940202 5.158399 30 C 6.911249 2.342795 3.606130 4.791651 4.725806 31 C 5.591031 1.354064 4.064782 3.681010 3.695393 32 H 7.961166 6.948746 6.857955 4.775341 3.121047 33 H 6.793509 3.460651 4.977373 4.253081 2.136264 34 H 4.123367 4.779629 5.735201 0.975461 3.193149 35 H 2.838206 2.280766 6.221130 3.353830 4.118529 36 H 2.449560 7.230850 10.606883 6.051091 6.828151 37 H 4.422069 8.723797 11.369366 6.590021 7.276504 38 H 6.770046 10.806085 12.691795 7.998605 8.785161 39 H 7.118075 9.748694 9.769010 5.809847 7.443245 40 H 4.919149 7.364758 7.974869 3.631045 5.590306 41 H 6.557861 4.511602 2.590679 2.242624 3.761672 42 H 8.861469 4.503951 2.591667 5.984010 6.127541 43 H 7.349196 2.553720 4.506499 5.761041 5.458668 44 H 4.156969 2.309374 6.129584 3.357636 2.073871 45 H 3.483380 3.833417 6.766260 2.730057 2.039103 46 H 4.209343 4.649943 5.476527 2.608512 5.161659 47 H 3.466482 4.391127 6.573752 3.933048 5.952800 48 H 4.608303 3.474432 4.879186 3.346282 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409637 6.401517 0.000000 9 N 9.149583 11.217030 7.629068 0.000000 10 C 1.320579 1.357135 5.698260 9.902587 0.000000 11 C 2.202393 1.319529 5.646966 11.309395 2.083590 12 C 2.426117 3.598540 3.370294 10.045089 3.464985 13 C 3.299065 4.401202 2.971499 10.015626 4.285094 14 C 4.598568 5.887866 2.477498 10.048369 5.715637 15 C 5.728491 6.915860 3.170405 10.356457 6.767163 16 C 4.683766 6.410881 1.303408 8.889195 5.954824 17 C 5.986438 8.013322 2.305160 7.757095 7.302866 18 C 5.199789 7.333547 1.377325 6.859997 6.501418 19 C 8.212883 10.341262 6.483990 1.162038 9.051923 20 C 5.586499 7.825171 2.460862 5.391117 6.800033 21 C 6.496922 8.754524 3.730219 4.829992 7.667276 22 C 7.223567 9.472737 4.874599 3.508028 8.282057 23 C 7.153931 9.352079 5.086559 2.591445 8.114405 24 C 6.333302 8.483411 4.247800 3.510766 7.293762 25 C 5.497734 7.681006 2.867045 4.833028 6.595620 26 C 4.046150 4.374295 4.428892 11.355114 4.672033 27 C 4.425009 4.466761 5.189291 11.529599 4.794697 28 C 5.516578 5.054160 6.538649 12.845463 5.653762 29 C 6.208690 5.531414 7.209824 13.931132 6.336049 30 C 5.945551 5.452644 6.688140 13.797030 6.243211 31 C 4.932903 4.895928 5.361834 12.574542 5.462016 32 H 2.099364 2.149293 6.311767 9.590182 1.081614 33 H 3.231098 2.147082 6.148210 12.258966 3.143907 34 H 3.201828 4.964677 1.937978 8.169617 4.325845 35 H 5.080483 6.137192 3.321330 10.944400 6.141040 36 H 6.853728 8.903609 3.348551 7.711439 8.154762 37 H 6.862306 9.081701 4.070846 5.633876 8.060696 38 H 8.054116 10.286663 5.833982 3.487585 9.081678 39 H 6.598341 8.626106 4.888255 3.493142 7.434374 40 H 5.089092 7.160012 2.518048 5.648465 6.162195 41 H 4.207418 4.510719 4.934043 10.724502 4.581919 42 H 7.157990 6.259551 8.283496 14.934050 7.164505 43 H 6.741354 6.134153 7.447118 14.706840 7.016229 44 H 3.253876 3.964119 4.089462 10.979832 4.115338 45 H 2.503594 4.182480 2.757606 9.222772 3.736334 46 H 5.620931 6.929855 2.987809 9.629782 6.638851 47 H 6.624321 7.908856 3.466993 10.530749 7.727017 48 H 6.082206 6.931861 4.177769 11.319933 6.979256 11 12 13 14 15 11 C 0.000000 12 C 2.523571 0.000000 13 C 3.370255 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877239 3.914919 2.558623 1.532847 0.000000 16 C 5.440089 2.965335 2.519975 1.503001 2.479399 17 C 7.201103 4.781622 4.814274 3.912139 4.671075 18 C 6.654107 4.379664 4.269157 3.668531 4.344412 19 C 10.347397 8.967274 8.931529 8.917522 9.256039 20 C 7.363525 5.360695 5.283153 4.931261 5.474576 21 C 8.356919 6.405073 6.528744 6.143634 6.764493 22 C 9.233437 7.485492 7.595830 7.341339 7.878815 23 C 9.229277 7.676556 7.630751 7.540172 7.927126 24 C 8.337883 6.830230 6.598492 6.595053 6.865498 25 C 7.362361 5.630354 5.342162 5.233172 5.556351 26 C 3.298431 2.513577 1.523528 2.534453 2.996345 27 C 3.698454 3.578588 2.531649 3.620540 3.664079 28 C 4.368060 4.719050 3.806487 4.768237 4.659169 29 C 4.692156 5.078045 4.349579 5.121789 5.098799 30 C 4.377435 4.391278 3.848008 4.420002 4.640076 31 C 3.687266 3.108496 2.562034 3.122622 3.617290 32 H 3.127963 4.450960 5.212213 6.617681 7.616840 33 H 1.081243 2.861087 3.568683 4.865847 5.897341 34 H 4.335518 2.645419 1.922150 2.490588 3.086368 35 H 4.918220 2.741256 2.168081 1.093866 2.154941 36 H 8.121825 5.739972 5.873596 4.948499 5.670572 37 H 8.604454 6.557677 6.819685 6.309636 7.042757 38 H 10.074233 8.348378 8.558704 8.273513 8.858484 39 H 8.582825 7.287312 6.940320 7.071505 7.207852 40 H 6.806381 5.139022 4.622410 4.606703 4.783165 41 H 3.970061 3.816290 2.721735 3.860949 3.815903 42 H 5.524757 6.125769 5.433381 6.173117 6.063902 43 H 5.035335 5.072336 4.697070 5.094409 5.353360 44 H 2.733565 1.091619 2.187428 2.819844 4.228804 45 H 3.303257 1.091623 2.176916 2.727262 4.170429 46 H 6.043563 4.214330 2.777251 2.166532 1.092312 47 H 6.835094 4.710518 3.511527 2.171883 1.093110 48 H 5.861838 4.238082 2.825265 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716788 1.401857 22 C 5.975480 4.404657 3.772650 2.451498 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761913 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241352 5.754904 10.299053 6.765071 27 C 4.871046 7.235790 6.555915 10.538424 7.375725 28 C 6.125458 8.527673 7.908388 11.874840 8.755640 29 C 6.573440 8.982845 8.551299 12.920845 9.549411 30 C 5.867104 8.209157 7.960239 12.736000 9.093681 31 C 4.524967 6.847034 6.606920 11.493035 7.764080 32 H 6.734752 7.891973 7.002986 8.832985 7.088791 33 H 5.726398 7.627643 7.211644 11.267982 8.068059 34 H 2.449425 4.198633 3.183608 7.107943 3.791405 35 H 2.118424 4.258761 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826446 2.740036 2.728142 4.582627 2.161684 38 H 6.864457 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674065 3.406856 40 H 3.775242 4.030595 2.683483 4.593669 2.150349 41 H 4.889200 7.135494 6.279334 9.776350 6.912614 42 H 7.638200 10.049925 9.628217 13.939480 10.620299 43 H 6.511045 8.766989 8.659815 13.627680 9.867904 44 H 3.387572 5.143056 5.010766 9.886221 6.130943 45 H 2.546519 3.913594 3.528538 8.130971 4.476570 46 H 2.764272 4.797614 4.187034 8.566532 5.081481 47 H 2.690363 4.481616 4.391707 9.422119 5.575193 48 H 3.434141 5.704542 5.400857 10.235464 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037231 9.080061 9.037084 7.928960 6.716742 27 C 8.706969 9.616786 9.374745 8.153593 7.066744 28 C 10.089830 11.000335 10.734776 9.492221 8.429245 29 C 10.846854 11.857057 11.718214 10.530595 9.386328 30 C 10.325551 11.435325 11.459011 10.365914 9.133212 31 C 8.970785 10.103986 10.188215 9.146900 7.882879 32 H 7.861706 8.307912 8.037712 7.274481 6.769114 33 H 9.091143 10.051080 10.100841 9.189788 8.135154 34 H 5.119839 6.011395 5.855897 4.737718 3.548370 35 H 6.800507 8.070182 8.399377 7.541770 6.166712 36 H 2.929313 4.249263 5.271656 5.283901 4.287896 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407005 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261563 9.056722 8.683343 7.410327 6.424780 42 H 11.924530 12.923867 12.756461 11.548442 10.425879 43 H 11.052987 12.215004 12.322072 11.275167 10.009867 44 H 7.096903 8.254990 8.566860 7.787631 6.550952 45 H 5.418828 6.521258 6.821035 6.100073 4.907598 46 H 6.437412 7.422771 7.300733 6.143325 4.914394 47 H 6.772013 7.925761 8.079177 7.113936 5.803936 48 H 7.827756 8.929300 8.928953 7.816111 6.534937 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647225 5.636857 6.471330 7.242329 7.251150 33 H 3.123077 3.608437 4.018112 4.037102 3.598047 34 H 3.194382 3.608221 4.993311 5.875296 5.633124 35 H 2.758812 4.037037 4.994116 5.048800 4.095579 36 H 7.295113 8.311709 9.598272 10.022412 9.203775 37 H 8.338214 9.148794 10.518104 11.161038 10.515390 38 H 10.058920 10.640938 12.026501 12.853680 12.385906 39 H 8.153777 8.194017 9.479195 10.610448 10.587407 40 H 5.895886 6.129867 7.470250 8.476672 8.315497 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164822 43 H 3.410903 3.870301 3.381195 2.164872 1.084472 44 H 2.730379 3.975649 4.912013 4.967089 4.035602 45 H 3.459159 4.487462 5.711465 6.131594 5.426063 46 H 3.320647 3.653157 4.737577 5.443659 5.226028 47 H 4.006109 4.725815 5.640491 5.962555 5.409016 48 H 2.663562 3.188111 3.927900 4.238655 3.852734 31 32 33 34 35 31 C 0.000000 32 H 6.504186 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433066 4.956617 4.914202 0.000000 35 H 2.824329 7.117138 4.793912 3.491829 0.000000 36 H 7.844012 8.692574 8.555363 5.240104 5.202171 37 H 9.137896 8.320843 9.276012 5.648748 6.813218 38 H 11.038862 9.063690 10.896978 7.035386 8.940041 39 H 9.445016 7.327670 9.456984 5.023205 8.080628 40 H 7.123998 6.406554 7.537653 2.760423 5.623165 41 H 3.368442 5.282141 4.153911 3.166233 4.518353 42 H 3.389592 8.028396 4.804097 6.929048 6.056308 43 H 2.135144 8.044071 4.123783 6.554276 4.566891 44 H 2.794772 5.150976 2.700711 3.634145 2.571261 45 H 4.099356 4.583043 3.797444 2.546995 3.019460 46 H 4.247873 7.381631 6.215910 2.660793 3.061638 47 H 4.429014 8.571902 6.826806 3.898466 2.516651 48 H 3.068096 7.874354 5.718249 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308836 0.000000 38 H 4.710668 2.458998 0.000000 39 H 6.298471 4.957222 4.301649 0.000000 40 H 4.759027 4.297641 4.956935 2.475003 0.000000 41 H 8.212493 8.814420 10.102546 7.348731 5.443054 42 H 11.085500 12.244335 13.925684 11.587148 9.496189 43 H 9.711955 11.159221 13.134151 11.549245 9.234221 44 H 6.034625 7.108964 9.064624 8.301748 6.104134 45 H 4.819533 5.519823 7.341682 6.672040 4.591700 46 H 5.809208 6.874055 8.448862 6.369940 4.033773 47 H 5.372312 6.959509 8.856114 7.532523 5.145995 48 H 6.701098 8.107863 9.919503 8.081799 5.695886 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966550 4.514992 0.000000 45 H 4.563344 7.190332 6.075219 1.773788 0.000000 46 H 3.492208 6.400029 6.061597 4.762855 4.396055 47 H 4.894145 6.877856 5.989438 4.917829 4.818016 48 H 3.550418 5.136683 4.551150 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0149617899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000033 -0.000015 0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 2234. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000677 -0.000001095 -0.000000674 2 9 0.000000020 -0.000000174 -0.000000335 3 9 0.000001267 0.000001267 0.000000300 4 8 0.000000939 0.000000281 -0.000000895 5 7 -0.000001252 0.000000996 0.000000009 6 7 -0.000000192 0.000000261 0.000000955 7 7 -0.000000587 0.000000731 0.000001176 8 7 -0.000000626 -0.000000064 -0.000000840 9 7 -0.000000358 -0.000000109 -0.000000118 10 6 -0.000000615 0.000000703 0.000001069 11 6 -0.000001177 -0.000000266 0.000001238 12 6 -0.000000043 -0.000000954 -0.000000192 13 6 -0.000000755 0.000001487 0.000000033 14 6 0.000000335 -0.000000419 -0.000000644 15 6 0.000000780 -0.000000275 -0.000000310 16 6 0.000001092 -0.000000686 -0.000000311 17 6 -0.000000179 -0.000000594 -0.000001116 18 6 -0.000000052 -0.000001129 0.000000143 19 6 -0.000000041 -0.000000419 0.000000177 20 6 -0.000000088 -0.000000541 -0.000000187 21 6 -0.000000473 -0.000000783 -0.000001029 22 6 0.000000154 -0.000000957 -0.000000454 23 6 -0.000000592 -0.000000187 0.000000025 24 6 -0.000000165 -0.000000043 -0.000000134 25 6 0.000000092 -0.000000179 -0.000000089 26 6 0.000000688 -0.000000012 0.000000238 27 6 0.000000548 0.000000721 0.000000432 28 6 -0.000000050 0.000001290 0.000000815 29 6 0.000000969 0.000000672 0.000000089 30 6 0.000000346 0.000000409 0.000000249 31 6 -0.000000090 0.000000646 0.000000087 32 1 -0.000000901 0.000000825 0.000001267 33 1 -0.000000611 0.000000554 0.000000798 34 1 -0.000000048 -0.000000183 0.000000946 35 1 0.000000076 -0.000000438 -0.000000360 36 1 -0.000000169 -0.000001333 -0.000000802 37 1 -0.000000571 -0.000001063 -0.000000530 38 1 -0.000000559 -0.000000940 -0.000000386 39 1 0.000000214 0.000000177 0.000000129 40 1 0.000000205 0.000000028 -0.000000161 41 1 0.000000647 0.000000878 0.000000335 42 1 0.000000726 0.000001012 0.000000458 43 1 0.000000275 0.000000316 0.000000117 44 1 -0.000000481 -0.000000192 0.000000004 45 1 -0.000000598 -0.000000083 0.000000354 46 1 0.000000844 0.000000117 -0.000000569 47 1 0.000000802 -0.000000366 -0.000000865 48 1 0.000000933 0.000000111 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000988 RMS 0.000000178 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 34 DE= 3.91D-11 DEPred=-3.62D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00242 0.00319 0.00360 0.00772 Eigenvalues --- 0.00937 0.01002 0.01353 0.01474 0.01630 Eigenvalues --- 0.01804 0.01882 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02184 0.02191 Eigenvalues --- 0.02199 0.02212 0.02218 0.02230 0.02237 Eigenvalues --- 0.02245 0.02259 0.02269 0.02272 0.02355 Eigenvalues --- 0.02394 0.02483 0.02540 0.03165 0.04481 Eigenvalues --- 0.04728 0.04900 0.05188 0.05365 0.05562 Eigenvalues --- 0.05625 0.05937 0.06486 0.06836 0.07214 Eigenvalues --- 0.07448 0.08352 0.08892 0.09618 0.12725 Eigenvalues --- 0.14774 0.15411 0.15848 0.15865 0.15926 Eigenvalues --- 0.15998 0.16000 0.16003 0.16003 0.16009 Eigenvalues --- 0.16016 0.16086 0.16133 0.16695 0.18514 Eigenvalues --- 0.19199 0.19593 0.20931 0.21789 0.21966 Eigenvalues --- 0.22157 0.22891 0.22941 0.23479 0.23689 Eigenvalues --- 0.23926 0.24309 0.24599 0.24887 0.24979 Eigenvalues --- 0.25041 0.25144 0.25230 0.25847 0.26816 Eigenvalues --- 0.28048 0.29169 0.30053 0.30390 0.30989 Eigenvalues --- 0.32800 0.33653 0.33831 0.34442 0.34513 Eigenvalues --- 0.34592 0.34692 0.34798 0.35060 0.35332 Eigenvalues --- 0.35420 0.35463 0.35473 0.35489 0.35510 Eigenvalues --- 0.35735 0.35901 0.35967 0.36204 0.36356 Eigenvalues --- 0.39266 0.39643 0.41347 0.41865 0.42420 Eigenvalues --- 0.43054 0.44460 0.45290 0.45561 0.46656 Eigenvalues --- 0.46789 0.47018 0.47468 0.47656 0.47793 Eigenvalues --- 0.48126 0.48617 0.49904 0.50588 0.52480 Eigenvalues --- 0.53287 0.54379 0.54596 0.56208 0.59482 Eigenvalues --- 0.63318 0.66170 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.34239766D-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: 0.41803 0.58197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.188820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686266 2 9 0 -2.017047 10.803560 2.800268 3 9 0 2.367684 9.393042 -0.053800 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115172 11.191254 5.098502 6 7 0 2.098573 10.919095 5.979708 7 7 0 2.727758 12.578487 4.577370 8 7 0 -0.485002 7.382058 6.489160 9 7 0 3.758849 4.215553 11.981487 10 6 0 3.039447 11.775696 5.626270 11 6 0 1.508607 12.177248 4.271046 12 6 0 -0.112512 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.353001 7.109451 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977921 4.697878 11.268854 20 6 0 0.125390 6.445014 8.681240 21 6 0 -0.112220 6.373137 10.060942 22 6 0 0.817154 5.799511 10.912013 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268010 5.364674 9.017977 25 6 0 1.329348 5.937619 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305664 1.964306 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521388 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984009 11.826393 6.150789 33 1 0 0.881831 12.566879 3.480839 34 1 0 0.929523 8.011448 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732091 7.071784 8.952310 37 1 0 -1.024530 6.785502 10.479746 38 1 0 0.627215 5.750519 11.978820 39 1 0 3.196437 4.971475 8.617814 40 1 0 1.520092 5.990606 7.108878 41 1 0 1.954790 8.699936 2.408055 42 1 0 0.430104 10.843368 -0.980663 43 1 0 -1.602561 11.481863 0.373420 44 1 0 -0.937597 11.088652 4.821836 45 1 0 -0.264823 10.108360 6.138165 46 1 0 -0.464710 6.500488 3.634450 47 1 0 -2.240780 6.497987 3.633348 48 1 0 -1.355308 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904226 5.598979 2.832830 0.000000 6 N 5.897996 5.201972 6.229324 3.087745 1.348211 7 N 7.617664 5.368579 5.632446 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175351 9.030893 10.150120 10 C 7.183263 5.873625 6.196087 4.046334 2.079170 11 C 6.594931 4.059611 5.214797 3.773704 1.345978 12 C 4.082274 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251364 17 C 1.713962 6.321453 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784344 4.085921 5.319630 19 C 8.185959 11.573505 12.272712 7.996029 9.149154 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697830 8.716330 10.843328 6.088783 7.024711 22 C 6.071532 9.943522 11.643311 6.976338 7.934522 23 C 6.761467 10.213689 11.229752 6.781303 7.979720 24 C 6.292359 9.306079 9.926471 5.622811 7.116204 25 C 4.977434 7.985132 8.984958 4.484010 6.091858 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961163 6.948731 6.857889 4.775335 3.121048 33 H 6.793470 3.460631 4.977417 4.253114 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051086 6.828126 37 H 4.422072 8.723776 11.369344 6.589999 7.276453 38 H 6.770049 10.806071 12.691775 7.998589 8.785129 39 H 7.118074 9.748717 9.769032 5.809874 7.443311 40 H 4.919146 7.364782 7.974895 3.631082 5.590378 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458655 44 H 4.156934 2.309378 6.129584 3.357636 2.073868 45 H 3.483358 3.833426 6.766255 2.730057 2.039104 46 H 4.209356 4.649950 5.476543 2.608508 5.161663 47 H 3.466506 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474440 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320579 1.357135 5.698278 9.902630 0.000000 11 C 2.202393 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170398 10.356446 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986433 8.013305 2.305159 7.757096 7.302860 18 C 5.199797 7.333552 1.377326 6.859997 6.501428 19 C 8.212909 10.341302 6.483990 1.162038 9.051964 20 C 5.586513 7.825187 2.460863 5.391117 6.800054 21 C 6.496908 8.754507 3.730216 4.829993 7.667266 22 C 7.223560 9.472731 4.874597 3.508029 8.282057 23 C 7.153954 9.352113 5.086559 2.591445 8.114441 24 C 6.333354 8.483481 4.247802 3.510766 7.293832 25 C 5.497786 7.681070 2.867048 4.833027 6.595684 26 C 4.046128 4.374285 4.428893 11.355115 4.672011 27 C 4.424973 4.466750 5.189292 11.529598 4.794662 28 C 5.516537 5.054139 6.538651 12.845462 5.653719 29 C 6.208655 5.531386 7.209826 13.931132 6.336007 30 C 5.945525 5.452615 6.688143 13.797032 6.243177 31 C 4.932884 4.895907 5.361836 12.574545 5.461992 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201827 4.964696 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903585 3.348550 7.711438 8.154752 37 H 6.862267 9.081650 4.070841 5.633877 8.060656 38 H 8.054093 10.286636 5.833979 3.487586 9.081658 39 H 6.598416 8.626208 4.888258 3.493139 7.434474 40 H 5.089172 7.160109 2.518053 5.648465 6.162291 41 H 4.207380 4.510716 4.934045 10.724501 4.581886 42 H 7.157953 6.259520 8.283498 14.934049 7.164459 43 H 6.741332 6.134121 7.447121 14.706842 7.016196 44 H 3.253881 3.964113 4.089457 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929864 2.987799 9.629767 6.638846 47 H 6.624318 7.908857 3.466987 10.530740 7.727014 48 H 6.082190 6.931858 4.177762 11.319920 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201078 4.781598 4.814265 3.912139 4.671084 18 C 6.654104 4.379653 4.269154 3.668531 4.344413 19 C 10.347423 8.967276 8.931532 8.917521 9.256030 20 C 7.363532 5.360688 5.283152 4.931260 5.474572 21 C 8.356894 6.405044 6.528730 6.143630 6.764494 22 C 9.233422 7.485470 7.595819 7.341336 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927118 24 C 8.337937 6.830250 6.598506 6.595054 6.865483 25 C 7.362412 5.630375 5.342177 5.233174 5.556336 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719047 3.806486 4.768240 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568697 4.865851 5.897357 34 H 4.335538 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121792 5.739944 5.873587 4.948500 5.670584 37 H 8.604397 6.557628 6.819660 6.309629 7.042764 38 H 10.074198 8.348344 8.558687 8.273509 8.858486 39 H 8.582908 7.287348 6.940344 7.071509 7.207832 40 H 6.806465 5.139065 4.622441 4.606707 4.783142 41 H 3.970077 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173121 6.063914 43 H 5.035316 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960239 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734760 7.891976 7.003004 8.833036 7.088820 33 H 5.726392 7.627609 7.211636 11.268006 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387558 5.143023 5.010748 9.886219 6.130931 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764271 4.797622 4.187033 8.566518 5.081474 47 H 2.690366 4.481634 4.391712 9.422111 5.575193 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928973 6.716756 27 C 8.706955 9.616773 9.374744 8.153605 7.066757 28 C 10.089817 11.000323 10.734776 9.492233 8.429257 29 C 10.846842 11.857046 11.718215 10.530607 9.386341 30 C 10.325539 11.435316 11.459012 10.365927 9.133225 31 C 8.970773 10.103977 10.188217 9.146913 7.882893 32 H 7.861704 8.307921 8.037758 7.274560 6.769186 33 H 9.091113 10.051060 10.100859 9.189839 8.135201 34 H 5.119826 6.011385 5.855898 4.737731 3.548387 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056710 8.683343 7.410340 6.424794 42 H 11.924518 12.923856 12.756461 11.548454 10.425891 43 H 11.052976 12.214994 12.322073 11.275179 10.009880 44 H 7.096870 8.254964 8.566856 7.787646 6.550967 45 H 5.418796 6.521233 6.821032 6.100091 4.907618 46 H 6.437411 7.422767 7.300721 6.143305 4.914375 47 H 6.772025 7.925768 8.079171 7.113917 5.803917 48 H 7.827755 8.929297 8.928943 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636812 6.471273 7.242276 7.251109 33 H 3.123099 3.608475 4.018149 4.037124 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338190 9.148770 10.518080 11.161015 10.515368 38 H 10.058903 10.640918 12.026482 12.853662 12.385889 39 H 8.153800 8.194040 9.479217 10.610470 10.587429 40 H 5.895914 6.129896 7.470276 8.476697 8.315521 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692574 8.555320 5.240098 5.202169 37 H 9.137874 8.320812 9.275949 5.648726 6.813211 38 H 11.038845 9.063678 10.896939 7.035371 8.940037 39 H 9.445039 7.327781 9.457065 5.023228 8.080634 40 H 7.124023 6.406656 7.537733 2.760460 5.623171 41 H 3.368442 5.282095 4.153957 3.166231 4.518356 42 H 3.389593 8.028338 4.804118 6.929047 6.056312 43 H 2.135144 8.044033 4.123774 6.554277 4.566895 44 H 2.794775 5.150979 2.700693 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546993 3.019469 46 H 4.247884 7.381622 6.215937 2.660787 3.061638 47 H 4.429021 8.571898 6.826816 3.898463 2.516649 48 H 3.068106 7.874334 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348756 5.443084 42 H 11.085498 12.244313 13.925666 11.587169 9.496213 43 H 9.711950 11.159200 13.134135 11.549267 9.234244 44 H 6.034589 7.108910 9.064586 8.301780 6.104169 45 H 4.819504 5.519770 7.341645 6.672073 4.591743 46 H 5.809219 6.874060 8.448862 6.369913 4.033742 47 H 5.372335 6.959533 8.856128 7.532495 5.145961 48 H 6.701110 8.107868 9.919503 8.081779 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400044 6.061610 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136696 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152677094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000018 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2976 2752. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000115 -0.000001014 -0.000000744 2 9 -0.000000028 -0.000000158 -0.000000115 3 9 0.000000908 0.000001366 0.000000547 4 8 0.000000220 0.000000300 0.000000209 5 7 -0.000000622 0.000000061 0.000000725 6 7 -0.000000728 0.000000470 0.000000647 7 7 -0.000000604 0.000000677 0.000001288 8 7 0.000000052 -0.000000329 -0.000000408 9 7 -0.000000294 -0.000000158 -0.000000010 10 6 -0.000000850 0.000000703 0.000000972 11 6 -0.000000705 0.000000473 0.000000803 12 6 -0.000000361 -0.000000008 0.000000213 13 6 0.000000127 0.000000045 0.000000020 14 6 0.000000239 -0.000000231 -0.000000358 15 6 0.000000759 -0.000000095 -0.000000559 16 6 0.000000167 -0.000000532 -0.000000440 17 6 -0.000000287 -0.000001030 -0.000000679 18 6 -0.000000131 -0.000000625 -0.000000544 19 6 -0.000000190 -0.000000293 -0.000000025 20 6 -0.000000142 -0.000000571 -0.000000311 21 6 -0.000000425 -0.000000838 -0.000000395 22 6 -0.000000465 -0.000000736 -0.000000324 23 6 -0.000000204 -0.000000363 -0.000000158 24 6 0.000000095 -0.000000087 -0.000000108 25 6 0.000000109 -0.000000176 -0.000000253 26 6 0.000000260 0.000000387 0.000000102 27 6 0.000000510 0.000000755 0.000000306 28 6 0.000000703 0.000000970 0.000000401 29 6 0.000000587 0.000000860 0.000000299 30 6 0.000000362 0.000000450 0.000000149 31 6 0.000000231 0.000000209 0.000000053 32 1 -0.000000999 0.000000789 0.000001242 33 1 -0.000000655 0.000000482 0.000000659 34 1 0.000000171 0.000000212 -0.000000030 35 1 0.000000151 -0.000000419 -0.000000454 36 1 -0.000000339 -0.000001309 -0.000000859 37 1 -0.000000584 -0.000001132 -0.000000559 38 1 -0.000000638 -0.000000961 -0.000000375 39 1 0.000000241 0.000000212 0.000000025 40 1 0.000000285 0.000000042 -0.000000161 41 1 0.000000576 0.000000882 0.000000353 42 1 0.000000738 0.000001038 0.000000373 43 1 0.000000301 0.000000327 0.000000068 44 1 -0.000000525 -0.000000199 0.000000128 45 1 -0.000000539 -0.000000258 0.000000130 46 1 0.000000868 0.000000091 -0.000000481 47 1 0.000000874 -0.000000343 -0.000000842 48 1 0.000000895 0.000000063 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000027 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 35 DE= -4.64D-11 DEPred=-6.19D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00200 0.00236 0.00319 0.00350 0.00769 Eigenvalues --- 0.00943 0.01030 0.01308 0.01512 0.01634 Eigenvalues --- 0.01803 0.01882 0.02031 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02191 Eigenvalues --- 0.02201 0.02212 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02259 0.02267 0.02272 0.02361 Eigenvalues --- 0.02390 0.02479 0.02540 0.03155 0.04446 Eigenvalues --- 0.04735 0.04844 0.05188 0.05408 0.05563 Eigenvalues --- 0.05629 0.05974 0.06495 0.06864 0.07365 Eigenvalues --- 0.07557 0.08356 0.08888 0.09614 0.12749 Eigenvalues --- 0.14874 0.15532 0.15812 0.15886 0.15928 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16016 0.16089 0.16138 0.16689 0.18639 Eigenvalues --- 0.19159 0.19827 0.20800 0.21672 0.21946 Eigenvalues --- 0.22176 0.22866 0.22947 0.23472 0.23691 Eigenvalues --- 0.23923 0.24445 0.24609 0.24910 0.24973 Eigenvalues --- 0.25036 0.25124 0.25249 0.25848 0.26769 Eigenvalues --- 0.28064 0.29186 0.30241 0.30463 0.31097 Eigenvalues --- 0.32884 0.33568 0.33794 0.34442 0.34511 Eigenvalues --- 0.34595 0.34693 0.34800 0.35094 0.35331 Eigenvalues --- 0.35420 0.35463 0.35473 0.35485 0.35509 Eigenvalues --- 0.35738 0.35932 0.35973 0.36191 0.36356 Eigenvalues --- 0.39237 0.39636 0.41399 0.41845 0.42436 Eigenvalues --- 0.43146 0.44430 0.45223 0.45562 0.46702 Eigenvalues --- 0.46823 0.47016 0.47589 0.47677 0.47892 Eigenvalues --- 0.48146 0.48717 0.49922 0.50761 0.52378 Eigenvalues --- 0.53542 0.54463 0.54889 0.56256 0.59494 Eigenvalues --- 0.63540 0.66585 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.05596464D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85187 0.14813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.833210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191252 5.098503 6 7 0 2.098570 10.919093 5.979714 7 7 0 2.727766 12.578478 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758852 4.215560 11.981487 10 6 0 3.039449 11.775689 5.626278 11 6 0 1.508615 12.177242 4.271046 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335517 4.372092 15 6 0 -1.353004 7.109453 3.452107 16 6 0 -1.469538 7.890084 5.802523 17 6 0 -2.182037 7.279763 8.045876 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977924 4.697883 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373133 10.060941 22 6 0 0.817153 5.799508 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268014 5.364683 9.017977 25 6 0 1.329352 5.937626 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984009 11.826385 6.150801 33 1 0 0.881843 12.566873 3.480836 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732093 7.071779 8.952308 37 1 0 -1.024534 6.785493 10.479744 38 1 0 0.627213 5.750512 11.978818 39 1 0 3.196444 4.971489 8.617815 40 1 0 1.520097 5.990617 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430101 10.843366 -0.980665 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937595 11.088655 4.821832 45 1 0 -0.264827 10.108362 6.138164 46 1 0 -0.464713 6.500489 3.634448 47 1 0 -2.240783 6.497989 3.633348 48 1 0 -1.355311 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431368 3.904229 5.598982 2.832828 0.000000 6 N 5.897995 5.201975 6.229332 3.087746 1.348211 7 N 7.617667 5.368585 5.632448 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344969 12.690846 13.175350 9.030892 10.150113 10 C 7.183262 5.873630 6.196095 4.046332 2.079170 11 C 6.594935 4.059617 5.214795 3.773699 1.345978 12 C 4.082277 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085921 5.319628 19 C 8.185960 11.573504 12.272710 7.996027 9.149148 20 C 3.980823 7.627109 9.487869 4.765582 6.028469 21 C 4.697831 8.716331 10.843329 6.088784 7.024710 22 C 6.071532 9.943523 11.643311 6.976338 7.934520 23 C 6.761467 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306077 9.926468 5.622808 7.116194 25 C 4.977434 7.985130 8.984955 4.484007 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679486 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961161 6.948736 6.857899 4.775333 3.121048 33 H 6.793477 3.460638 4.977409 4.253108 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193154 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723779 11.369346 6.590001 7.276456 38 H 6.770049 10.806073 12.691777 7.998590 8.785129 39 H 7.118074 9.748714 9.769027 5.809870 7.443299 40 H 4.919146 7.364779 7.974891 3.631077 5.590365 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156942 2.309377 6.129582 3.357636 2.073869 45 H 3.483359 3.833423 6.766257 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608508 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474439 4.879194 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401528 0.000000 9 N 9.149599 11.217059 7.629068 0.000000 10 C 1.320578 1.357134 5.698271 9.902615 0.000000 11 C 2.202392 1.319529 5.646973 11.309414 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715635 15 C 5.728483 6.915862 3.170399 10.356448 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986430 8.013305 2.305159 7.757096 7.302857 18 C 5.199792 7.333548 1.377326 6.859997 6.501422 19 C 8.212899 10.341288 6.483990 1.162038 9.051949 20 C 5.586506 7.825179 2.460863 5.391118 6.800045 21 C 6.496904 8.754504 3.730217 4.829993 7.667260 22 C 7.223555 9.472725 4.874598 3.508029 8.282049 23 C 7.153944 9.352101 5.086559 2.591445 8.114427 24 C 6.333342 8.483464 4.247802 3.510766 7.293815 25 C 5.497773 7.681055 2.867047 4.833027 6.595669 26 C 4.046132 4.374287 4.428893 11.355114 4.672015 27 C 4.424979 4.466750 5.189292 11.529597 4.794667 28 C 5.516544 5.054142 6.538650 12.845460 5.653726 29 C 6.208662 5.531392 7.209826 13.931131 6.336015 30 C 5.945531 5.452622 6.688143 13.797030 6.243184 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311780 9.590217 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201824 4.964689 1.937980 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853717 8.903586 3.348550 7.711438 8.154749 37 H 6.862266 9.081652 4.070842 5.633877 8.060655 38 H 8.054090 10.286633 5.833980 3.487586 9.081652 39 H 6.598401 8.626187 4.888258 3.493139 7.434452 40 H 5.089157 7.160090 2.518053 5.648465 6.162272 41 H 4.207385 4.510714 4.934044 10.724499 4.581890 42 H 7.157961 6.259527 8.283498 14.934048 7.164468 43 H 6.741338 6.134130 7.447121 14.706840 7.016204 44 H 3.253881 3.964114 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620921 6.929861 2.987801 9.629769 6.638845 47 H 6.624317 7.908857 3.466989 10.530742 7.727013 48 H 6.082192 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347414 8.967275 8.931531 8.917521 9.256032 20 C 7.363527 5.360689 5.283152 4.931260 5.474573 21 C 8.356893 6.405047 6.528731 6.143631 6.764494 22 C 9.233420 7.485472 7.595820 7.341337 7.878814 23 C 9.229290 7.676554 7.630752 7.540171 7.927119 24 C 8.337925 6.830247 6.598504 6.595054 6.865486 25 C 7.362401 5.630372 5.342175 5.233173 5.556339 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121793 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687258 3.108496 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865852 5.897356 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121795 5.739948 5.873588 4.948500 5.670583 37 H 8.604402 6.557634 6.819663 6.309630 7.042764 38 H 10.074198 8.348348 8.558688 8.273510 8.858486 39 H 8.582892 7.287343 6.940341 7.071508 7.207836 40 H 6.806449 5.139059 4.622436 4.606707 4.783146 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524752 6.125767 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734755 7.891971 7.002995 8.833018 7.088808 33 H 5.726393 7.627614 7.211636 11.267998 8.068058 34 H 2.449424 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387562 5.143030 5.010753 9.886220 6.130935 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575194 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037084 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066755 28 C 10.089818 11.000324 10.734775 9.492230 8.429255 29 C 10.846843 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435316 11.459012 10.365925 9.133222 31 C 8.970774 10.103978 10.188216 9.146911 7.882890 32 H 7.861695 8.307909 8.037741 7.274540 6.769168 33 H 9.091115 10.051060 10.100853 9.189828 8.135192 34 H 5.119827 6.011385 5.855897 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410337 6.424791 42 H 11.924519 12.923857 12.756460 11.548451 10.425889 43 H 11.052977 12.214995 12.322073 11.275177 10.009878 44 H 7.096876 8.254969 8.566857 7.787645 6.550966 45 H 5.418801 6.521237 6.821033 6.100089 4.907616 46 H 6.437412 7.422768 7.300724 6.143308 4.914378 47 H 6.772024 7.925768 8.079173 7.113920 5.803920 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636819 6.471283 7.242286 7.251118 33 H 3.123097 3.608468 4.018143 4.037121 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338193 9.148772 10.518083 11.161018 10.515371 38 H 10.058904 10.640920 12.026484 12.853664 12.385891 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129891 7.470272 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956616 4.914222 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692568 8.555326 5.240098 5.202169 37 H 9.137877 8.320808 9.275956 5.648729 6.813212 38 H 11.038847 9.063669 10.896941 7.035372 8.940037 39 H 9.445035 7.327757 9.457050 5.023225 8.080633 40 H 7.124020 6.406634 7.537719 2.760455 5.623170 41 H 3.368442 5.282100 4.153948 3.166232 4.518356 42 H 3.389593 8.028349 4.804116 6.929048 6.056313 43 H 2.135144 8.044042 4.123779 6.554277 4.566895 44 H 2.794773 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019466 46 H 4.247883 7.381621 6.215933 2.660789 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068105 7.874336 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348751 5.443079 42 H 11.085499 12.244316 13.925667 11.587165 9.496209 43 H 9.711952 11.159203 13.134137 11.549263 9.234241 44 H 6.034596 7.108919 9.064593 8.301776 6.104165 45 H 4.819507 5.519777 7.341650 6.672070 4.591739 46 H 5.809218 6.874060 8.448862 6.369918 4.033746 47 H 5.372332 6.959530 8.856127 7.532500 5.145966 48 H 6.701108 8.107867 9.919503 8.081782 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153271688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3247 380. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000127 -0.000001003 -0.000000761 2 9 -0.000000030 -0.000000160 -0.000000125 3 9 0.000000913 0.000001369 0.000000548 4 8 0.000000217 0.000000358 0.000000106 5 7 -0.000000540 0.000000341 0.000000537 6 7 -0.000000697 0.000000262 0.000000760 7 7 -0.000000896 0.000000744 0.000001101 8 7 0.000000067 -0.000000379 -0.000000339 9 7 -0.000000236 -0.000000200 0.000000042 10 6 -0.000000831 0.000000656 0.000001061 11 6 -0.000000684 0.000000464 0.000000788 12 6 -0.000000410 -0.000000058 0.000000217 13 6 0.000000073 0.000000138 0.000000023 14 6 0.000000277 -0.000000242 -0.000000376 15 6 0.000000755 -0.000000105 -0.000000567 16 6 0.000000091 -0.000000488 -0.000000478 17 6 -0.000000201 -0.000001018 -0.000000720 18 6 -0.000000096 -0.000000667 -0.000000448 19 6 -0.000000332 -0.000000201 -0.000000150 20 6 -0.000000138 -0.000000559 -0.000000372 21 6 -0.000000396 -0.000000828 -0.000000438 22 6 -0.000000366 -0.000000765 -0.000000343 23 6 -0.000000194 -0.000000370 -0.000000145 24 6 0.000000034 -0.000000084 -0.000000061 25 6 0.000000100 -0.000000202 -0.000000186 26 6 0.000000294 0.000000355 0.000000139 27 6 0.000000518 0.000000759 0.000000287 28 6 0.000000646 0.000001007 0.000000384 29 6 0.000000618 0.000000840 0.000000316 30 6 0.000000382 0.000000448 0.000000125 31 6 0.000000213 0.000000219 0.000000038 32 1 -0.000000937 0.000000787 0.000001273 33 1 -0.000000565 0.000000429 0.000000789 34 1 0.000000158 0.000000144 0.000000065 35 1 0.000000164 -0.000000429 -0.000000444 36 1 -0.000000347 -0.000001309 -0.000000844 37 1 -0.000000598 -0.000001112 -0.000000547 38 1 -0.000000643 -0.000000942 -0.000000388 39 1 0.000000218 0.000000207 0.000000021 40 1 0.000000282 0.000000030 -0.000000160 41 1 0.000000583 0.000000876 0.000000358 42 1 0.000000736 0.000001034 0.000000394 43 1 0.000000304 0.000000320 0.000000075 44 1 -0.000000488 -0.000000230 0.000000153 45 1 -0.000000530 -0.000000241 0.000000134 46 1 0.000000870 0.000000088 -0.000000481 47 1 0.000000872 -0.000000347 -0.000000843 48 1 0.000000896 0.000000062 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 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 36 DE= -2.46D-11 DEPred=-1.83D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00247 0.00317 0.00357 0.00771 Eigenvalues --- 0.00939 0.01012 0.01336 0.01497 0.01631 Eigenvalues --- 0.01803 0.01881 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02184 0.02191 Eigenvalues --- 0.02199 0.02212 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02259 0.02268 0.02272 0.02352 Eigenvalues --- 0.02392 0.02482 0.02541 0.03165 0.04458 Eigenvalues --- 0.04732 0.04855 0.05183 0.05372 0.05563 Eigenvalues --- 0.05628 0.05942 0.06485 0.06867 0.07257 Eigenvalues --- 0.07480 0.08347 0.08898 0.09614 0.12741 Eigenvalues --- 0.14764 0.15436 0.15850 0.15868 0.15927 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16089 0.16129 0.16693 0.18507 Eigenvalues --- 0.19193 0.19684 0.20899 0.21723 0.21942 Eigenvalues --- 0.22162 0.22890 0.22935 0.23497 0.23693 Eigenvalues --- 0.23927 0.24390 0.24599 0.24892 0.24977 Eigenvalues --- 0.25029 0.25133 0.25248 0.25846 0.26797 Eigenvalues --- 0.28047 0.29182 0.30094 0.30398 0.31005 Eigenvalues --- 0.32874 0.33653 0.33862 0.34440 0.34513 Eigenvalues --- 0.34592 0.34694 0.34798 0.35080 0.35331 Eigenvalues --- 0.35420 0.35464 0.35475 0.35489 0.35510 Eigenvalues --- 0.35735 0.35922 0.35971 0.36233 0.36368 Eigenvalues --- 0.39222 0.39683 0.41347 0.41839 0.42422 Eigenvalues --- 0.43092 0.44450 0.45302 0.45564 0.46695 Eigenvalues --- 0.46815 0.47021 0.47502 0.47675 0.47781 Eigenvalues --- 0.48124 0.48703 0.49921 0.50588 0.52410 Eigenvalues --- 0.53445 0.54450 0.54776 0.56201 0.59463 Eigenvalues --- 0.63473 0.66478 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.24345994D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28020250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 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0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-3.541190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686266 2 9 0 -2.017048 10.803556 2.800267 3 9 0 2.367691 9.393050 -0.053797 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098502 6 7 0 2.098574 10.919096 5.979701 7 7 0 2.727745 12.578499 4.577371 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758844 4.215545 11.981487 10 6 0 3.039443 11.775702 5.626263 11 6 0 1.508593 12.177257 4.271050 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372091 15 6 0 -1.352995 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279771 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977917 4.697871 11.268853 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112211 6.373154 10.060944 22 6 0 0.817161 5.799526 10.912016 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.268000 5.364652 9.017974 25 6 0 1.329339 5.937598 8.174889 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984008 11.826400 6.150779 33 1 0 0.881812 12.566891 3.480849 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964072 4.134456 36 1 0 -2.732088 7.071791 8.952312 37 1 0 -1.024513 6.785536 10.479749 38 1 0 0.627230 5.750549 11.978824 39 1 0 3.196420 4.971437 8.617810 40 1 0 1.520076 5.990571 7.108874 41 1 0 1.954795 8.699941 2.408058 42 1 0 0.430108 10.843372 -0.980661 43 1 0 -1.602560 11.481862 0.373421 44 1 0 -0.937601 11.088648 4.821837 45 1 0 -0.264823 10.108357 6.138166 46 1 0 -0.464704 6.500485 3.634452 47 1 0 -2.240775 6.497982 3.633345 48 1 0 -1.355299 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904224 5.598976 2.832832 0.000000 6 N 5.897994 5.201970 6.229312 3.087742 1.348211 7 N 7.617658 5.368574 5.632445 4.462126 2.190074 8 N 2.554129 5.259446 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030895 10.150126 10 C 7.183260 5.873621 6.196077 4.046335 2.079170 11 C 6.594922 4.059607 5.214801 3.773712 1.345978 12 C 4.082267 3.014366 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272713 7.996030 9.149160 20 C 3.980823 7.627109 9.487871 4.765583 6.028474 21 C 4.697831 8.716324 10.843323 6.088778 7.024699 22 C 6.071533 9.943517 11.643307 6.976334 7.934514 23 C 6.761467 10.213690 11.229753 6.781304 7.979725 24 C 6.292358 9.306084 9.926478 5.622819 7.116222 25 C 4.977433 7.985137 8.984965 4.484018 6.091876 26 C 5.256063 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911244 2.342795 3.606130 4.791650 4.725791 31 C 5.591023 1.354064 4.064782 3.681010 3.695381 32 H 7.961162 6.948727 6.857874 4.775334 3.121048 33 H 6.793459 3.460626 4.977431 4.253125 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193161 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723764 11.369334 6.589988 7.276430 38 H 6.770050 10.806063 12.691768 7.998582 8.785113 39 H 7.118073 9.748726 9.769044 5.809887 7.443339 40 H 4.919144 7.364792 7.974908 3.631100 5.590409 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127524 43 H 7.349189 2.553719 4.506499 5.761040 5.458652 44 H 4.156925 2.309379 6.129584 3.357636 2.073868 45 H 3.483351 3.833428 6.766254 2.730057 2.039105 46 H 4.209359 4.649953 5.476548 2.608507 5.161664 47 H 3.466513 4.391132 6.573765 3.933045 5.952802 48 H 4.608320 3.474443 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401540 0.000000 9 N 9.149619 11.217089 7.629068 0.000000 10 C 1.320579 1.357134 5.698284 9.902645 0.000000 11 C 2.202393 1.319530 5.646981 11.309435 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299053 4.401205 2.971501 10.015629 4.285086 14 C 4.598567 5.887867 2.477496 10.048367 5.715636 15 C 5.728480 6.915865 3.170395 10.356442 6.767156 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986432 8.013301 2.305159 7.757095 7.302859 18 C 5.199800 7.333554 1.377326 6.859996 6.501432 19 C 8.212917 10.341316 6.483990 1.162038 9.051978 20 C 5.586518 7.825192 2.460863 5.391117 6.800061 21 C 6.496899 8.754497 3.730215 4.829993 7.667258 22 C 7.223554 9.472725 4.874596 3.508029 8.282052 23 C 7.153962 9.352125 5.086559 2.591445 8.114453 24 C 6.333376 8.483508 4.247803 3.510765 7.293860 25 C 5.497808 7.681096 2.867049 4.833027 6.595711 26 C 4.046121 4.374284 4.428894 11.355116 4.672005 27 C 4.424963 4.466749 5.189293 11.529599 4.794655 28 C 5.516527 5.054137 6.538651 12.845463 5.653709 29 C 6.208645 5.531381 7.209827 13.931133 6.335997 30 C 5.945518 5.452610 6.688143 13.797033 6.243168 31 C 4.932879 4.895902 5.361837 12.574546 5.461985 32 H 2.099364 2.149293 6.311795 9.590254 1.081614 33 H 3.231099 2.147082 6.148222 12.259002 3.143907 34 H 3.201826 4.964702 1.937982 8.169619 4.325856 35 H 5.080487 6.137187 3.321331 10.944400 6.141040 36 H 6.853719 8.903579 3.348550 7.711436 8.154750 37 H 6.862246 9.081626 4.070838 5.633878 8.060634 38 H 8.054080 10.286621 5.833978 3.487586 9.081645 39 H 6.598449 8.626250 4.888260 3.493139 7.434515 40 H 5.089208 7.160151 2.518056 5.648465 6.162333 41 H 4.207369 4.510719 4.934046 10.724502 4.581880 42 H 7.157943 6.259514 8.283499 14.934050 7.164449 43 H 6.741326 6.134114 7.447121 14.706842 7.016188 44 H 3.253883 3.964111 4.089455 10.979832 4.115340 45 H 2.503609 4.182481 2.757608 9.222772 3.736343 46 H 5.620917 6.929869 2.987796 9.629761 6.638846 47 H 6.624317 7.908859 3.466986 10.530737 7.727014 48 H 6.082185 6.931858 4.177759 11.319915 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781591 4.814263 3.912139 4.671087 18 C 6.654103 4.379650 4.269153 3.668531 4.344413 19 C 10.347433 8.967277 8.931532 8.917520 9.256026 20 C 7.363534 5.360686 5.283152 4.931260 5.474571 21 C 8.356882 6.405033 6.528723 6.143629 6.764495 22 C 9.233415 7.485461 7.595815 7.341335 7.878814 23 C 9.229306 7.676556 7.630753 7.540171 7.927115 24 C 8.337960 6.830260 6.598513 6.595055 6.865478 25 C 7.362433 5.630386 5.342184 5.233175 5.556331 26 C 3.298434 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098813 30 C 4.377419 4.391278 3.848008 4.420006 4.640089 31 C 3.687252 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568703 4.865853 5.897362 34 H 4.335544 2.645419 1.922152 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154941 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604372 6.557608 6.819648 6.309626 7.042767 38 H 10.074182 8.348330 8.558679 8.273506 8.858487 39 H 8.582943 7.287365 6.940356 7.071511 7.207825 40 H 6.806500 5.139086 4.622455 4.606710 4.783133 41 H 3.970083 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125767 5.433381 6.173122 6.063917 43 H 5.035312 5.072337 4.697070 5.094413 5.353373 44 H 2.733551 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170431 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734762 7.891977 7.003009 8.833054 7.088828 33 H 5.726391 7.627600 7.211634 11.268014 8.068062 34 H 2.449425 4.198629 3.183607 7.107946 3.791405 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387554 5.143015 5.010744 9.886219 6.130928 45 H 2.546514 3.913561 3.528522 8.130970 4.476559 46 H 2.764270 4.797624 4.187031 8.566513 5.081472 47 H 2.690367 4.481640 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928980 6.716762 27 C 8.706950 9.616769 9.374745 8.153612 7.066764 28 C 10.089811 11.000319 10.734777 9.492240 8.429264 29 C 10.846837 11.857042 11.718215 10.530613 9.386347 30 C 10.325534 11.435311 11.459013 10.365933 9.133231 31 C 8.970767 10.103972 10.188217 9.146919 7.882899 32 H 7.861698 8.307918 8.037773 7.274592 6.769216 33 H 9.091100 10.051052 10.100866 9.189860 8.135221 34 H 5.119821 6.011381 5.855899 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929319 4.249266 5.271651 5.283892 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056706 8.683344 7.410347 6.424802 42 H 11.924513 12.923852 12.756462 11.548460 10.425897 43 H 11.052970 12.214990 12.322074 11.275185 10.009885 44 H 7.096858 8.254954 8.566855 7.787655 6.550976 45 H 5.418783 6.521223 6.821032 6.100100 4.907629 46 H 6.437411 7.422766 7.300717 6.143297 4.914367 47 H 6.772030 7.925772 8.079169 7.113910 5.803909 48 H 7.827755 8.929296 8.928939 7.816090 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647190 5.636801 6.471260 7.242263 7.251100 33 H 3.123107 3.608488 4.018161 4.037132 3.598054 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295104 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148759 10.518070 11.161005 10.515357 38 H 10.058895 10.640911 12.026475 12.853655 12.385881 39 H 8.153811 8.194052 9.479229 10.610481 10.587440 40 H 5.895927 6.129909 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653173 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504150 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956623 4.914236 0.000000 35 H 2.824333 7.117139 4.793904 3.491831 0.000000 36 H 7.844003 8.692574 8.555308 5.240098 5.202169 37 H 9.137862 8.320792 9.275923 5.648717 6.813207 38 H 11.038838 9.063666 10.896922 7.035364 8.940034 39 H 9.445049 7.327828 9.457098 5.023239 8.080637 40 H 7.124035 6.406700 7.537766 2.760478 5.623174 41 H 3.368442 5.282085 4.153971 3.166231 4.518356 42 H 3.389593 8.028324 4.804126 6.929047 6.056312 43 H 2.135144 8.044023 4.123773 6.554277 4.566895 44 H 2.794776 5.150980 2.700688 3.634143 2.571259 45 H 4.099361 4.583056 3.797433 2.546994 3.019472 46 H 4.247887 7.381620 6.215946 2.660785 3.061639 47 H 4.429022 8.571897 6.826819 3.898463 2.516648 48 H 3.068108 7.874329 5.718274 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308856 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102520 7.348768 5.443100 42 H 11.085498 12.244303 13.925658 11.587180 9.496224 43 H 9.711948 11.159189 13.134127 11.549277 9.234254 44 H 6.034579 7.108888 9.064571 8.301795 6.104187 45 H 4.819496 5.519747 7.341630 6.672090 4.591764 46 H 5.809221 6.874062 8.448862 6.369903 4.033729 47 H 5.372341 6.959542 8.856135 7.532483 5.145946 48 H 6.701113 8.107869 9.919503 8.081771 5.695857 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492223 6.400049 6.061614 4.762851 4.396053 47 H 4.894155 6.877869 5.989447 4.917823 4.818020 48 H 3.550421 5.136699 4.551166 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152689071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000040 -0.000000985 -0.000000749 2 9 -0.000000023 -0.000000158 -0.000000090 3 9 0.000000848 0.000001383 0.000000584 4 8 0.000000170 0.000000381 0.000000199 5 7 -0.000000446 0.000000025 0.000000812 6 7 -0.000000844 0.000000503 0.000000601 7 7 -0.000000663 0.000000768 0.000001114 8 7 0.000000119 -0.000000361 -0.000000312 9 7 -0.000000269 -0.000000177 0.000000024 10 6 -0.000000915 0.000000561 0.000001109 11 6 -0.000000697 0.000000521 0.000000768 12 6 -0.000000383 0.000000114 0.000000244 13 6 0.000000213 -0.000000097 0.000000025 14 6 0.000000251 -0.000000246 -0.000000363 15 6 0.000000744 -0.000000084 -0.000000589 16 6 -0.000000010 -0.000000514 -0.000000436 17 6 -0.000000245 -0.000001091 -0.000000662 18 6 -0.000000082 -0.000000594 -0.000000585 19 6 -0.000000284 -0.000000230 -0.000000125 20 6 -0.000000141 -0.000000559 -0.000000403 21 6 -0.000000395 -0.000000866 -0.000000315 22 6 -0.000000492 -0.000000720 -0.000000334 23 6 -0.000000133 -0.000000396 -0.000000166 24 6 0.000000085 -0.000000091 -0.000000052 25 6 0.000000098 -0.000000162 -0.000000236 26 6 0.000000230 0.000000389 0.000000096 27 6 0.000000495 0.000000763 0.000000304 28 6 0.000000807 0.000000938 0.000000319 29 6 0.000000570 0.000000864 0.000000327 30 6 0.000000342 0.000000472 0.000000142 31 6 0.000000247 0.000000159 0.000000047 32 1 -0.000000963 0.000000801 0.000001248 33 1 -0.000000621 0.000000468 0.000000691 34 1 0.000000147 0.000000203 -0.000000017 35 1 0.000000176 -0.000000405 -0.000000455 36 1 -0.000000391 -0.000001299 -0.000000857 37 1 -0.000000596 -0.000001147 -0.000000553 38 1 -0.000000658 -0.000000960 -0.000000389 39 1 0.000000232 0.000000229 0.000000007 40 1 0.000000308 0.000000033 -0.000000145 41 1 0.000000558 0.000000882 0.000000361 42 1 0.000000741 0.000001043 0.000000363 43 1 0.000000305 0.000000327 0.000000060 44 1 -0.000000526 -0.000000213 0.000000170 45 1 -0.000000512 -0.000000284 0.000000059 46 1 0.000000873 0.000000096 -0.000000472 47 1 0.000000883 -0.000000347 -0.000000844 48 1 0.000000888 0.000000063 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000548 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 0.000000037 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 5.64D-11 DEPred=-3.54D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00259 0.00318 0.00356 0.00768 Eigenvalues --- 0.00938 0.01027 0.01304 0.01515 0.01633 Eigenvalues --- 0.01803 0.01882 0.02031 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02191 Eigenvalues --- 0.02201 0.02212 0.02219 0.02228 0.02237 Eigenvalues --- 0.02244 0.02259 0.02267 0.02272 0.02365 Eigenvalues --- 0.02391 0.02479 0.02541 0.03159 0.04411 Eigenvalues --- 0.04729 0.04847 0.05191 0.05400 0.05564 Eigenvalues --- 0.05628 0.05968 0.06493 0.06876 0.07371 Eigenvalues --- 0.07558 0.08354 0.08900 0.09608 0.12755 Eigenvalues --- 0.14863 0.15495 0.15832 0.15874 0.15928 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16090 0.16130 0.16681 0.18588 Eigenvalues --- 0.19184 0.19761 0.20840 0.21616 0.21957 Eigenvalues --- 0.22182 0.22918 0.22939 0.23490 0.23700 Eigenvalues --- 0.23926 0.24392 0.24614 0.24899 0.24973 Eigenvalues --- 0.25033 0.25127 0.25245 0.25850 0.26723 Eigenvalues --- 0.28065 0.29197 0.30212 0.30440 0.31071 Eigenvalues --- 0.32882 0.33607 0.33823 0.34443 0.34513 Eigenvalues --- 0.34586 0.34690 0.34800 0.35109 0.35331 Eigenvalues --- 0.35419 0.35464 0.35476 0.35490 0.35510 Eigenvalues --- 0.35738 0.35931 0.35977 0.36223 0.36379 Eigenvalues --- 0.39216 0.39701 0.41290 0.41810 0.42413 Eigenvalues --- 0.43067 0.44417 0.45170 0.45566 0.46717 Eigenvalues --- 0.46826 0.47021 0.47591 0.47695 0.47866 Eigenvalues --- 0.48134 0.48726 0.49927 0.50759 0.52258 Eigenvalues --- 0.53462 0.54474 0.54723 0.56266 0.59491 Eigenvalues --- 0.63536 0.66510 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.74241031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11101809D-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 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04510 D14 -1.58240 -0.00000 0.00000 -0.00003 -0.00003 -1.58242 D15 2.55481 -0.00000 0.00000 -0.00003 -0.00003 2.55478 D16 0.51290 -0.00000 0.00000 -0.00003 -0.00003 0.51287 D17 1.51315 -0.00000 0.00000 -0.00002 -0.00002 1.51312 D18 -0.63284 -0.00000 0.00000 -0.00003 -0.00003 -0.63286 D19 -2.67475 -0.00000 0.00000 -0.00003 -0.00003 -2.67477 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00001 0.00001 -3.12466 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 -0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 -0.00000 0.00000 -0.00002 -0.00002 0.90268 D31 3.02132 -0.00000 0.00000 -0.00001 -0.00001 3.02131 D32 -1.14871 -0.00000 0.00000 -0.00002 -0.00002 -1.14873 D33 3.03513 -0.00000 0.00000 -0.00001 -0.00001 3.03512 D34 -1.12943 0.00000 0.00000 -0.00001 -0.00001 -1.12944 D35 0.98373 -0.00000 0.00000 -0.00001 -0.00001 0.98372 D36 -1.15919 -0.00000 0.00000 -0.00001 -0.00001 -1.15920 D37 0.95944 0.00000 0.00000 -0.00001 -0.00001 0.95943 D38 3.07260 -0.00000 0.00000 -0.00001 -0.00001 3.07258 D39 -1.04400 -0.00000 0.00000 -0.00001 -0.00001 -1.04401 D40 1.08436 -0.00000 0.00000 -0.00001 -0.00001 1.08435 D41 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D42 3.12476 -0.00000 0.00000 -0.00001 -0.00001 3.12475 D43 -1.03006 -0.00000 0.00000 -0.00001 -0.00001 -1.03007 D44 1.03396 0.00000 0.00000 -0.00001 -0.00001 1.03395 D45 1.01931 -0.00000 0.00000 -0.00001 -0.00001 1.01930 D46 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D47 -1.07149 0.00000 0.00000 -0.00000 -0.00000 -1.07150 D48 -0.01833 0.00000 0.00000 0.00000 0.00000 -0.01832 D49 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06382 D51 -1.05946 -0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00321 0.00000 0.00000 -0.00000 -0.00000 1.00320 D55 3.09939 0.00000 0.00000 -0.00000 -0.00000 3.09938 D56 -1.09080 0.00000 0.00000 -0.00000 -0.00000 -1.09080 D57 -1.13480 -0.00000 0.00000 -0.00001 -0.00001 -1.13481 D58 0.96138 -0.00000 0.00000 -0.00001 -0.00001 0.96137 D59 3.05438 -0.00000 0.00000 -0.00001 -0.00001 3.05438 D60 3.08245 -0.00000 0.00000 -0.00000 -0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 -0.00001 -0.00001 -1.10457 D62 0.98844 -0.00000 0.00000 -0.00001 -0.00001 0.98844 D63 2.35965 0.00000 0.00000 0.00002 0.00002 2.35968 D64 -0.80823 0.00000 0.00000 0.00002 0.00002 -0.80821 D65 -1.77584 0.00000 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.702637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973192 6.686262 2 9 0 -2.017047 10.803567 2.800270 3 9 0 2.367667 9.393025 -0.053812 4 8 0 1.083261 8.432206 4.456983 5 7 0 1.115183 11.191248 5.098505 6 7 0 2.098565 10.919092 5.979733 7 7 0 2.727794 12.578455 4.577382 8 7 0 -0.485002 7.382068 6.489162 9 7 0 3.758859 4.215578 11.981489 10 6 0 3.039455 11.775677 5.626300 11 6 0 1.508644 12.177224 4.271041 12 6 0 -0.112509 10.433361 5.107229 13 6 0 -0.056903 9.194246 4.173444 14 6 0 -1.349259 8.335525 4.372094 15 6 0 -1.353014 7.109462 3.452107 16 6 0 -1.469540 7.890089 5.802525 17 6 0 -2.182041 7.279749 8.045872 18 6 0 -0.861749 7.036275 7.768034 19 6 0 2.977930 4.697897 11.268854 20 6 0 0.125391 6.445017 8.681238 21 6 0 -0.112234 6.373108 10.060937 22 6 0 0.817142 5.799487 10.912008 23 6 0 2.015265 5.289634 10.393450 24 6 0 2.268031 5.364720 9.017981 25 6 0 1.329366 5.937659 8.174895 26 6 0 0.057225 9.651101 2.724515 27 6 0 1.174564 9.305658 1.964299 28 6 0 1.282508 9.740921 0.652583 29 6 0 0.310012 10.521380 0.047559 30 6 0 -0.809298 10.873658 0.794001 31 6 0 -0.914879 10.437472 2.104075 32 1 0 3.984008 11.826372 6.150836 33 1 0 0.881887 12.566849 3.480816 34 1 0 0.929520 8.011453 5.323502 35 1 0 -2.212381 8.964091 4.134465 36 1 0 -2.732100 7.071757 8.952300 37 1 0 -1.024559 6.785443 10.479738 38 1 0 0.627191 5.750469 11.978811 39 1 0 3.196473 4.971550 8.617821 40 1 0 1.520123 5.990670 7.108885 41 1 0 1.954780 8.699927 2.408048 42 1 0 0.430089 10.843357 -0.980670 43 1 0 -1.602568 11.481864 0.373419 44 1 0 -0.937586 11.088667 4.821827 45 1 0 -0.264828 10.108369 6.138160 46 1 0 -0.464724 6.500496 3.634444 47 1 0 -2.240794 6.498000 3.633351 48 1 0 -1.355326 7.415923 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899470 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787499 0.000000 5 N 5.431382 3.904235 5.598990 2.832822 0.000000 6 N 5.897996 5.201980 6.229363 3.087752 1.348210 7 N 7.617681 5.368600 5.632460 4.462103 2.190074 8 N 2.554128 5.259443 7.415671 2.773443 4.359400 9 N 9.344968 12.690842 13.175350 9.030889 10.150096 10 C 7.183267 5.873641 6.196127 4.046331 2.079169 11 C 6.594955 4.059630 5.214790 3.773684 1.345978 12 C 4.082293 3.014362 5.819787 2.420188 1.442809 13 C 4.030453 2.884041 4.877268 1.400383 2.493499 14 C 2.843843 3.001301 5.875584 2.435920 3.841393 15 C 3.714092 3.809494 5.599071 2.948706 5.046147 16 C 1.736433 4.219201 7.160981 2.936182 4.251363 17 C 1.713962 6.321460 9.527364 4.987031 5.904107 18 C 2.541438 6.340811 8.784343 4.085920 5.319628 19 C 8.185959 11.573500 12.272710 7.996024 9.149132 20 C 3.980823 7.627109 9.487869 4.765581 6.028464 21 C 4.697829 8.716339 10.843337 6.088792 7.024724 22 C 6.071531 9.943528 11.643318 6.976344 7.934528 23 C 6.761467 10.213686 11.229750 6.781299 7.979701 24 C 6.292360 9.306067 9.926459 5.622797 7.116163 25 C 4.977435 7.985120 8.984946 4.483994 6.091818 26 C 5.256069 2.374137 3.622685 2.353699 3.021118 27 C 6.417413 3.623392 2.346040 2.642863 3.658172 28 C 7.585883 4.077848 1.340744 4.028138 4.679494 29 C 7.827605 3.615557 2.348916 4.940201 5.158398 30 C 6.911250 2.342795 3.606130 4.791650 4.725807 31 C 5.591031 1.354064 4.064782 3.681009 3.695394 32 H 7.961160 6.948747 6.857944 4.775336 3.121048 33 H 6.793504 3.460654 4.977378 4.253085 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193147 35 H 2.838206 2.280768 6.221133 3.353831 4.118530 36 H 2.449560 7.230849 10.606883 6.051089 6.828142 37 H 4.422070 8.723794 11.369361 6.590016 7.276488 38 H 6.770047 10.806082 12.691788 7.998600 8.785148 39 H 7.118075 9.748698 9.769011 5.809851 7.443251 40 H 4.919148 7.364762 7.974872 3.631051 5.590314 41 H 6.557861 4.511602 2.590678 2.242623 3.761670 42 H 8.861471 4.503951 2.591667 5.984009 6.127541 43 H 7.349197 2.553720 4.506499 5.761040 5.458669 44 H 4.156966 2.309374 6.129580 3.357636 2.073870 45 H 3.483373 3.833417 6.766260 2.730059 2.039103 46 H 4.209346 4.649944 5.476531 2.608511 5.161659 47 H 3.466487 4.391128 6.573755 3.933048 5.952800 48 H 4.608305 3.474432 4.879189 3.346280 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409634 6.401515 0.000000 9 N 9.149576 11.217023 7.629068 0.000000 10 C 1.320578 1.357134 5.698256 9.902579 0.000000 11 C 2.202392 1.319529 5.646964 11.309389 2.083590 12 C 2.426117 3.598540 3.370293 10.045087 3.464985 13 C 3.299063 4.401201 2.971499 10.015625 4.285091 14 C 4.598566 5.887865 2.477497 10.048369 5.715635 15 C 5.728488 6.915860 3.170404 10.356455 6.767160 16 C 4.683763 6.410878 1.303407 8.889195 5.954820 17 C 5.986429 8.013313 2.305159 7.757095 7.302857 18 C 5.199783 7.333542 1.377326 6.859996 6.501411 19 C 8.212876 10.341255 6.483990 1.162038 9.051915 20 C 5.586492 7.825165 2.460863 5.391117 6.800026 21 C 6.496909 8.754511 3.730219 4.829992 7.667262 22 C 7.223555 9.472724 4.874599 3.508028 8.282043 23 C 7.153924 9.352072 5.086559 2.591445 8.114397 24 C 6.333302 8.483411 4.247801 3.510766 7.293762 25 C 5.497734 7.681008 2.867045 4.833027 6.595620 26 C 4.046148 4.374294 4.428892 11.355112 4.672030 27 C 4.425004 4.466758 5.189290 11.529596 4.794690 28 C 5.516572 5.054156 6.538649 12.845460 5.653756 29 C 6.208686 5.531412 7.209824 13.931129 6.336045 30 C 5.945549 5.452644 6.688141 13.797028 6.243209 31 C 4.932902 4.895928 5.361834 12.574541 5.462015 32 H 2.099364 2.149293 6.311763 9.590172 1.081614 33 H 3.231098 2.147083 6.148210 12.258962 3.143907 34 H 3.201823 4.964674 1.937978 8.169615 4.325840 35 H 5.080482 6.137192 3.321330 10.944400 6.141040 36 H 6.853718 8.903599 3.348551 7.711439 8.154752 37 H 6.862288 9.081682 4.070845 5.633876 8.060677 38 H 8.054101 10.286646 5.833981 3.487585 9.081660 39 H 6.598345 8.626112 4.888256 3.493141 7.434379 40 H 5.089099 7.160020 2.518049 5.648465 6.162202 41 H 4.207411 4.510714 4.934043 10.724498 4.581911 42 H 7.157986 6.259549 8.283496 14.934047 7.164500 43 H 6.741354 6.134154 7.447119 14.706838 7.016228 44 H 3.253877 3.964118 4.089463 10.979832 4.115339 45 H 2.503597 4.182480 2.757606 9.222773 3.736336 46 H 5.620927 6.929854 2.987808 9.629780 6.638847 47 H 6.624319 7.908855 3.466992 10.530749 7.727014 48 H 6.082203 6.931861 4.177768 11.319931 6.979252 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370255 1.552564 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877240 3.914918 2.558623 1.532847 0.000000 16 C 5.440087 2.965333 2.519975 1.503001 2.479399 17 C 7.201095 4.781616 4.814272 3.912139 4.671077 18 C 6.654102 4.379662 4.269156 3.668532 4.344413 19 C 10.347392 8.967272 8.931528 8.917521 9.256038 20 C 7.363520 5.360693 5.283152 4.931261 5.474576 21 C 8.356908 6.405066 6.528740 6.143634 6.764494 22 C 9.233426 7.485486 7.595827 7.341339 7.878816 23 C 9.229271 7.676554 7.630750 7.540172 7.927125 24 C 8.337885 6.830232 6.598494 6.595053 6.865496 25 C 7.362364 5.630357 5.342164 5.233172 5.556349 26 C 3.298432 2.513576 1.523528 2.534453 2.996347 27 C 3.698454 3.578586 2.531648 3.620541 3.664082 28 C 4.368060 4.719049 3.806486 4.768239 4.659172 29 C 4.692157 5.078044 4.349579 5.121791 5.098802 30 C 4.377436 4.391277 3.848008 4.420004 4.640079 31 C 3.687267 3.108496 2.562034 3.122623 3.617292 32 H 3.127963 4.450960 5.212209 6.617678 7.616835 33 H 1.081244 2.861087 3.568685 4.865850 5.897345 34 H 4.335517 2.645418 1.922150 2.490588 3.086368 35 H 4.918222 2.741257 2.168082 1.093866 2.154942 36 H 8.121815 5.739966 5.873594 4.948499 5.670575 37 H 8.604437 6.557667 6.819680 6.309635 7.042759 38 H 10.074218 8.348369 8.558700 8.273512 8.858485 39 H 8.582832 7.287317 6.940324 7.071506 7.207850 40 H 6.806390 5.139029 4.622415 4.606704 4.783162 41 H 3.970060 3.816289 2.721735 3.860950 3.815906 42 H 5.524758 6.125768 5.433381 6.173119 6.063905 43 H 5.035337 5.072336 4.697070 5.094410 5.353363 44 H 2.733562 1.091619 2.187427 2.819845 4.228804 45 H 3.303256 1.091623 2.176916 2.727261 4.170428 46 H 6.043565 4.214330 2.777251 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238081 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716787 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761913 2.452557 2.423086 25 C 4.156200 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241351 5.754903 10.299051 6.765070 27 C 4.871046 7.235788 6.555914 10.538421 7.375724 28 C 6.125459 8.527672 7.908387 11.874836 8.755639 29 C 6.573441 8.982845 8.551299 12.920843 9.549410 30 C 5.867105 8.209156 7.960239 12.735999 9.093681 31 C 4.524968 6.847033 6.606920 11.493034 7.764079 32 H 6.734748 7.891965 7.002979 8.832975 7.088783 33 H 5.726398 7.627636 7.211640 11.267978 8.068055 34 H 2.449424 4.198631 3.183607 7.107942 3.791403 35 H 2.118424 4.258760 4.329378 9.799961 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826445 2.740037 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030594 2.683483 4.593669 2.150349 41 H 4.889200 7.135493 6.279333 9.776347 6.912612 42 H 7.638201 10.049926 9.628217 13.939477 10.620298 43 H 6.511047 8.766989 8.659815 13.627679 9.867904 44 H 3.387572 5.143053 5.010765 9.886221 6.130943 45 H 2.546517 3.913587 3.528535 8.130971 4.476568 46 H 2.764271 4.797616 4.187035 8.566530 5.081481 47 H 2.690364 4.481621 4.391709 9.422120 5.575195 48 H 3.434141 5.704544 5.400858 10.235462 6.522961 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385693 0.000000 26 C 8.037228 9.080058 9.037083 7.928962 6.716743 27 C 8.706965 9.616781 9.374743 8.153593 7.066745 28 C 10.089826 11.000331 10.734774 9.492221 8.429246 29 C 10.846851 11.857053 11.718212 10.530595 9.386329 30 C 10.325549 11.435323 11.459010 10.365916 9.133213 31 C 8.970782 10.103984 10.188214 9.146902 7.882881 32 H 7.861690 8.307897 8.037703 7.274479 6.769112 33 H 9.091133 10.051070 10.100837 9.189791 8.135158 34 H 5.119835 6.011391 5.855895 4.737719 3.548372 35 H 6.800506 8.070181 8.399376 7.541770 6.166713 36 H 2.929314 4.249264 5.271655 5.283900 4.287895 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261558 9.056717 8.683341 7.410327 6.424780 42 H 11.924527 12.923864 12.756459 11.548443 10.425880 43 H 11.052985 12.215001 12.322071 11.275169 10.009869 44 H 7.096899 8.254987 8.566860 7.787635 6.550956 45 H 5.418822 6.521254 6.821035 6.100078 4.907603 46 H 6.437413 7.422772 7.300732 6.143322 4.914392 47 H 6.772017 7.925764 8.079178 7.113934 5.803934 48 H 7.827756 8.929300 8.928952 7.816109 6.534935 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647221 5.636849 6.471321 7.242323 7.251147 33 H 3.123083 3.608442 4.018118 4.037107 3.598052 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758814 4.037039 4.994118 5.048803 4.095581 36 H 7.295112 8.311708 9.598272 10.022412 9.203775 37 H 8.338209 9.148788 10.518098 11.161033 10.515386 38 H 10.058915 10.640932 12.026495 12.853675 12.385901 39 H 8.153780 8.194019 9.479197 10.610450 10.587410 40 H 5.895891 6.129871 7.470253 8.476675 8.315500 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730377 3.975646 4.912009 4.967086 4.035600 45 H 3.459159 4.487461 5.711465 6.131594 5.426063 46 H 3.320649 3.653160 4.737580 5.443662 5.226031 47 H 4.006111 4.725817 5.640494 5.962558 5.409018 48 H 2.663563 3.188114 3.927903 4.238659 3.852737 31 32 33 34 35 31 C 0.000000 32 H 6.504184 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433067 4.956611 4.914204 0.000000 35 H 2.824331 7.117137 4.793915 3.491829 0.000000 36 H 7.844011 8.692564 8.555354 5.240101 5.202170 37 H 9.137892 8.320824 9.275996 5.648742 6.813217 38 H 11.038858 9.063670 10.896964 7.035381 8.940040 39 H 9.445019 7.327674 9.456992 5.023208 8.080629 40 H 7.124002 6.406560 7.537664 2.760429 5.623166 41 H 3.368442 5.282130 4.153916 3.166233 4.518355 42 H 3.389593 8.028390 4.804103 6.929048 6.056311 43 H 2.135144 8.044070 4.123788 6.554276 4.566893 44 H 2.794771 5.150977 2.700707 3.634145 2.571263 45 H 4.099356 4.583045 3.797442 2.546996 3.019459 46 H 4.247875 7.381626 6.215915 2.660794 3.061638 47 H 4.429015 8.571898 6.826810 3.898466 2.516650 48 H 3.068098 7.874349 5.718254 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308838 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298469 4.957222 4.301648 0.000000 40 H 4.759025 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814414 10.102540 7.348733 5.443058 42 H 11.085500 12.244331 13.925679 11.587150 9.496192 43 H 9.711956 11.159218 13.134147 11.549248 9.234225 44 H 6.034621 7.108956 9.064619 8.301755 6.104142 45 H 4.819525 5.519812 7.341675 6.672048 4.591710 46 H 5.809211 6.874057 8.448863 6.369936 4.033768 47 H 5.372318 6.959515 8.856119 7.532520 5.145990 48 H 6.701101 8.107865 9.919504 8.081796 5.695883 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966547 4.514990 0.000000 45 H 4.563344 7.190332 6.075218 1.773788 0.000000 46 H 3.492211 6.400032 6.061600 4.762855 4.396055 47 H 4.894148 6.877859 5.989440 4.917830 4.818015 48 H 3.550421 5.136687 4.551152 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724231 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152564484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000021 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3133 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2098 284. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000496 -0.000001063 -0.000000735 2 9 0.000000004 -0.000000168 -0.000000268 3 9 0.000001136 0.000001305 0.000000394 4 8 0.000000638 0.000000310 -0.000000483 5 7 -0.000000906 0.000000898 0.000000190 6 7 -0.000000375 0.000000162 0.000000846 7 7 -0.000000844 0.000000820 0.000001029 8 7 -0.000000388 -0.000000214 -0.000000598 9 7 -0.000000292 -0.000000164 -0.000000040 10 6 -0.000000714 0.000000616 0.000001187 11 6 -0.000000988 -0.000000049 0.000001026 12 6 -0.000000215 -0.000000603 -0.000000008 13 6 -0.000000423 0.000000968 0.000000025 14 6 0.000000302 -0.000000360 -0.000000532 15 6 0.000000778 -0.000000205 -0.000000409 16 6 0.000000729 -0.000000583 -0.000000376 17 6 -0.000000138 -0.000000756 -0.000000957 18 6 -0.000000026 -0.000000955 -0.000000093 19 6 -0.000000151 -0.000000323 0.000000057 20 6 -0.000000128 -0.000000541 -0.000000297 21 6 -0.000000450 -0.000000782 -0.000000816 22 6 -0.000000061 -0.000000879 -0.000000403 23 6 -0.000000422 -0.000000271 -0.000000045 24 6 -0.000000105 -0.000000047 -0.000000139 25 6 0.000000087 -0.000000197 -0.000000118 26 6 0.000000552 0.000000136 0.000000197 27 6 0.000000535 0.000000736 0.000000380 28 6 0.000000212 0.000001180 0.000000653 29 6 0.000000830 0.000000738 0.000000177 30 6 0.000000353 0.000000423 0.000000214 31 6 0.000000026 0.000000491 0.000000055 32 1 -0.000000878 0.000000821 0.000001279 33 1 -0.000000543 0.000000482 0.000000848 34 1 0.000000047 -0.000000057 0.000000583 35 1 0.000000110 -0.000000440 -0.000000392 36 1 -0.000000249 -0.000001328 -0.000000808 37 1 -0.000000586 -0.000001080 -0.000000536 38 1 -0.000000600 -0.000000938 -0.000000378 39 1 0.000000214 0.000000188 0.000000084 40 1 0.000000232 0.000000031 -0.000000153 41 1 0.000000621 0.000000878 0.000000341 42 1 0.000000730 0.000001020 0.000000434 43 1 0.000000291 0.000000315 0.000000101 44 1 -0.000000473 -0.000000217 0.000000069 45 1 -0.000000576 -0.000000139 0.000000274 46 1 0.000000852 0.000000107 -0.000000535 47 1 0.000000829 -0.000000358 -0.000000856 48 1 0.000000918 0.000000090 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000115 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 38 DE= 5.00D-12 DEPred=-1.70D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00242 0.00318 0.00359 0.00773 Eigenvalues --- 0.00939 0.01003 0.01349 0.01482 0.01632 Eigenvalues --- 0.01804 0.01882 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02192 Eigenvalues --- 0.02199 0.02212 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02260 0.02269 0.02272 0.02349 Eigenvalues --- 0.02393 0.02485 0.02543 0.03168 0.04477 Eigenvalues --- 0.04735 0.04900 0.05182 0.05379 0.05563 Eigenvalues --- 0.05624 0.05944 0.06489 0.06860 0.07224 Eigenvalues --- 0.07505 0.08352 0.08913 0.09617 0.12734 Eigenvalues --- 0.14816 0.15423 0.15861 0.15867 0.15927 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16091 0.16125 0.16710 0.18517 Eigenvalues --- 0.19210 0.19624 0.20930 0.21763 0.21958 Eigenvalues --- 0.22166 0.22903 0.22943 0.23497 0.23699 Eigenvalues --- 0.23926 0.24335 0.24614 0.24898 0.24976 Eigenvalues --- 0.25052 0.25154 0.25257 0.25851 0.26808 Eigenvalues --- 0.28066 0.29191 0.30096 0.30453 0.30992 Eigenvalues --- 0.32871 0.33689 0.33901 0.34442 0.34513 Eigenvalues --- 0.34593 0.34691 0.34799 0.35086 0.35332 Eigenvalues --- 0.35419 0.35464 0.35476 0.35493 0.35510 Eigenvalues --- 0.35735 0.35918 0.35976 0.36261 0.36399 Eigenvalues --- 0.39258 0.39726 0.41255 0.41797 0.42417 Eigenvalues --- 0.43082 0.44460 0.45349 0.45569 0.46694 Eigenvalues --- 0.46830 0.47027 0.47511 0.47704 0.47813 Eigenvalues --- 0.48127 0.48658 0.50029 0.50609 0.52342 Eigenvalues --- 0.53278 0.54405 0.54455 0.56226 0.59504 Eigenvalues --- 0.63484 0.66409 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.55845626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29796436D-03 Quartic linear search produced a step of -0.48373. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 -0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A39 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0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.203741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973197 6.686263 2 9 0 -2.017049 10.803563 2.800266 3 9 0 2.367678 9.393037 -0.053804 4 8 0 1.083261 8.432203 4.456982 5 7 0 1.115176 11.191247 5.098507 6 7 0 2.098565 10.919088 5.979727 7 7 0 2.727780 12.578461 4.577382 8 7 0 -0.485003 7.382062 6.489159 9 7 0 3.758859 4.215573 11.981486 10 6 0 3.039450 11.775677 5.626292 11 6 0 1.508629 12.177229 4.271047 12 6 0 -0.112513 10.433356 5.107231 13 6 0 -0.056904 9.194243 4.173443 14 6 0 -1.349259 8.335520 4.372092 15 6 0 -1.353011 7.109457 3.452105 16 6 0 -1.469540 7.890085 5.802522 17 6 0 -2.182038 7.279759 8.045875 18 6 0 -0.861748 7.036276 7.768034 19 6 0 2.977929 4.697894 11.268852 20 6 0 0.125392 6.445017 8.681238 21 6 0 -0.112225 6.373125 10.060938 22 6 0 0.817151 5.799503 10.912010 23 6 0 2.015265 5.289632 10.393449 24 6 0 2.268023 5.364701 9.017978 25 6 0 1.329359 5.937641 8.174892 26 6 0 0.057226 9.651101 2.724516 27 6 0 1.174569 9.305662 1.964303 28 6 0 1.282516 9.740928 0.652588 29 6 0 0.310020 10.521386 0.047563 30 6 0 -0.809294 10.873660 0.794001 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984007 11.826372 6.150823 33 1 0 0.881866 12.566859 3.480829 34 1 0 0.929519 8.011450 5.323502 35 1 0 -2.212382 8.964084 4.134462 36 1 0 -2.732094 7.071772 8.952306 37 1 0 -1.024543 6.785474 10.479741 38 1 0 0.627207 5.750499 11.978815 39 1 0 3.196457 4.971517 8.617816 40 1 0 1.520108 5.990639 7.108881 41 1 0 1.954784 8.699932 2.408052 42 1 0 0.430100 10.843366 -0.980666 43 1 0 -1.602563 11.481865 0.373418 44 1 0 -0.937592 11.088660 4.821828 45 1 0 -0.264832 10.108363 6.138162 46 1 0 -0.464720 6.500493 3.634441 47 1 0 -2.240790 6.497992 3.633349 48 1 0 -1.355324 7.415918 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899468 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431372 3.904234 5.598985 2.832825 0.000000 6 N 5.897991 5.201980 6.229346 3.087748 1.348211 7 N 7.617670 5.368595 5.632449 4.462107 2.190074 8 N 2.554128 5.259445 7.415671 2.773444 4.359401 9 N 9.344969 12.690845 13.175346 9.030889 10.150099 10 C 7.183261 5.873638 6.196107 4.046330 2.079170 11 C 6.594942 4.059626 5.214789 3.773689 1.345978 12 C 4.082283 3.014365 5.819784 2.420188 1.442809 13 C 4.030450 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714097 3.809496 5.599078 2.948705 5.046147 16 C 1.736434 4.219202 7.160982 2.936182 4.251361 17 C 1.713962 6.321458 9.527364 4.987029 5.904096 18 C 2.541439 6.340812 8.784342 4.085920 5.319623 19 C 8.185960 11.573503 12.272706 7.996025 9.149134 20 C 3.980823 7.627110 9.487867 4.765581 6.028460 21 C 4.697830 8.716335 10.843330 6.088786 7.024710 22 C 6.071532 9.943525 11.643311 6.976339 7.934516 23 C 6.761468 10.213688 11.229747 6.781300 7.979702 24 C 6.292359 9.306073 9.926462 5.622803 7.116175 25 C 4.977435 7.985127 8.984949 4.484000 6.091830 26 C 5.256067 2.374137 3.622685 2.353699 3.021116 27 C 6.417412 3.623392 2.346040 2.642861 3.658168 28 C 7.585883 4.077848 1.340745 4.028136 4.679489 29 C 7.827606 3.615557 2.348916 4.940199 5.158394 30 C 6.911251 2.342795 3.606130 4.791650 4.725803 31 C 5.591030 1.354064 4.064782 3.681009 3.695392 32 H 7.961156 6.948744 6.857917 4.775333 3.121048 33 H 6.793488 3.460648 4.977391 4.253095 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193149 35 H 2.838204 2.280771 6.221136 3.353831 4.118529 36 H 2.449561 7.230846 10.606883 6.051086 6.828128 37 H 4.422071 8.723786 11.369350 6.590006 7.276463 38 H 6.770048 10.806077 12.691778 7.998593 8.785129 39 H 7.118075 9.748708 9.769018 5.809861 7.443273 40 H 4.919147 7.364772 7.974881 3.631065 5.590339 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861473 4.503951 2.591667 5.984007 6.127536 43 H 7.349197 2.553719 4.506499 5.761040 5.458665 44 H 4.156954 2.309377 6.129579 3.357636 2.073869 45 H 3.483362 3.833421 6.766258 2.730061 2.039104 46 H 4.209353 4.649945 5.476536 2.608510 5.161660 47 H 3.466496 4.391130 6.573763 3.933047 5.952801 48 H 4.608310 3.474433 4.879198 3.346279 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409636 6.401518 0.000000 9 N 9.149580 11.217032 7.629068 0.000000 10 C 1.320578 1.357134 5.698260 9.902587 0.000000 11 C 2.202392 1.319530 5.646965 11.309394 2.083591 12 C 2.426118 3.598539 3.370292 10.045085 3.464986 13 C 3.299060 4.401200 2.971499 10.015625 4.285089 14 C 4.598565 5.887864 2.477497 10.048369 5.715634 15 C 5.728485 6.915860 3.170402 10.356453 6.767158 16 C 4.683763 6.410877 1.303407 8.889195 5.954820 17 C 5.986422 8.013302 2.305159 7.757096 7.302849 18 C 5.199781 7.333539 1.377326 6.859996 6.501410 19 C 8.212880 10.341262 6.483990 1.162038 9.051922 20 C 5.586491 7.825164 2.460863 5.391117 6.800027 21 C 6.496896 8.754497 3.730218 4.829993 7.667250 22 C 7.223544 9.472713 4.874598 3.508028 8.282034 23 C 7.153926 9.352078 5.086559 2.591445 8.114402 24 C 6.333317 8.483431 4.247802 3.510765 7.293782 25 C 5.497749 7.681026 2.867047 4.833027 6.595638 26 C 4.046140 4.374289 4.428892 11.355111 4.672022 27 C 4.424990 4.466751 5.189290 11.529593 4.794677 28 C 5.516557 5.054146 6.538649 12.845457 5.653738 29 C 6.208674 5.531400 7.209825 13.931127 6.336029 30 C 5.945541 5.452633 6.688142 13.797028 6.243197 31 C 4.932896 4.895921 5.361836 12.574542 5.462007 32 H 2.099364 2.149293 6.311768 9.590183 1.081614 33 H 3.231099 2.147082 6.148211 12.258966 3.143907 34 H 3.201821 4.964678 1.937978 8.169615 4.325841 35 H 5.080483 6.137190 3.321330 10.944399 6.141039 36 H 6.853709 8.903584 3.348550 7.711438 8.154742 37 H 6.862266 9.081656 4.070843 5.633877 8.060653 38 H 8.054083 10.286627 5.833980 3.487585 9.081643 39 H 6.598370 8.626145 4.888257 3.493140 7.434411 40 H 5.089126 7.160053 2.518051 5.648465 6.162235 41 H 4.207396 4.510710 4.934043 10.724496 4.581897 42 H 7.157973 6.259536 8.283497 14.934044 7.164483 43 H 6.741347 6.134142 7.447121 14.706838 7.016217 44 H 3.253879 3.964116 4.089461 10.979831 4.115340 45 H 2.503602 4.182481 2.757605 9.222771 3.736339 46 H 5.620923 6.929855 2.987807 9.629779 6.638844 47 H 6.624317 7.908855 3.466990 10.530747 7.727013 48 H 6.082199 6.931861 4.177766 11.319929 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965330 2.519974 1.503001 2.479399 17 C 7.201081 4.781604 4.814267 3.912139 4.671082 18 C 6.654097 4.379655 4.269154 3.668532 4.344415 19 C 10.347396 8.967271 8.931528 8.917521 9.256037 20 C 7.363517 5.360688 5.283151 4.931261 5.474576 21 C 8.356892 6.405052 6.528734 6.143632 6.764496 22 C 9.233414 7.485475 7.595822 7.341338 7.878817 23 C 9.229274 7.676551 7.630750 7.540172 7.927124 24 C 8.337900 6.830238 6.598499 6.595054 6.865493 25 C 7.362378 5.630363 5.342169 5.233173 5.556346 26 C 3.298432 2.513576 1.523527 2.534455 2.996350 27 C 3.698454 3.578584 2.531648 3.620542 3.664087 28 C 4.368058 4.719047 3.806486 4.768241 4.659178 29 C 4.692153 5.078043 4.349579 5.121794 5.098808 30 C 4.377431 4.391278 3.848008 4.420006 4.640084 31 C 3.687263 3.108497 2.562035 3.122626 3.617296 32 H 3.127963 4.450961 5.212206 6.617678 7.616832 33 H 1.081243 2.861085 3.568689 4.865851 5.897351 34 H 4.335522 2.645417 1.922151 2.490588 3.086367 35 H 4.918219 2.741257 2.168082 1.093867 2.154942 36 H 8.121798 5.739952 5.873589 4.948500 5.670581 37 H 8.604410 6.557645 6.819669 6.309632 7.042764 38 H 10.074198 8.348353 8.558692 8.273511 8.858488 39 H 8.582859 7.287330 6.940333 7.071508 7.207844 40 H 6.806418 5.139045 4.622427 4.606706 4.783155 41 H 3.970063 3.816286 2.721735 3.860952 3.815910 42 H 5.524754 6.125767 5.433381 6.173121 6.063912 43 H 5.035330 5.072337 4.697070 5.094413 5.353367 44 H 2.733558 1.091619 2.187425 2.819843 4.228803 45 H 3.303255 1.091623 2.176917 2.727262 4.170428 46 H 6.043568 4.214329 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299051 6.765069 27 C 4.871047 7.235786 6.555913 10.538419 7.375722 28 C 6.125460 8.527671 7.908387 11.874834 8.755637 29 C 6.573442 8.982845 8.551299 12.920842 9.549409 30 C 5.867106 8.209155 7.960239 12.735999 9.093680 31 C 4.524969 6.847031 6.606920 11.493035 7.764079 32 H 6.734749 7.891960 7.002980 8.832985 7.088786 33 H 5.726394 7.627620 7.211634 11.267982 8.068052 34 H 2.449423 4.198628 3.183605 7.107942 3.791402 35 H 2.118423 4.258758 4.329377 9.799961 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279332 9.776345 6.912610 42 H 7.638203 10.049925 9.628217 13.939475 10.620297 43 H 6.511048 8.766988 8.659816 13.627680 9.867904 44 H 3.387567 5.143039 5.010758 9.886218 6.130937 45 H 2.546514 3.913573 3.528528 8.130969 4.476562 46 H 2.764273 4.797623 4.187038 8.566530 5.081483 47 H 2.690365 4.481628 4.391712 9.422118 5.575196 48 H 3.434141 5.704548 5.400859 10.235462 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080052 9.037082 7.928966 6.716748 27 C 8.706957 9.616775 9.374741 8.153596 7.066749 28 C 10.089819 11.000324 10.734772 9.492224 8.429249 29 C 10.846845 11.857048 11.718211 10.530599 9.386333 30 C 10.325543 11.435318 11.459010 10.365920 9.133218 31 C 8.970777 10.103979 10.188214 9.146907 7.882886 32 H 7.861681 8.307890 8.037711 7.274502 6.769133 33 H 9.091117 10.051057 10.100839 9.189806 8.135171 34 H 5.119829 6.011386 5.855895 4.737724 3.548378 35 H 6.800504 8.070180 8.399376 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056710 8.683338 7.410330 6.424784 42 H 11.924521 12.923858 12.756457 11.548446 10.425884 43 H 11.052980 12.214997 12.322071 11.275173 10.009874 44 H 7.096885 8.254975 8.566857 7.787640 6.550961 45 H 5.418807 6.521241 6.821032 6.100083 4.907610 46 H 6.437417 7.422775 7.300732 6.143319 4.914388 47 H 6.772022 7.925768 8.079176 7.113928 5.803927 48 H 7.827757 8.929301 8.928951 7.816106 6.534933 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647211 5.636831 6.471299 7.242303 7.251133 33 H 3.123089 3.608453 4.018128 4.037113 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758816 4.037041 4.994121 5.048807 4.095585 36 H 7.295108 8.311706 9.598270 10.022412 9.203774 37 H 8.338199 9.148777 10.518087 11.161023 10.515377 38 H 10.058907 10.640922 12.026486 12.853667 12.385894 39 H 8.153788 8.194027 9.479204 10.610458 10.587418 40 H 5.895901 6.129881 7.470263 8.476685 8.315510 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730377 3.975645 4.912008 4.967086 4.035601 45 H 3.459160 4.487460 5.711463 6.131594 5.426064 46 H 3.320651 3.653163 4.737584 5.443666 5.226034 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188120 3.927911 4.238666 3.852743 31 32 33 34 35 31 C 0.000000 32 H 6.504174 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956610 4.914211 0.000000 35 H 2.824334 7.117137 4.793912 3.491829 0.000000 36 H 7.844009 8.692556 8.555334 5.240098 5.202169 37 H 9.137883 8.320803 9.275968 5.648733 6.813213 38 H 11.038851 9.063654 10.896944 7.035374 8.940037 39 H 9.445028 7.327710 9.457019 5.023217 8.080631 40 H 7.124012 6.406594 7.537691 2.760444 5.623169 41 H 3.368442 5.282111 4.153929 3.166231 4.518357 42 H 3.389593 8.028368 4.804109 6.929047 6.056315 43 H 2.135144 8.044057 4.123785 6.554277 4.566897 44 H 2.794771 5.150978 2.700700 3.634144 2.571261 45 H 4.099357 4.583050 3.797439 2.546996 3.019460 46 H 4.247878 7.381621 6.215922 2.660793 3.061638 47 H 4.429020 8.571896 6.826814 3.898465 2.516651 48 H 3.068102 7.874344 5.718261 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957221 4.301647 0.000000 40 H 4.759022 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814403 10.102530 7.348741 5.443069 42 H 11.085500 12.244321 13.925670 11.587157 9.496201 43 H 9.711955 11.159209 13.134141 11.549256 9.234234 44 H 6.034606 7.108934 9.064602 8.301766 6.104155 45 H 4.819509 5.519788 7.341658 6.672061 4.591726 46 H 5.809219 6.874063 8.448867 6.369930 4.033760 47 H 5.372328 6.959525 8.856125 7.532509 5.145977 48 H 6.701106 8.107868 9.919506 8.081792 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966548 4.514991 0.000000 45 H 4.563342 7.190332 6.075220 1.773787 0.000000 46 H 3.492215 6.400036 6.061602 4.762853 4.396055 47 H 4.894153 6.877867 5.989446 4.917828 4.818015 48 H 3.550427 5.136695 4.551157 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0155433804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000011 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000194 -0.000000964 -0.000000779 2 9 -0.000000005 -0.000000162 -0.000000124 3 9 0.000000952 0.000001345 0.000000516 4 8 0.000000192 0.000000306 0.000000183 5 7 -0.000000462 0.000000415 0.000000411 6 7 -0.000000796 0.000000295 0.000000681 7 7 -0.000000858 0.000000870 0.000000956 8 7 0.000000013 -0.000000357 -0.000000299 9 7 -0.000000208 -0.000000213 0.000000070 10 6 -0.000000764 0.000000551 0.000001189 11 6 -0.000000865 0.000000310 0.000000967 12 6 -0.000000389 -0.000000091 0.000000243 13 6 0.000000005 0.000000278 0.000000001 14 6 0.000000242 -0.000000218 -0.000000390 15 6 0.000000792 -0.000000091 -0.000000568 16 6 0.000000225 -0.000000479 -0.000000477 17 6 -0.000000192 -0.000001062 -0.000000711 18 6 -0.000000035 -0.000000666 -0.000000486 19 6 -0.000000402 -0.000000168 -0.000000212 20 6 -0.000000150 -0.000000570 -0.000000384 21 6 -0.000000393 -0.000000791 -0.000000478 22 6 -0.000000324 -0.000000819 -0.000000339 23 6 -0.000000174 -0.000000378 -0.000000133 24 6 0.000000029 -0.000000058 -0.000000042 25 6 0.000000075 -0.000000231 -0.000000168 26 6 0.000000317 0.000000340 0.000000131 27 6 0.000000490 0.000000780 0.000000300 28 6 0.000000577 0.000001030 0.000000439 29 6 0.000000624 0.000000827 0.000000300 30 6 0.000000388 0.000000444 0.000000125 31 6 0.000000249 0.000000195 0.000000074 32 1 -0.000000908 0.000000810 0.000001270 33 1 -0.000000521 0.000000429 0.000000805 34 1 0.000000185 0.000000139 0.000000034 35 1 0.000000140 -0.000000478 -0.000000459 36 1 -0.000000349 -0.000001332 -0.000000844 37 1 -0.000000603 -0.000001116 -0.000000543 38 1 -0.000000657 -0.000000949 -0.000000391 39 1 0.000000218 0.000000222 0.000000027 40 1 0.000000282 0.000000054 -0.000000149 41 1 0.000000587 0.000000878 0.000000339 42 1 0.000000729 0.000001030 0.000000394 43 1 0.000000301 0.000000322 0.000000077 44 1 -0.000000474 -0.000000271 0.000000147 45 1 -0.000000522 -0.000000194 0.000000123 46 1 0.000000863 0.000000074 -0.000000472 47 1 0.000000863 -0.000000344 -0.000000849 48 1 0.000000907 0.000000057 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000549 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 0.000000037 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 39 DE= 1.00D-11 DEPred=-2.20D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00237 0.00317 0.00353 0.00768 Eigenvalues --- 0.00936 0.01026 0.01311 0.01519 0.01633 Eigenvalues --- 0.01804 0.01881 0.02032 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02202 0.02212 0.02219 0.02229 0.02238 Eigenvalues --- 0.02244 0.02259 0.02268 0.02273 0.02362 Eigenvalues --- 0.02392 0.02481 0.02542 0.03158 0.04486 Eigenvalues --- 0.04738 0.04858 0.05186 0.05407 0.05564 Eigenvalues --- 0.05625 0.05976 0.06495 0.06897 0.07334 Eigenvalues --- 0.07601 0.08354 0.08912 0.09621 0.12746 Eigenvalues --- 0.14947 0.15507 0.15826 0.15896 0.15929 Eigenvalues --- 0.15997 0.15998 0.16001 0.16006 0.16008 Eigenvalues --- 0.16013 0.16094 0.16125 0.16707 0.18641 Eigenvalues --- 0.19192 0.19778 0.20822 0.21728 0.21967 Eigenvalues --- 0.22185 0.22906 0.22958 0.23479 0.23704 Eigenvalues --- 0.23931 0.24451 0.24627 0.24910 0.24970 Eigenvalues --- 0.25065 0.25174 0.25265 0.25853 0.26805 Eigenvalues --- 0.28092 0.29204 0.30262 0.30517 0.31090 Eigenvalues --- 0.32969 0.33610 0.33903 0.34440 0.34510 Eigenvalues --- 0.34588 0.34690 0.34799 0.35101 0.35331 Eigenvalues --- 0.35419 0.35464 0.35477 0.35490 0.35510 Eigenvalues --- 0.35751 0.35906 0.35978 0.36225 0.36391 Eigenvalues --- 0.39244 0.39711 0.41168 0.41775 0.42414 Eigenvalues --- 0.43150 0.44462 0.45550 0.45634 0.46726 Eigenvalues --- 0.46865 0.47048 0.47597 0.47725 0.47919 Eigenvalues --- 0.48135 0.48654 0.50292 0.50732 0.52326 Eigenvalues --- 0.53575 0.54458 0.54721 0.56256 0.59538 Eigenvalues --- 0.63557 0.66541 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.50610567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95233962D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 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D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.955710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686266 2 9 0 -2.017045 10.803563 2.800269 3 9 0 2.367682 9.393035 -0.053801 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115173 11.191258 5.098499 6 7 0 2.098577 10.919100 5.979703 7 7 0 2.727757 12.578491 4.577362 8 7 0 -0.485001 7.382061 6.489162 9 7 0 3.758845 4.215548 11.981488 10 6 0 3.039450 11.775701 5.626262 11 6 0 1.508605 12.177251 4.271042 12 6 0 -0.112510 10.433356 5.107234 13 6 0 -0.056900 9.194244 4.173447 14 6 0 -1.349253 8.335518 4.372094 15 6 0 -1.353000 7.109453 3.452110 16 6 0 -1.469536 7.890086 5.802525 17 6 0 -2.182036 7.279764 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977918 4.697873 11.268854 20 6 0 0.125390 6.445013 8.681241 21 6 0 -0.112224 6.373129 10.060942 22 6 0 0.817149 5.799501 10.912013 23 6 0 2.015257 5.289617 10.393451 24 6 0 2.268012 5.364679 9.017979 25 6 0 1.329351 5.937624 8.174894 26 6 0 0.057231 9.651102 2.724519 27 6 0 1.174573 9.305663 1.964307 28 6 0 1.282519 9.740927 0.652591 29 6 0 0.310023 10.521384 0.047565 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914873 10.437471 2.104077 32 1 0 3.984013 11.826400 6.150779 33 1 0 0.881827 12.566881 3.480837 34 1 0 0.929524 8.011449 5.323504 35 1 0 -2.212378 8.964080 4.134461 36 1 0 -2.732092 7.071779 8.952309 37 1 0 -1.024536 6.785489 10.479745 38 1 0 0.627207 5.750503 11.978819 39 1 0 3.196442 4.971485 8.617817 40 1 0 1.520098 5.990617 7.108881 41 1 0 1.954789 8.699934 2.408056 42 1 0 0.430102 10.843362 -0.980665 43 1 0 -1.602560 11.481862 0.373420 44 1 0 -0.937596 11.088654 4.821838 45 1 0 -0.264818 10.108363 6.138167 46 1 0 -0.464710 6.500490 3.634453 47 1 0 -2.240780 6.497990 3.633351 48 1 0 -1.355307 7.415912 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904224 5.598981 2.832831 0.000000 6 N 5.898003 5.201970 6.229323 3.087745 1.348211 7 N 7.617669 5.368573 5.632447 4.462122 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359413 9 N 9.344968 12.690849 13.175352 9.030895 10.150126 10 C 7.183270 5.873621 6.196086 4.046335 2.079170 11 C 6.594934 4.059606 5.214800 3.773706 1.345978 12 C 4.082277 3.014365 5.819786 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875585 2.435920 3.841394 15 C 3.714101 3.809501 5.599075 2.948701 5.046148 16 C 1.736434 4.219201 7.160982 2.936182 4.251365 17 C 1.713962 6.321455 9.527363 4.987030 5.904101 18 C 2.541439 6.340811 8.784343 4.085922 5.319635 19 C 8.185959 11.573506 12.272712 7.996030 9.149161 20 C 3.980823 7.627111 9.487870 4.765584 6.028478 21 C 4.697830 8.716333 10.843330 6.088786 7.024721 22 C 6.071532 9.943525 11.643313 6.976341 7.934532 23 C 6.761467 10.213691 11.229752 6.781304 7.979726 24 C 6.292359 9.306078 9.926469 5.622811 7.116205 25 C 4.977434 7.985131 8.984955 4.484009 6.091859 26 C 5.256065 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028135 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342795 3.606130 4.791650 4.725793 31 C 5.591027 1.354064 4.064782 3.681009 3.695382 32 H 7.961171 6.948728 6.857887 4.775336 3.121048 33 H 6.793471 3.460625 4.977422 4.253116 2.136264 34 H 4.123366 4.779632 5.735197 0.975462 3.193161 35 H 2.838204 2.280772 6.221133 3.353831 4.118530 36 H 2.449561 7.230844 10.606882 6.051087 6.828133 37 H 4.422072 8.723781 11.369347 6.590003 7.276467 38 H 6.770048 10.806075 12.691778 7.998593 8.785142 39 H 7.118074 9.748715 9.769028 5.809872 7.443309 40 H 4.919146 7.364779 7.974890 3.631078 5.590372 41 H 6.557860 4.511603 2.590678 2.242620 3.761667 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349193 2.553719 4.506499 5.761040 5.458654 44 H 4.156936 2.309379 6.129588 3.357636 2.073868 45 H 3.483364 3.833428 6.766256 2.730056 2.039104 46 H 4.209354 4.649951 5.476539 2.608508 5.161663 47 H 3.466502 4.391132 6.573759 3.933045 5.952802 48 H 4.608314 3.474441 4.879190 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401537 0.000000 9 N 9.149619 11.217087 7.629068 0.000000 10 C 1.320579 1.357135 5.698282 9.902643 0.000000 11 C 2.202392 1.319530 5.646978 11.309433 2.083590 12 C 2.426119 3.598539 3.370293 10.045093 3.464986 13 C 3.299055 4.401203 2.971501 10.015629 4.285087 14 C 4.598568 5.887866 2.477497 10.048368 5.715637 15 C 5.728483 6.915862 3.170398 10.356444 6.767157 16 C 4.683774 6.410883 1.303407 8.889194 5.954831 17 C 5.986442 8.013312 2.305159 7.757095 7.302870 18 C 5.199805 7.333559 1.377326 6.859996 6.501437 19 C 8.212918 10.341314 6.483990 1.162038 9.051977 20 C 5.586522 7.825195 2.460863 5.391117 6.800064 21 C 6.496923 8.754522 3.730217 4.829992 7.667283 22 C 7.223575 9.472747 4.874598 3.508028 8.282074 23 C 7.153963 9.352124 5.086559 2.591445 8.114453 24 C 6.333358 8.483486 4.247802 3.510765 7.293837 25 C 5.497788 7.681073 2.867047 4.833027 6.595688 26 C 4.046125 4.374282 4.428893 11.355116 4.672008 27 C 4.424971 4.466749 5.189291 11.529599 4.794661 28 C 5.516535 5.054138 6.538650 12.845463 5.653717 29 C 6.208653 5.531383 7.209826 13.931133 6.336004 30 C 5.945522 5.452611 6.688143 13.797033 6.243173 31 C 4.932881 4.895902 5.361837 12.574546 5.461988 32 H 2.099365 2.149293 6.311794 9.590252 1.081614 33 H 3.231098 2.147082 6.148220 12.259000 3.143907 34 H 3.201830 4.964699 1.937981 8.169619 4.325857 35 H 5.080487 6.137187 3.321330 10.944400 6.141040 36 H 6.853731 8.903594 3.348550 7.711436 8.154763 37 H 6.862286 9.081669 4.070842 5.633877 8.060677 38 H 8.054111 10.286656 5.833980 3.487585 9.081679 39 H 6.598415 8.626209 4.888258 3.493139 7.434474 40 H 5.089167 7.160106 2.518052 5.648465 6.162287 41 H 4.207379 4.510718 4.934044 10.724502 4.581886 42 H 7.157951 6.259517 8.283497 14.934050 7.164456 43 H 6.741329 6.134116 7.447121 14.706843 7.016192 44 H 3.253881 3.964113 4.089455 10.979832 4.115340 45 H 2.503605 4.182481 2.757608 9.222772 3.736341 46 H 5.620921 6.929865 2.987799 9.629765 6.638847 47 H 6.624319 7.908857 3.466987 10.530738 7.727015 48 H 6.082190 6.931856 4.177762 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201083 4.781601 4.814267 3.912139 4.671082 18 C 6.654108 4.379655 4.269155 3.668531 4.344411 19 C 10.347432 8.967278 8.931533 8.917520 9.256028 20 C 7.363537 5.360690 5.283153 4.931260 5.474571 21 C 8.356905 6.405050 6.528733 6.143631 6.764492 22 C 9.233434 7.485475 7.595823 7.341337 7.878812 23 C 9.229306 7.676557 7.630754 7.540171 7.927116 24 C 8.337940 6.830249 6.598506 6.595054 6.865483 25 C 7.362413 5.630373 5.342176 5.233173 5.556336 26 C 3.298431 2.513576 1.523527 2.534454 2.996351 27 C 3.698462 3.578585 2.531648 3.620541 3.664086 28 C 4.368063 4.719048 3.806485 4.768239 4.659177 29 C 4.692148 5.078045 4.349579 5.121793 5.098808 30 C 4.377418 4.391279 3.848008 4.420006 4.640086 31 C 3.687250 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617681 7.616831 33 H 1.081243 2.861084 3.568697 4.865849 5.897355 34 H 4.335540 2.645419 1.922152 2.490588 3.086362 35 H 4.918214 2.741260 2.168083 1.093866 2.154941 36 H 8.121798 5.739949 5.873588 4.948500 5.670582 37 H 8.604412 6.557637 6.819665 6.309631 7.042762 38 H 10.074213 8.348351 8.558691 8.273510 8.858483 39 H 8.582908 7.287344 6.940342 7.071508 7.207833 40 H 6.806460 5.139059 4.622437 4.606706 4.783143 41 H 3.970079 3.816287 2.721735 3.860951 3.815908 42 H 5.524749 6.125769 5.433381 6.173120 6.063911 43 H 5.035312 5.072338 4.697070 5.094412 5.353370 44 H 2.733554 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727268 4.170431 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501791 3.716788 1.401857 22 C 5.975478 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241347 5.754903 10.299055 6.765071 27 C 4.871046 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982843 8.551299 12.920847 9.549411 30 C 5.867105 8.209153 7.960239 12.736003 9.093682 31 C 4.524968 6.847029 6.606920 11.493039 7.764081 32 H 6.734764 7.891987 7.003013 8.833052 7.088832 33 H 5.726391 7.627612 7.211638 11.268012 8.068065 34 H 2.449424 4.198630 3.183608 7.107946 3.791405 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826443 2.740041 2.728141 4.582627 2.161683 38 H 6.864455 5.069370 4.647674 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049924 9.628217 13.939480 10.620299 43 H 6.511047 8.766985 8.659815 13.627684 9.867905 44 H 3.387557 5.143025 5.010749 9.886219 6.130932 45 H 2.546517 3.913573 3.528529 8.130971 4.476563 46 H 2.764271 4.797619 4.187031 8.566516 5.081473 47 H 2.690366 4.481631 4.391710 9.422109 5.575192 48 H 3.434141 5.704548 5.400856 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037086 7.928973 6.716754 27 C 8.706957 9.616776 9.374745 8.153604 7.066755 28 C 10.089819 11.000325 10.734776 9.492231 8.429255 29 C 10.846845 11.857048 11.718215 10.530606 9.386339 30 C 10.325542 11.435318 11.459013 10.365926 9.133223 31 C 8.970776 10.103980 10.188218 9.146913 7.882891 32 H 7.861724 8.307942 8.037773 7.274568 6.769192 33 H 9.091122 10.051070 10.100865 9.189841 8.135201 34 H 5.119829 6.011388 5.855899 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249264 5.271652 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056712 8.683344 7.410338 6.424792 42 H 11.924520 12.923859 12.756462 11.548452 10.425889 43 H 11.052978 12.214997 12.322074 11.275179 10.009878 44 H 7.096874 8.254968 8.566857 7.787644 6.550964 45 H 5.418803 6.521238 6.821033 6.100088 4.907615 46 H 6.437409 7.422765 7.300720 6.143304 4.914374 47 H 6.772021 7.925765 8.079169 7.113917 5.803918 48 H 7.827753 8.929295 8.928942 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636810 6.471270 7.242272 7.251105 33 H 3.123098 3.608478 4.018152 4.037125 3.598049 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037039 4.994118 5.048804 4.095583 36 H 7.295107 8.311705 9.598269 10.022410 9.203771 37 H 8.338195 9.148774 10.518084 11.161020 10.515373 38 H 10.058906 10.640922 12.026486 12.853666 12.385893 39 H 8.153798 8.194037 9.479214 10.610467 10.587427 40 H 5.895910 6.129891 7.470271 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975651 4.912016 4.967096 4.035609 45 H 3.459160 4.487458 5.711462 6.131595 5.426068 46 H 3.320656 3.653167 4.737588 5.443672 5.226040 47 H 4.006114 4.725820 5.640497 5.962563 5.409023 48 H 2.663566 3.188114 3.927905 4.238665 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956626 4.914230 0.000000 35 H 2.824333 7.117140 4.793903 3.491830 0.000000 36 H 7.844007 8.692587 8.555324 5.240099 5.202169 37 H 9.137878 8.320836 9.275961 5.648731 6.813212 38 H 11.038850 9.063703 10.896951 7.035374 8.940038 39 H 9.445037 7.327783 9.457064 5.023226 8.080633 40 H 7.124020 6.406653 7.537729 2.760455 5.623170 41 H 3.368442 5.282094 4.153961 3.166231 4.518355 42 H 3.389593 8.028333 4.804120 6.929047 6.056312 43 H 2.135144 8.044028 4.123771 6.554277 4.566895 44 H 2.794777 5.150979 2.700693 3.634142 2.571259 45 H 4.099361 4.583053 3.797435 2.546993 3.019472 46 H 4.247884 7.381623 6.215936 2.660786 3.061638 47 H 4.429020 8.571899 6.826813 3.898462 2.516649 48 H 3.068106 7.874333 5.718265 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298463 4.957221 4.301647 0.000000 40 H 4.759019 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814401 10.102530 7.348753 5.443080 42 H 11.085498 12.244317 13.925670 11.587166 9.496209 43 H 9.711951 11.159204 13.134139 11.549264 9.234241 44 H 6.034591 7.108917 9.064592 8.301775 6.104163 45 H 4.819510 5.519780 7.341653 6.672068 4.591736 46 H 5.809216 6.874057 8.448858 6.369914 4.033743 47 H 5.372331 6.959528 8.856124 7.532496 5.145964 48 H 6.701107 8.107866 9.919501 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966558 4.514999 0.000000 45 H 4.563338 7.190334 6.075225 1.773787 0.000000 46 H 3.492217 6.400042 6.061609 4.762852 4.396053 47 H 4.894150 6.877864 5.989445 4.917824 4.818021 48 H 3.550418 5.136693 4.551161 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151172454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000004 -0.000001024 -0.000000712 2 9 -0.000000042 -0.000000157 -0.000000067 3 9 0.000000853 0.000001396 0.000000598 4 8 0.000000229 0.000000282 0.000000248 5 7 -0.000000808 -0.000000014 0.000000654 6 7 -0.000000548 0.000000456 0.000000823 7 7 -0.000000796 0.000000513 0.000001363 8 7 0.000000178 -0.000000376 -0.000000400 9 7 -0.000000307 -0.000000151 -0.000000026 10 6 -0.000000815 0.000000784 0.000000868 11 6 -0.000000377 0.000000768 0.000000726 12 6 -0.000000437 -0.000000092 0.000000187 13 6 0.000000195 -0.000000061 0.000000080 14 6 0.000000280 -0.000000177 -0.000000338 15 6 0.000000754 -0.000000107 -0.000000566 16 6 -0.000000049 -0.000000544 -0.000000517 17 6 -0.000000302 -0.000001047 -0.000000683 18 6 -0.000000216 -0.000000613 -0.000000469 19 6 -0.000000084 -0.000000351 0.000000077 20 6 -0.000000160 -0.000000549 -0.000000341 21 6 -0.000000417 -0.000000853 -0.000000329 22 6 -0.000000571 -0.000000661 -0.000000319 23 6 -0.000000201 -0.000000359 -0.000000188 24 6 0.000000104 -0.000000111 -0.000000159 25 6 0.000000107 -0.000000172 -0.000000261 26 6 0.000000190 0.000000402 0.000000110 27 6 0.000000571 0.000000735 0.000000254 28 6 0.000000793 0.000000941 0.000000311 29 6 0.000000562 0.000000875 0.000000329 30 6 0.000000369 0.000000449 0.000000115 31 6 0.000000191 0.000000225 0.000000025 32 1 -0.000001046 0.000000766 0.000001237 33 1 -0.000000690 0.000000463 0.000000655 34 1 0.000000153 0.000000269 -0.000000059 35 1 0.000000157 -0.000000385 -0.000000465 36 1 -0.000000338 -0.000001282 -0.000000878 37 1 -0.000000572 -0.000001129 -0.000000564 38 1 -0.000000633 -0.000000956 -0.000000365 39 1 0.000000258 0.000000201 0.000000012 40 1 0.000000297 0.000000031 -0.000000189 41 1 0.000000573 0.000000887 0.000000371 42 1 0.000000746 0.000001043 0.000000377 43 1 0.000000309 0.000000324 0.000000073 44 1 -0.000000554 -0.000000146 0.000000094 45 1 -0.000000545 -0.000000308 0.000000158 46 1 0.000000875 0.000000093 -0.000000476 47 1 0.000000869 -0.000000344 -0.000000835 48 1 0.000000891 0.000000070 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000045 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -2.96D-11 DEPred=-3.96D-12 R= 7.47D+00 Trust test= 7.47D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00245 0.00319 0.00355 0.00770 Eigenvalues --- 0.00943 0.01017 0.01333 0.01500 0.01634 Eigenvalues --- 0.01804 0.01883 0.02032 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02192 Eigenvalues --- 0.02200 0.02212 0.02218 0.02230 0.02238 Eigenvalues --- 0.02246 0.02259 0.02268 0.02273 0.02363 Eigenvalues --- 0.02396 0.02481 0.02542 0.03160 0.04449 Eigenvalues --- 0.04738 0.04839 0.05184 0.05393 0.05566 Eigenvalues --- 0.05628 0.05957 0.06485 0.06866 0.07316 Eigenvalues --- 0.07530 0.08351 0.08918 0.09613 0.12752 Eigenvalues --- 0.14854 0.15447 0.15841 0.15884 0.15927 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16095 0.16122 0.16714 0.18566 Eigenvalues --- 0.19206 0.19781 0.20894 0.21778 0.21979 Eigenvalues --- 0.22173 0.22929 0.22941 0.23489 0.23699 Eigenvalues --- 0.23935 0.24475 0.24601 0.24903 0.24973 Eigenvalues --- 0.25038 0.25129 0.25254 0.25848 0.26829 Eigenvalues --- 0.28096 0.29206 0.30191 0.30418 0.31049 Eigenvalues --- 0.32902 0.33609 0.33914 0.34449 0.34512 Eigenvalues --- 0.34596 0.34696 0.34803 0.35128 0.35333 Eigenvalues --- 0.35419 0.35465 0.35479 0.35487 0.35511 Eigenvalues --- 0.35749 0.35935 0.35981 0.36249 0.36433 Eigenvalues --- 0.39262 0.39761 0.41271 0.41784 0.42423 Eigenvalues --- 0.43084 0.44439 0.45345 0.45570 0.46727 Eigenvalues --- 0.46815 0.47029 0.47622 0.47756 0.47856 Eigenvalues --- 0.48165 0.48742 0.50076 0.50696 0.52345 Eigenvalues --- 0.53388 0.54439 0.54646 0.56273 0.59477 Eigenvalues --- 0.63556 0.66652 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.70132310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10823524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.625571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973199 6.686263 2 9 0 -2.017049 10.803562 2.800268 3 9 0 2.367680 9.393040 -0.053804 4 8 0 1.083263 8.432203 4.456983 5 7 0 1.115175 11.191250 5.098505 6 7 0 2.098567 10.919090 5.979720 7 7 0 2.727773 12.578471 4.577380 8 7 0 -0.485002 7.382061 6.489159 9 7 0 3.758855 4.215567 11.981487 10 6 0 3.039449 11.775683 5.626286 11 6 0 1.508621 12.177237 4.271048 12 6 0 -0.112513 10.433355 5.107231 13 6 0 -0.056903 9.194243 4.173444 14 6 0 -1.349257 8.335518 4.372092 15 6 0 -1.353006 7.109454 3.452106 16 6 0 -1.469538 7.890084 5.802522 17 6 0 -2.182038 7.279760 8.045875 18 6 0 -0.861748 7.036276 7.768035 19 6 0 2.977926 4.697889 11.268853 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112222 6.373132 10.060940 22 6 0 0.817153 5.799509 10.912012 23 6 0 2.015263 5.289628 10.393450 24 6 0 2.268017 5.364689 9.017977 25 6 0 1.329353 5.937630 8.174892 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174570 9.305663 1.964304 28 6 0 1.282517 9.740930 0.652589 29 6 0 0.310020 10.521387 0.047563 30 6 0 -0.809294 10.873660 0.794002 31 6 0 -0.914876 10.437471 2.104076 32 1 0 3.984008 11.826378 6.150812 33 1 0 0.881854 12.566868 3.480834 34 1 0 0.929521 8.011450 5.323502 35 1 0 -2.212381 8.964081 4.134460 36 1 0 -2.732094 7.071774 8.952306 37 1 0 -1.024536 6.785490 10.479743 38 1 0 0.627212 5.750512 11.978817 39 1 0 3.196448 4.971497 8.617815 40 1 0 1.520100 5.990622 7.108879 41 1 0 1.954787 8.699934 2.408053 42 1 0 0.430100 10.843367 -0.980665 43 1 0 -1.602563 11.481864 0.373420 44 1 0 -0.937593 11.088657 4.821829 45 1 0 -0.264830 10.108362 6.138162 46 1 0 -0.464716 6.500490 3.634446 47 1 0 -2.240786 6.497991 3.633347 48 1 0 -1.355315 7.415915 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787497 0.000000 5 N 5.431370 3.904231 5.598983 2.832826 0.000000 6 N 5.897993 5.201977 6.229339 3.087746 1.348211 7 N 7.617668 5.368590 5.632450 4.462112 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359404 9 N 9.344969 12.690844 13.175349 9.030890 10.150105 10 C 7.183262 5.873633 6.196102 4.046331 2.079170 11 C 6.594939 4.059621 5.214794 3.773695 1.345978 12 C 4.082280 3.014364 5.819784 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841393 15 C 3.714099 3.809498 5.599078 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321455 9.527365 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085920 5.319626 19 C 8.185960 11.573502 12.272710 7.996026 9.149140 20 C 3.980823 7.627109 9.487870 4.765582 6.028465 21 C 4.697831 8.716331 10.843329 6.088784 7.024708 22 C 6.071533 9.943522 11.643312 6.976338 7.934516 23 C 6.761468 10.213687 11.229750 6.781301 7.979707 24 C 6.292359 9.306075 9.926467 5.622807 7.116187 25 C 4.977434 7.985129 8.984954 4.484005 6.091842 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417412 3.623392 2.346040 2.642862 3.658167 28 C 7.585883 4.077848 1.340744 4.028136 4.679488 29 C 7.827605 3.615557 2.348916 4.940200 5.158391 30 C 6.911248 2.342795 3.606130 4.791650 4.725800 31 C 5.591028 1.354064 4.064782 3.681010 3.695389 32 H 7.961158 6.948740 6.857909 4.775333 3.121048 33 H 6.793483 3.460644 4.977402 4.253103 2.136264 34 H 4.123365 4.779631 5.735199 0.975462 3.193151 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828128 37 H 4.422072 8.723779 11.369347 6.590002 7.276455 38 H 6.770049 10.806072 12.691777 7.998590 8.785125 39 H 7.118074 9.748711 9.769026 5.809867 7.443289 40 H 4.919146 7.364777 7.974889 3.631074 5.590357 41 H 6.557861 4.511602 2.590678 2.242621 3.761667 42 H 8.861471 4.503951 2.591667 5.984008 6.127533 43 H 7.349194 2.553719 4.506499 5.761040 5.458662 44 H 4.156948 2.309375 6.129579 3.357636 2.073869 45 H 3.483360 3.833421 6.766257 2.730060 2.039104 46 H 4.209353 4.649948 5.476540 2.608509 5.161661 47 H 3.466499 4.391130 6.573762 3.933047 5.952801 48 H 4.608312 3.474437 4.879195 3.346276 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409641 6.401523 0.000000 9 N 9.149589 11.217045 7.629068 0.000000 10 C 1.320579 1.357134 5.698266 9.902600 0.000000 11 C 2.202392 1.319529 5.646970 11.309404 2.083591 12 C 2.426119 3.598539 3.370293 10.045087 3.464986 13 C 3.299058 4.401202 2.971500 10.015626 4.285088 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170400 10.356450 6.767157 16 C 4.683765 6.410879 1.303407 8.889195 5.954823 17 C 5.986426 8.013304 2.305159 7.757096 7.302854 18 C 5.199786 7.333543 1.377326 6.859997 6.501416 19 C 8.212889 10.341275 6.483990 1.162038 9.051935 20 C 5.586498 7.825172 2.460863 5.391117 6.800036 21 C 6.496897 8.754498 3.730217 4.829993 7.667252 22 C 7.223547 9.472716 4.874598 3.508028 8.282039 23 C 7.153935 9.352089 5.086559 2.591445 8.114415 24 C 6.333331 8.483450 4.247802 3.510765 7.293801 25 C 5.497764 7.681044 2.867047 4.833027 6.595656 26 C 4.046136 4.374289 4.428893 11.355113 4.672019 27 C 4.424984 4.466752 5.189291 11.529596 4.794672 28 C 5.516551 5.054145 6.538650 12.845459 5.653733 29 C 6.208668 5.531397 7.209826 13.931129 6.336023 30 C 5.945536 5.452629 6.688142 13.797029 6.243191 31 C 4.932892 4.895917 5.361836 12.574542 5.462002 32 H 2.099364 2.149293 6.311774 9.590199 1.081614 33 H 3.231099 2.147082 6.148215 12.258975 3.143907 34 H 3.201821 4.964683 1.937979 8.169616 4.325844 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853713 8.903585 3.348550 7.711438 8.154746 37 H 6.862261 9.081649 4.070842 5.633877 8.060649 38 H 8.054083 10.286625 5.833980 3.487585 9.081643 39 H 6.598389 8.626170 4.888258 3.493139 7.434436 40 H 5.089147 7.160077 2.518052 5.648465 6.162259 41 H 4.207391 4.510713 4.934044 10.724498 4.581893 42 H 7.157967 6.259533 8.283498 14.934047 7.164476 43 H 6.741342 6.134137 7.447120 14.706839 7.016211 44 H 3.253880 3.964115 4.089460 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620921 6.929859 2.987803 9.629773 6.638845 47 H 6.624317 7.908856 3.466990 10.530745 7.727013 48 H 6.082195 6.931860 4.177764 11.319925 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519974 1.503001 2.479399 17 C 7.201081 4.781603 4.814267 3.912139 4.671082 18 C 6.654100 4.379655 4.269154 3.668532 4.344414 19 C 10.347405 8.967272 8.931529 8.917521 9.256034 20 C 7.363523 5.360688 5.283152 4.931261 5.474574 21 C 8.356890 6.405048 6.528731 6.143631 6.764496 22 C 9.233414 7.485472 7.595820 7.341337 7.878816 23 C 9.229282 7.676553 7.630751 7.540172 7.927122 24 C 8.337915 6.830244 6.598502 6.595055 6.865489 25 C 7.362392 5.630370 5.342173 5.233174 5.556342 26 C 3.298434 2.513575 1.523527 2.534455 2.996350 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719046 3.806486 4.768240 4.659179 29 C 4.692153 5.078043 4.349579 5.121793 5.098809 30 C 4.377429 4.391277 3.848008 4.420006 4.640085 31 C 3.687261 3.108496 2.562035 3.122625 3.617297 32 H 3.127963 4.450961 5.212205 6.617678 7.616831 33 H 1.081244 2.861085 3.568694 4.865852 5.897355 34 H 4.335527 2.645417 1.922151 2.490589 3.086366 35 H 4.918219 2.741258 2.168082 1.093867 2.154942 36 H 8.121797 5.739950 5.873588 4.948500 5.670582 37 H 8.604401 6.557636 6.819664 6.309631 7.042764 38 H 10.074194 8.348348 8.558688 8.273510 8.858487 39 H 8.582880 7.287339 6.940339 7.071508 7.207839 40 H 6.806439 5.139056 4.622434 4.606707 4.783149 41 H 3.970069 3.816286 2.721735 3.860952 3.815910 42 H 5.524754 6.125767 5.433381 6.173121 6.063912 43 H 5.035327 5.072336 4.697070 5.094412 5.353368 44 H 2.733557 1.091619 2.187425 2.819841 4.228802 45 H 3.303254 1.091623 2.176917 2.727263 4.170429 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299052 6.765069 27 C 4.871047 7.235787 6.555914 10.538421 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209154 7.960239 12.736000 9.093680 31 C 4.524968 6.847030 6.606919 11.493035 7.764079 32 H 6.734752 7.891966 7.002988 8.833001 7.088797 33 H 5.726394 7.627617 7.211635 11.267990 8.068055 34 H 2.449424 4.198629 3.183606 7.107943 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776347 6.912612 42 H 7.638203 10.049925 9.628217 13.939477 10.620298 43 H 6.511047 8.766986 8.659815 13.627680 9.867903 44 H 3.387565 5.143035 5.010756 9.886219 6.130936 45 H 2.546514 3.913572 3.528528 8.130970 4.476563 46 H 2.764271 4.797621 4.187035 8.566524 5.081478 47 H 2.690365 4.481631 4.391712 9.422116 5.575196 48 H 3.434141 5.704549 5.400858 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037084 7.928970 6.716752 27 C 8.706956 9.616774 9.374743 8.153601 7.066754 28 C 10.089818 11.000324 10.734774 9.492229 8.429254 29 C 10.846843 11.857046 11.718213 10.530603 9.386337 30 C 10.325541 11.435316 11.459011 10.365923 9.133221 31 C 8.970774 10.103977 10.188215 9.146910 7.882889 32 H 7.861685 8.307896 8.037726 7.274523 6.769154 33 H 9.091113 10.051057 10.100846 9.189820 8.135184 34 H 5.119827 6.011385 5.855896 4.737727 3.548382 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056710 8.683341 7.410336 6.424790 42 H 11.924519 12.923857 12.756459 11.548450 10.425888 43 H 11.052977 12.214995 12.322072 11.275176 10.009876 44 H 7.096879 8.254971 8.566858 7.787644 6.550966 45 H 5.418802 6.521238 6.821033 6.100088 4.907615 46 H 6.437414 7.422771 7.300727 6.143312 4.914381 47 H 6.772025 7.925769 8.079175 7.113924 5.803923 48 H 7.827756 8.929299 8.928947 7.816101 6.534928 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647206 5.636825 6.471291 7.242295 7.251126 33 H 3.123095 3.608463 4.018138 4.037119 3.598055 34 H 3.194382 3.608220 4.993310 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295108 8.311706 9.598271 10.022411 9.203772 37 H 8.338194 9.148773 10.518084 11.161019 10.515372 38 H 10.058904 10.640920 12.026484 12.853664 12.385891 39 H 8.153794 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129889 7.470270 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730377 3.975645 4.912008 4.967087 4.035601 45 H 3.459160 4.487460 5.711463 6.131593 5.426064 46 H 3.320654 3.653167 4.737588 5.443671 5.226038 47 H 4.006113 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188118 3.927909 4.238666 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956612 4.914217 0.000000 35 H 2.824333 7.117138 4.793911 3.491830 0.000000 36 H 7.844007 8.692562 8.555330 5.240098 5.202169 37 H 9.137877 8.320800 9.275957 5.648729 6.813212 38 H 11.038847 9.063657 10.896939 7.035371 8.940037 39 H 9.445033 7.327738 9.457038 5.023223 8.080633 40 H 7.124018 6.406620 7.537710 2.760453 5.623170 41 H 3.368442 5.282106 4.153940 3.166232 4.518356 42 H 3.389593 8.028359 4.804114 6.929048 6.056313 43 H 2.135144 8.044050 4.123783 6.554277 4.566895 44 H 2.794771 5.150979 2.700697 3.634143 2.571261 45 H 4.099357 4.583052 3.797437 2.546995 3.019463 46 H 4.247881 7.381621 6.215930 2.660791 3.061638 47 H 4.429019 8.571896 6.826816 3.898466 2.516650 48 H 3.068103 7.874339 5.718265 3.755443 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814400 10.102529 7.348749 5.443078 42 H 11.085499 12.244317 13.925668 11.587164 9.496208 43 H 9.711952 11.159203 13.134137 11.549261 9.234239 44 H 6.034602 7.108924 9.064595 8.301774 6.104164 45 H 4.819508 5.519779 7.341651 6.672068 4.591737 46 H 5.809217 6.874062 8.448865 6.369922 4.033751 47 H 5.372330 6.959530 8.856128 7.532504 5.145970 48 H 6.701107 8.107868 9.919505 8.081785 5.695872 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966548 4.514991 0.000000 45 H 4.563342 7.190332 6.075220 1.773788 0.000000 46 H 3.492218 6.400041 6.061606 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917827 4.818016 48 H 3.550423 5.136694 4.551159 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153968804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000061 -0.000001060 -0.000000708 2 9 -0.000000027 -0.000000170 -0.000000177 3 9 0.000000913 0.000001358 0.000000541 4 8 0.000000231 0.000000341 0.000000064 5 7 -0.000000719 -0.000000006 0.000000934 6 7 -0.000000585 0.000000297 0.000000632 7 7 -0.000000471 0.000000649 0.000001525 8 7 0.000000149 -0.000000341 -0.000000531 9 7 -0.000000305 -0.000000160 -0.000000018 10 6 -0.000001049 0.000000877 0.000000707 11 6 -0.000000587 0.000000538 0.000000693 12 6 -0.000000410 -0.000000028 0.000000205 13 6 0.000000123 0.000000115 0.000000048 14 6 0.000000259 -0.000000303 -0.000000348 15 6 0.000000760 -0.000000093 -0.000000561 16 6 0.000000062 -0.000000428 -0.000000421 17 6 -0.000000289 -0.000000939 -0.000000766 18 6 -0.000000294 -0.000000659 -0.000000374 19 6 -0.000000317 -0.000000216 -0.000000145 20 6 -0.000000137 -0.000000558 -0.000000311 21 6 -0.000000379 -0.000000844 -0.000000298 22 6 -0.000000300 -0.000000797 -0.000000395 23 6 -0.000000241 -0.000000355 -0.000000104 24 6 0.000000081 -0.000000114 0.000000048 25 6 0.000000221 -0.000000252 -0.000000252 26 6 0.000000326 0.000000352 0.000000174 27 6 0.000000566 0.000000732 0.000000293 28 6 0.000000684 0.000000993 0.000000404 29 6 0.000000615 0.000000848 0.000000286 30 6 0.000000369 0.000000460 0.000000127 31 6 0.000000121 0.000000298 0.000000057 32 1 -0.000001040 0.000000758 0.000001230 33 1 -0.000000741 0.000000519 0.000000614 34 1 0.000000165 0.000000135 0.000000053 35 1 0.000000151 -0.000000438 -0.000000442 36 1 -0.000000318 -0.000001315 -0.000000863 37 1 -0.000000600 -0.000001114 -0.000000571 38 1 -0.000000645 -0.000000942 -0.000000426 39 1 0.000000200 0.000000214 0.000000010 40 1 0.000000272 0.000000045 -0.000000207 41 1 0.000000579 0.000000869 0.000000363 42 1 0.000000732 0.000001034 0.000000377 43 1 0.000000295 0.000000322 0.000000068 44 1 -0.000000505 -0.000000210 0.000000155 45 1 -0.000000513 -0.000000216 0.000000160 46 1 0.000000888 0.000000080 -0.000000477 47 1 0.000000869 -0.000000345 -0.000000843 48 1 0.000000900 0.000000068 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000056 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 41 DE= -1.46D-11 DEPred=-2.63D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00232 0.00245 0.00317 0.00360 0.00770 Eigenvalues --- 0.00944 0.01026 0.01325 0.01496 0.01633 Eigenvalues --- 0.01804 0.01883 0.02034 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02192 Eigenvalues --- 0.02201 0.02212 0.02219 0.02230 0.02238 Eigenvalues --- 0.02245 0.02259 0.02269 0.02273 0.02348 Eigenvalues --- 0.02394 0.02484 0.02544 0.03165 0.04434 Eigenvalues --- 0.04733 0.04886 0.05189 0.05392 0.05564 Eigenvalues --- 0.05625 0.05949 0.06499 0.06871 0.07276 Eigenvalues --- 0.07552 0.08352 0.08921 0.09621 0.12734 Eigenvalues --- 0.14741 0.15445 0.15851 0.15857 0.15928 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16093 0.16116 0.16734 0.18627 Eigenvalues --- 0.19202 0.19684 0.20930 0.21679 0.21939 Eigenvalues --- 0.22181 0.22890 0.22940 0.23509 0.23689 Eigenvalues --- 0.23932 0.24410 0.24590 0.24888 0.24972 Eigenvalues --- 0.25022 0.25134 0.25299 0.25850 0.26778 Eigenvalues --- 0.28050 0.29207 0.30177 0.30526 0.30892 Eigenvalues --- 0.32989 0.33639 0.33843 0.34447 0.34515 Eigenvalues --- 0.34579 0.34704 0.34801 0.35098 0.35332 Eigenvalues --- 0.35419 0.35465 0.35482 0.35494 0.35507 Eigenvalues --- 0.35731 0.35955 0.35998 0.36239 0.36517 Eigenvalues --- 0.39254 0.39767 0.41149 0.41749 0.42450 Eigenvalues --- 0.42984 0.44442 0.45085 0.45574 0.46752 Eigenvalues --- 0.46915 0.47047 0.47587 0.47732 0.47805 Eigenvalues --- 0.48163 0.48863 0.49850 0.50707 0.52203 Eigenvalues --- 0.53410 0.54376 0.54584 0.56225 0.59381 Eigenvalues --- 0.63558 0.66810 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.85405359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32007411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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-0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58241 0.00000 0.00000 0.00002 0.00002 -1.58239 D15 2.55479 0.00000 0.00000 0.00002 0.00002 2.55481 D16 0.51289 0.00000 0.00000 0.00002 0.00002 0.51291 D17 1.51313 0.00000 0.00000 0.00002 0.00002 1.51315 D18 -0.63285 0.00000 0.00000 0.00002 0.00002 -0.63283 D19 -2.67476 0.00000 0.00000 0.00002 0.00002 -2.67474 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 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-0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 -0.00000 -0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 -0.00000 -0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 0.00000 0.00000 0.00000 0.00000 3.08245 D61 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35967 -0.00000 0.00000 -0.00002 -0.00002 2.35965 D64 -0.80822 -0.00000 0.00000 -0.00001 -0.00001 -0.80823 D65 -1.77583 -0.00000 0.00000 -0.00002 -0.00002 -1.77584 D66 1.33948 -0.00000 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0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000025 0.000004 NO Predicted change in Energy=-9.471512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973216 6.686268 2 9 0 -2.017047 10.803555 2.800267 3 9 0 2.367692 9.393050 -0.053796 4 8 0 1.083269 8.432203 4.456985 5 7 0 1.115166 11.191259 5.098499 6 7 0 2.098579 10.919097 5.979691 7 7 0 2.727735 12.578511 4.577367 8 7 0 -0.485001 7.382052 6.489159 9 7 0 3.758839 4.215536 11.981486 10 6 0 3.039442 11.775709 5.626253 11 6 0 1.508584 12.177266 4.271051 12 6 0 -0.112513 10.433351 5.107235 13 6 0 -0.056898 9.194240 4.173446 14 6 0 -1.349250 8.335511 4.372091 15 6 0 -1.352991 7.109445 3.452109 16 6 0 -1.469534 7.890082 5.802523 17 6 0 -2.182032 7.279777 8.045881 18 6 0 -0.861745 7.036278 7.768037 19 6 0 2.977913 4.697864 11.268853 20 6 0 0.125390 6.445012 8.681241 21 6 0 -0.112211 6.373155 10.060945 22 6 0 0.817161 5.799525 10.912017 23 6 0 2.015254 5.289611 10.393451 24 6 0 2.267996 5.364645 9.017974 25 6 0 1.329337 5.937593 8.174889 26 6 0 0.057233 9.651101 2.724520 27 6 0 1.174579 9.305668 1.964309 28 6 0 1.282527 9.740936 0.652594 29 6 0 0.310029 10.521390 0.047567 30 6 0 -0.809288 10.873659 0.794004 31 6 0 -0.914872 10.437469 2.104077 32 1 0 3.984010 11.826408 6.150762 33 1 0 0.881796 12.566902 3.480856 34 1 0 0.929527 8.011446 5.323502 35 1 0 -2.212376 8.964070 4.134455 36 1 0 -2.732086 7.071799 8.952315 37 1 0 -1.024511 6.785540 10.479751 38 1 0 0.627230 5.750549 11.978825 39 1 0 3.196415 4.971427 8.617810 40 1 0 1.520074 5.990566 7.108874 41 1 0 1.954796 8.699941 2.408059 42 1 0 0.430109 10.843371 -0.980661 43 1 0 -1.602559 11.481860 0.373420 44 1 0 -0.937602 11.088645 4.821841 45 1 0 -0.264819 10.108355 6.138168 46 1 0 -0.464700 6.500484 3.634455 47 1 0 -2.240770 6.497980 3.633346 48 1 0 -1.355294 7.415903 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431357 3.904221 5.598975 2.832834 0.000000 6 N 5.897996 5.201967 6.229302 3.087739 1.348211 7 N 7.617654 5.368567 5.632447 4.462133 2.190075 8 N 2.554129 5.259446 7.415674 2.773448 4.359418 9 N 9.344968 12.690850 13.175355 9.030896 10.150135 10 C 7.183260 5.873616 6.196068 4.046336 2.079170 11 C 6.594916 4.059601 5.214808 3.773720 1.345978 12 C 4.082262 3.014367 5.819784 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435920 3.841394 15 C 3.714110 3.809504 5.599081 2.948699 5.046148 16 C 1.736434 4.219199 7.160984 2.936183 4.251364 17 C 1.713962 6.321448 9.527365 4.987028 5.904089 18 C 2.541438 6.340808 8.784345 4.085922 5.319632 19 C 8.185959 11.573507 12.272715 7.996031 9.149168 20 C 3.980823 7.627109 9.487872 4.765585 6.028479 21 C 4.697831 8.716324 10.843324 6.088779 7.024703 22 C 6.071533 9.943518 11.643308 6.976335 7.934519 23 C 6.761467 10.213691 11.229755 6.781306 7.979732 24 C 6.292358 9.306086 9.926480 5.622821 7.116231 25 C 4.977433 7.985139 8.984967 4.484021 6.091884 26 C 5.256061 2.374137 3.622685 2.353699 3.021107 27 C 6.417410 3.623392 2.346040 2.642861 3.658160 28 C 7.585880 4.077848 1.340745 4.028135 4.679478 29 C 7.827601 3.615557 2.348916 4.940199 5.158380 30 C 6.911243 2.342795 3.606130 4.791650 4.725788 31 C 5.591021 1.354064 4.064782 3.681010 3.695378 32 H 7.961164 6.948722 6.857861 4.775333 3.121048 33 H 6.793450 3.460619 4.977448 4.253135 2.136265 34 H 4.123365 4.779633 5.735197 0.975462 3.193164 35 H 2.838203 2.280771 6.221133 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051085 6.828118 37 H 4.422073 8.723764 11.369335 6.589989 7.276431 38 H 6.770050 10.806063 12.691769 7.998582 8.785118 39 H 7.118073 9.748729 9.769047 5.809890 7.443350 40 H 4.919144 7.364794 7.974910 3.631103 5.590418 41 H 6.557861 4.511603 2.590678 2.242619 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127521 43 H 7.349188 2.553719 4.506500 5.761040 5.458649 44 H 4.156915 2.309381 6.129588 3.357637 2.073868 45 H 3.483349 3.833431 6.766254 2.730055 2.039105 46 H 4.209362 4.649955 5.476548 2.608506 5.161664 47 H 3.466518 4.391133 6.573764 3.933044 5.952802 48 H 4.608323 3.474445 4.879194 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409663 6.401547 0.000000 9 N 9.149631 11.217108 7.629067 0.000000 10 C 1.320578 1.357134 5.698292 9.902664 0.000000 11 C 2.202392 1.319530 5.646986 11.309448 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299050 4.401207 2.971502 10.015630 4.285085 14 C 4.598567 5.887869 2.477496 10.048367 5.715637 15 C 5.728477 6.915867 3.170394 10.356438 6.767156 16 C 4.683776 6.410885 1.303407 8.889194 5.954834 17 C 5.986437 8.013301 2.305160 7.757095 7.302863 18 C 5.199807 7.333560 1.377326 6.859996 6.501440 19 C 8.212930 10.341334 6.483990 1.162038 9.051996 20 C 5.586527 7.825202 2.460863 5.391117 6.800073 21 C 6.496908 8.754506 3.730215 4.829993 7.667269 22 C 7.223565 9.472737 4.874596 3.508028 8.282066 23 C 7.153974 9.352140 5.086559 2.591445 8.114470 24 C 6.333388 8.483527 4.247803 3.510765 7.293878 25 C 5.497818 7.681112 2.867049 4.833027 6.595727 26 C 4.046114 4.374283 4.428895 11.355117 4.672000 27 C 4.424954 4.466751 5.189294 11.529601 4.794648 28 C 5.516517 5.054137 6.538652 12.845465 5.653701 29 C 6.208637 5.531377 7.209827 13.931135 6.335988 30 C 5.945511 5.452604 6.688144 13.797034 6.243160 31 C 4.932873 4.895898 5.361837 12.574548 5.461979 32 H 2.099364 2.149292 6.311804 9.590278 1.081614 33 H 3.231099 2.147083 6.148226 12.259014 3.143907 34 H 3.201827 4.964711 1.937984 8.169620 4.325861 35 H 5.080488 6.137186 3.321331 10.944400 6.141040 36 H 6.853723 8.903578 3.348550 7.711436 8.154754 37 H 6.862254 9.081630 4.070839 5.633877 8.060643 38 H 8.054090 10.286631 5.833978 3.487585 9.081658 39 H 6.598461 8.626272 4.888260 3.493138 7.434535 40 H 5.089218 7.160168 2.518056 5.648465 6.162348 41 H 4.207360 4.510725 4.934047 10.724504 4.581875 42 H 7.157934 6.259510 8.283499 14.934052 7.164439 43 H 6.741320 6.134106 7.447121 14.706844 7.016179 44 H 3.253884 3.964110 4.089453 10.979832 4.115340 45 H 2.503611 4.182481 2.757608 9.222772 3.736344 46 H 5.620914 6.929873 2.987793 9.629756 6.638846 47 H 6.624316 7.908861 3.466984 10.530732 7.727014 48 H 6.082181 6.931859 4.177758 11.319911 6.979235 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370267 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503001 2.479400 17 C 7.201068 4.781587 4.814262 3.912139 4.671088 18 C 6.654106 4.379648 4.269153 3.668531 4.344412 19 C 10.347445 8.967278 8.931533 8.917520 9.256023 20 C 7.363540 5.360686 5.283152 4.931260 5.474569 21 C 8.356886 6.405032 6.528723 6.143629 6.764494 22 C 9.233421 7.485461 7.595815 7.341334 7.878812 23 C 9.229317 7.676557 7.630754 7.540170 7.927112 24 C 8.337973 6.830262 6.598514 6.595055 6.865474 25 C 7.362445 5.630388 5.342185 5.233174 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996354 27 C 3.698472 3.578584 2.531648 3.620543 3.664090 28 C 4.368070 4.719047 3.806486 4.768241 4.659182 29 C 4.692150 5.078044 4.349579 5.121794 5.098814 30 C 4.377416 4.391279 3.848008 4.420007 4.640090 31 C 3.687249 3.108498 2.562035 3.122627 3.617303 32 H 3.127963 4.450961 5.212199 6.617680 7.616827 33 H 1.081244 2.861084 3.568708 4.865854 5.897367 34 H 4.335552 2.645419 1.922152 2.490588 3.086359 35 H 4.918214 2.741261 2.168083 1.093866 2.154942 36 H 8.121779 5.739933 5.873583 4.948500 5.670590 37 H 8.604373 6.557605 6.819648 6.309626 7.042767 38 H 10.074188 8.348329 8.558679 8.273506 8.858486 39 H 8.582959 7.287369 6.940358 7.071510 7.207821 40 H 6.806514 5.139089 4.622457 4.606709 4.783129 41 H 3.970092 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125768 5.433381 6.173122 6.063917 43 H 5.035308 5.072338 4.697070 5.094413 5.353375 44 H 2.733549 1.091619 2.187424 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727269 4.170431 46 H 6.043588 4.214328 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229084 0.000000 21 C 4.719911 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484649 3.718514 1.401197 26 C 3.860869 6.241344 5.754902 10.299057 6.765070 27 C 4.871047 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755641 29 C 6.573442 8.982842 8.551299 12.920848 9.549412 30 C 5.867105 8.209149 7.960238 12.736004 9.093681 31 C 4.524967 6.847025 6.606918 11.493040 7.764080 32 H 6.734766 7.891984 7.003019 8.833076 7.088843 33 H 5.726390 7.627594 7.211634 11.268025 8.068066 34 H 2.449426 4.198629 3.183608 7.107947 3.791406 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826440 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407078 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659813 13.627685 9.867904 44 H 3.387550 5.143006 5.010739 9.886218 6.130925 45 H 2.546514 3.913558 3.528520 8.130969 4.476557 46 H 2.764271 4.797625 4.187030 8.566508 5.081469 47 H 2.690368 4.481643 4.391713 9.422104 5.575192 48 H 3.434142 5.704554 5.400856 10.235445 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080046 9.037087 7.928982 6.716764 27 C 8.706950 9.616770 9.374747 8.153614 7.066766 28 C 10.089812 11.000320 10.734778 9.492242 8.429266 29 C 10.846837 11.857042 11.718217 10.530615 9.386349 30 C 10.325534 11.435312 11.459014 10.365935 9.133232 31 C 8.970767 10.103973 10.188218 9.146921 7.882900 32 H 7.861712 8.307936 8.037794 7.274613 6.769233 33 H 9.091102 10.051056 10.100875 9.189872 8.135231 34 H 5.119822 6.011382 5.855900 4.737740 3.548397 35 H 6.800502 8.070179 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261545 9.056706 8.683346 7.410350 6.424804 42 H 11.924513 12.923853 12.756463 11.548462 10.425899 43 H 11.052970 12.214990 12.322075 11.275187 10.009886 44 H 7.096853 8.254951 8.566854 7.787655 6.550975 45 H 5.418781 6.521222 6.821031 6.100100 4.907629 46 H 6.437409 7.422763 7.300713 6.143292 4.914362 47 H 6.772029 7.925770 8.079165 7.113905 5.803905 48 H 7.827754 8.929294 8.928936 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647182 5.636792 6.471248 7.242251 7.251089 33 H 3.123114 3.608502 4.018176 4.037141 3.598056 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338179 9.148759 10.518070 11.161005 10.515357 38 H 10.058895 10.640911 12.026475 12.853655 12.385881 39 H 8.153813 8.194055 9.479232 10.610484 10.587442 40 H 5.895929 6.129912 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730382 3.975652 4.912017 4.967097 4.035611 45 H 3.459161 4.487457 5.711461 6.131595 5.426069 46 H 3.320661 3.653174 4.737597 5.443680 5.226047 47 H 4.006115 4.725824 5.640502 5.962568 5.409027 48 H 2.663568 3.188117 3.927910 4.238670 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504142 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956627 4.914245 0.000000 35 H 2.824332 7.117140 4.793901 3.491831 0.000000 36 H 7.844001 8.692580 8.555300 5.240098 5.202169 37 H 9.137862 8.320804 9.275920 5.648718 6.813208 38 H 11.038838 9.063683 10.896924 7.035365 8.940035 39 H 9.445052 7.327850 9.457114 5.023241 8.080637 40 H 7.124037 6.406716 7.537779 2.760481 5.623173 41 H 3.368442 5.282076 4.153988 3.166230 4.518355 42 H 3.389593 8.028310 4.804135 6.929047 6.056311 43 H 2.135144 8.044013 4.123771 6.554277 4.566894 44 H 2.794779 5.150980 2.700685 3.634142 2.571257 45 H 4.099363 4.583057 3.797432 2.546992 3.019476 46 H 4.247889 7.381618 6.215954 2.660782 3.061639 47 H 4.429023 8.571897 6.826822 3.898461 2.516648 48 H 3.068110 7.874324 5.718279 3.755433 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102520 7.348771 5.443102 42 H 11.085497 12.244303 13.925659 11.587183 9.496226 43 H 9.711946 11.159188 13.134127 11.549279 9.234256 44 H 6.034570 7.108882 9.064568 8.301796 6.104187 45 H 4.819492 5.519744 7.341628 6.672090 4.591764 46 H 5.809223 6.874062 8.448859 6.369898 4.033724 47 H 5.372345 6.959543 8.856133 7.532478 5.145941 48 H 6.701115 8.107869 9.919501 8.081767 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966559 4.515001 0.000000 45 H 4.563336 7.190333 6.075227 1.773787 0.000000 46 H 3.492223 6.400051 6.061616 4.762850 4.396051 47 H 4.894154 6.877869 5.989448 4.917822 4.818021 48 H 3.550419 5.136699 4.551168 4.417391 4.731645 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150908901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000004 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3520. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000121 -0.000000949 -0.000000843 2 9 0.000000018 -0.000000162 -0.000000065 3 9 0.000000893 0.000001377 0.000000561 4 8 0.000000160 0.000000377 0.000000210 5 7 -0.000000305 0.000000631 0.000000176 6 7 -0.000000916 0.000000346 0.000000901 7 7 -0.000001255 0.000000708 0.000000726 8 7 0.000000087 -0.000000420 -0.000000101 9 7 -0.000000191 -0.000000218 0.000000084 10 6 -0.000000580 0.000000477 0.000001358 11 6 -0.000000835 0.000000468 0.000000846 12 6 -0.000000421 -0.000000014 0.000000237 13 6 0.000000066 0.000000027 -0.000000064 14 6 0.000000293 -0.000000191 -0.000000390 15 6 0.000000751 -0.000000079 -0.000000589 16 6 -0.000000010 -0.000000524 -0.000000488 17 6 -0.000000103 -0.000001132 -0.000000669 18 6 0.000000113 -0.000000654 -0.000000567 19 6 -0.000000237 -0.000000267 -0.000000053 20 6 -0.000000100 -0.000000570 -0.000000490 21 6 -0.000000421 -0.000000828 -0.000000568 22 6 -0.000000565 -0.000000689 -0.000000279 23 6 -0.000000124 -0.000000385 -0.000000261 24 6 0.000000033 -0.000000050 -0.000000185 25 6 -0.000000114 -0.000000080 -0.000000143 26 6 0.000000193 0.000000396 0.000000063 27 6 0.000000448 0.000000799 0.000000285 28 6 0.000000651 0.000000988 0.000000382 29 6 0.000000597 0.000000845 0.000000354 30 6 0.000000402 0.000000429 0.000000148 31 6 0.000000318 0.000000090 0.000000076 32 1 -0.000000822 0.000000810 0.000001337 33 1 -0.000000400 0.000000335 0.000000964 34 1 0.000000152 0.000000182 0.000000024 35 1 0.000000189 -0.000000399 -0.000000457 36 1 -0.000000413 -0.000001294 -0.000000831 37 1 -0.000000602 -0.000001144 -0.000000528 38 1 -0.000000647 -0.000000966 -0.000000323 39 1 0.000000253 0.000000214 0.000000022 40 1 0.000000310 0.000000020 -0.000000090 41 1 0.000000570 0.000000887 0.000000348 42 1 0.000000732 0.000001040 0.000000396 43 1 0.000000318 0.000000321 0.000000067 44 1 -0.000000458 -0.000000235 0.000000152 45 1 -0.000000520 -0.000000309 0.000000082 46 1 0.000000852 0.000000093 -0.000000478 47 1 0.000000874 -0.000000358 -0.000000841 48 1 0.000000887 0.000000058 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000070 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 42 DE= 4.00D-11 DEPred=-9.47D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00227 0.00259 0.00321 0.00359 0.00767 Eigenvalues --- 0.00937 0.01018 0.01305 0.01510 0.01634 Eigenvalues --- 0.01804 0.01883 0.02033 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02191 Eigenvalues --- 0.02201 0.02212 0.02218 0.02230 0.02238 Eigenvalues --- 0.02246 0.02259 0.02267 0.02273 0.02377 Eigenvalues --- 0.02395 0.02480 0.02544 0.03156 0.04435 Eigenvalues --- 0.04731 0.04850 0.05180 0.05411 0.05565 Eigenvalues --- 0.05626 0.05970 0.06498 0.06862 0.07353 Eigenvalues --- 0.07584 0.08355 0.08920 0.09601 0.12737 Eigenvalues --- 0.14894 0.15437 0.15816 0.15868 0.15931 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16007 Eigenvalues --- 0.16012 0.16096 0.16123 0.16724 0.18641 Eigenvalues --- 0.19203 0.19752 0.20847 0.21722 0.21951 Eigenvalues --- 0.22173 0.22928 0.22949 0.23492 0.23700 Eigenvalues --- 0.23940 0.24381 0.24618 0.24894 0.24965 Eigenvalues --- 0.25041 0.25144 0.25267 0.25855 0.26728 Eigenvalues --- 0.28057 0.29227 0.30270 0.30467 0.31137 Eigenvalues --- 0.32956 0.33626 0.33798 0.34448 0.34513 Eigenvalues --- 0.34593 0.34699 0.34800 0.35126 0.35331 Eigenvalues --- 0.35420 0.35466 0.35478 0.35488 0.35507 Eigenvalues --- 0.35742 0.35948 0.36009 0.36210 0.36424 Eigenvalues --- 0.39301 0.39760 0.41205 0.41837 0.42386 Eigenvalues --- 0.43036 0.44420 0.45258 0.45572 0.46762 Eigenvalues --- 0.46916 0.47091 0.47562 0.47756 0.47982 Eigenvalues --- 0.48140 0.48898 0.50103 0.50831 0.52421 Eigenvalues --- 0.53340 0.54371 0.54490 0.56226 0.59474 Eigenvalues --- 0.63401 0.66387 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.85447420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26828919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 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2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.798494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973195 6.686263 2 9 0 -2.017046 10.803566 2.800271 3 9 0 2.367671 9.393029 -0.053810 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115181 11.191251 5.098503 6 7 0 2.098569 10.919096 5.979724 7 7 0 2.727782 12.578467 4.577375 8 7 0 -0.485001 7.382066 6.489162 9 7 0 3.758854 4.215569 11.981490 10 6 0 3.039454 11.775686 5.626288 11 6 0 1.508632 12.177233 4.271041 12 6 0 -0.112508 10.433359 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335523 4.372094 15 6 0 -1.353010 7.109460 3.452108 16 6 0 -1.469538 7.890088 5.802525 17 6 0 -2.182040 7.279752 8.045873 18 6 0 -0.861748 7.036275 7.768035 19 6 0 2.977926 4.697890 11.268855 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112231 6.373115 10.060938 22 6 0 0.817144 5.799492 10.912010 23 6 0 2.015262 5.289629 10.393451 24 6 0 2.268025 5.364706 9.017981 25 6 0 1.329361 5.937647 8.174895 26 6 0 0.057227 9.651101 2.724517 27 6 0 1.174567 9.305659 1.964301 28 6 0 1.282511 9.740923 0.652585 29 6 0 0.310014 10.521381 0.047561 30 6 0 -0.809297 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104077 32 1 0 3.984010 11.826383 6.150819 33 1 0 0.881868 12.566859 3.480822 34 1 0 0.929522 8.011452 5.323503 35 1 0 -2.212379 8.964089 4.134464 36 1 0 -2.732098 7.071762 8.952302 37 1 0 -1.024552 6.785459 10.479740 38 1 0 0.627196 5.750482 11.978814 39 1 0 3.196462 4.971528 8.617820 40 1 0 1.520114 5.990651 7.108884 41 1 0 1.954783 8.699929 2.408049 42 1 0 0.430092 10.843360 -0.980668 43 1 0 -1.602566 11.481863 0.373421 44 1 0 -0.937588 11.088662 4.821831 45 1 0 -0.264823 10.108366 6.138162 46 1 0 -0.464720 6.500494 3.634446 47 1 0 -2.240790 6.497997 3.633351 48 1 0 -1.355321 7.415920 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787499 0.000000 5 N 5.431380 3.904231 5.598987 2.832825 0.000000 6 N 5.898001 5.201976 6.229352 3.087752 1.348210 7 N 7.617678 5.368591 5.632457 4.462110 2.190074 8 N 2.554128 5.259443 7.415672 2.773444 4.359404 9 N 9.344968 12.690843 13.175353 9.030891 10.150106 10 C 7.183270 5.873634 6.196116 4.046334 2.079170 11 C 6.594950 4.059622 5.214794 3.773692 1.345978 12 C 4.082289 3.014362 5.819786 2.420188 1.442809 13 C 4.030452 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714094 3.809495 5.599072 2.948705 5.046147 16 C 1.736433 4.219200 7.160982 2.936183 4.251365 17 C 1.713962 6.321458 9.527365 4.987032 5.904108 18 C 2.541438 6.340810 8.784344 4.085921 5.319631 19 C 8.185958 11.573501 12.272713 7.996026 9.149142 20 C 3.980823 7.627108 9.487871 4.765583 6.028469 21 C 4.697829 8.716335 10.843336 6.088790 7.024724 22 C 6.071531 9.943525 11.643318 6.976343 7.934530 23 C 6.761467 10.213686 11.229752 6.781301 7.979710 24 C 6.292359 9.306070 9.926465 5.622802 7.116178 25 C 4.977434 7.985123 8.984951 4.483999 6.091832 26 C 5.256068 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623391 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679491 29 C 7.827604 3.615557 2.348916 4.940200 5.158394 30 C 6.911248 2.342795 3.606130 4.791650 4.725802 31 C 5.591029 1.354064 4.064782 3.681009 3.695390 32 H 7.961165 6.948741 6.857928 4.775338 3.121048 33 H 6.793494 3.460644 4.977392 4.253095 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193151 35 H 2.838205 2.280768 6.221132 3.353831 4.118529 36 H 2.449561 7.230847 10.606883 6.051089 6.828142 37 H 4.422070 8.723788 11.369357 6.590012 7.276481 38 H 6.770047 10.806078 12.691786 7.998598 8.785146 39 H 7.118075 9.748703 9.769019 5.809859 7.443271 40 H 4.919147 7.364768 7.974880 3.631061 5.590335 41 H 6.557861 4.511602 2.590678 2.242622 3.761669 42 H 8.861470 4.503951 2.591667 5.984009 6.127536 43 H 7.349195 2.553720 4.506499 5.761040 5.458663 44 H 4.156958 2.309375 6.129582 3.357636 2.073870 45 H 3.483372 3.833419 6.766258 2.730058 2.039104 46 H 4.209347 4.649945 5.476534 2.608511 5.161661 47 H 3.466490 4.391128 6.573756 3.933047 5.952801 48 H 4.608307 3.474434 4.879190 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409642 6.401522 0.000000 9 N 9.149591 11.217045 7.629068 0.000000 10 C 1.320579 1.357134 5.698266 9.902601 0.000000 11 C 2.202393 1.319529 5.646969 11.309404 2.083591 12 C 2.426118 3.598539 3.370293 10.045088 3.464986 13 C 3.299062 4.401202 2.971499 10.015626 4.285091 14 C 4.598568 5.887865 2.477497 10.048369 5.715637 15 C 5.728488 6.915861 3.170403 10.356453 6.767161 16 C 4.683768 6.410881 1.303407 8.889195 5.954825 17 C 5.986436 8.013315 2.305159 7.757095 7.302864 18 C 5.199792 7.333548 1.377326 6.859996 6.501421 19 C 8.212891 10.341275 6.483990 1.162038 9.051936 20 C 5.586503 7.825176 2.460863 5.391117 6.800040 21 C 6.496914 8.754515 3.730218 4.829992 7.667269 22 C 7.223562 9.472731 4.874598 3.508028 8.282054 23 C 7.153938 9.352090 5.086559 2.591445 8.114416 24 C 6.333322 8.483437 4.247801 3.510765 7.293788 25 C 5.497754 7.681030 2.867046 4.833027 6.595644 26 C 4.046142 4.374291 4.428892 11.355114 4.672025 27 C 4.424995 4.466756 5.189291 11.529598 4.794683 28 C 5.516562 5.054152 6.538649 12.845462 5.653745 29 C 6.208676 5.531403 7.209825 13.931131 6.336033 30 C 5.945541 5.452634 6.688141 13.797030 6.243198 31 C 4.932896 4.895921 5.361834 12.574543 5.462007 32 H 2.099364 2.149293 6.311774 9.590199 1.081614 33 H 3.231098 2.147082 6.148213 12.258975 3.143907 34 H 3.201826 4.964683 1.937979 8.169617 4.325847 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853725 8.903599 3.348551 7.711438 8.154758 37 H 6.862287 9.081678 4.070844 5.633876 8.060677 38 H 8.054104 10.286649 5.833981 3.487585 9.081666 39 H 6.598370 8.626145 4.888256 3.493140 7.434412 40 H 5.089124 7.160050 2.518051 5.648465 6.162233 41 H 4.207403 4.510717 4.934044 10.724501 4.581905 42 H 7.157976 6.259539 8.283497 14.934049 7.164487 43 H 6.741346 6.134142 7.447119 14.706839 7.016217 44 H 3.253878 3.964116 4.089460 10.979832 4.115339 45 H 2.503599 4.182481 2.757606 9.222772 3.736338 46 H 5.620927 6.929859 2.987806 9.629777 6.638849 47 H 6.624320 7.908856 3.466991 10.530747 7.727016 48 H 6.082200 6.931860 4.177767 11.319928 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201093 4.781613 4.814271 3.912139 4.671078 18 C 6.654106 4.379660 4.269156 3.668532 4.344413 19 C 10.347405 8.967274 8.931529 8.917521 9.256036 20 C 7.363527 5.360692 5.283153 4.931261 5.474575 21 C 8.356907 6.405061 6.528738 6.143633 6.764494 22 C 9.233429 7.485482 7.595825 7.341338 7.878815 23 C 9.229283 7.676555 7.630751 7.540172 7.927124 24 C 8.337904 6.830238 6.598498 6.595054 6.865494 25 C 7.362381 5.630363 5.342168 5.233173 5.556346 26 C 3.298433 2.513576 1.523527 2.534453 2.996347 27 C 3.698457 3.578586 2.531648 3.620541 3.664083 28 C 4.368062 4.719048 3.806486 4.768239 4.659173 29 C 4.692154 5.078044 4.349579 5.121791 5.098803 30 C 4.377431 4.391277 3.848008 4.420003 4.640080 31 C 3.687262 3.108496 2.562034 3.122623 3.617293 32 H 3.127964 4.450961 5.212209 6.617680 7.616836 33 H 1.081243 2.861086 3.568689 4.865850 5.897348 34 H 4.335525 2.645418 1.922150 2.490588 3.086367 35 H 4.918219 2.741257 2.168082 1.093866 2.154942 36 H 8.121812 5.739962 5.873593 4.948499 5.670577 37 H 8.604429 6.557656 6.819674 6.309633 7.042761 38 H 10.074216 8.348363 8.558696 8.273511 8.858485 39 H 8.582858 7.287326 6.940330 7.071507 7.207846 40 H 6.806415 5.139040 4.622423 4.606705 4.783157 41 H 3.970067 3.816288 2.721735 3.860951 3.815907 42 H 5.524755 6.125768 5.433381 6.173119 6.063907 43 H 5.035329 5.072336 4.697070 5.094410 5.353364 44 H 2.733560 1.091619 2.187426 2.819842 4.228802 45 H 3.303255 1.091623 2.176916 2.727263 4.170429 46 H 6.043570 4.214330 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719913 3.027637 2.501792 3.716787 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765070 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573440 8.982844 8.551299 12.920845 9.549411 30 C 5.867104 8.209155 7.960238 12.736000 9.093681 31 C 4.524967 6.847032 6.606919 11.493035 7.764079 32 H 6.734755 7.891974 7.002992 8.833002 7.088800 33 H 5.726396 7.627630 7.211641 11.267990 8.068059 34 H 2.449425 4.198631 3.183608 7.107943 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030593 2.683482 4.593669 2.150349 41 H 4.889200 7.135493 6.279334 9.776350 6.912613 42 H 7.638201 10.049925 9.628217 13.939479 10.620298 43 H 6.511046 8.766987 8.659815 13.627681 9.867903 44 H 3.387567 5.143045 5.010760 9.886220 6.130939 45 H 2.546517 3.913584 3.528533 8.130970 4.476566 46 H 2.764271 4.797617 4.187034 8.566527 5.081480 47 H 2.690364 4.481623 4.391710 9.422117 5.575195 48 H 3.434141 5.704545 5.400857 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037225 9.080056 9.037084 7.928966 6.716747 27 C 8.706963 9.616780 9.374744 8.153598 7.066749 28 C 10.089824 11.000330 10.734776 9.492226 8.429250 29 C 10.846849 11.857052 11.718214 10.530600 9.386333 30 C 10.325546 11.435321 11.459011 10.365919 9.133217 31 C 8.970779 10.103982 10.188215 9.146906 7.882884 32 H 7.861702 8.307912 8.037727 7.274510 6.769141 33 H 9.091130 10.051070 10.100847 9.189808 8.135173 34 H 5.119833 6.011390 5.855897 4.737723 3.548377 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261557 9.056716 8.683343 7.410332 6.424785 42 H 11.924524 12.923862 12.756460 11.548447 10.425884 43 H 11.052982 12.214999 12.322072 11.275172 10.009872 44 H 7.096890 8.254980 8.566859 7.787638 6.550959 45 H 5.418815 6.521248 6.821034 6.100081 4.907607 46 H 6.437413 7.422771 7.300730 6.143318 4.914388 47 H 6.772019 7.925765 8.079176 7.113930 5.803929 48 H 7.827756 8.929300 8.928950 7.816106 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647214 5.636839 6.471307 7.242308 7.251135 33 H 3.123088 3.608453 4.018128 4.037112 3.598051 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048802 4.095581 36 H 7.295110 8.311708 9.598271 10.022411 9.203773 37 H 8.338204 9.148783 10.518093 11.161028 10.515381 38 H 10.058912 10.640929 12.026493 12.853672 12.385898 39 H 8.153786 8.194027 9.479204 10.610457 10.587416 40 H 5.895898 6.129879 7.470261 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730378 3.975648 4.912011 4.967089 4.035603 45 H 3.459159 4.487460 5.711464 6.131594 5.426064 46 H 3.320651 3.653162 4.737582 5.443665 5.226032 47 H 4.006111 4.725818 5.640495 5.962559 5.409019 48 H 2.663564 3.188114 3.927904 4.238660 3.852738 31 32 33 34 35 31 C 0.000000 32 H 6.504175 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433067 4.956617 4.914212 0.000000 35 H 2.824330 7.117138 4.793910 3.491829 0.000000 36 H 7.844009 8.692574 8.555346 5.240101 5.202170 37 H 9.137886 8.320828 9.275984 5.648739 6.813215 38 H 11.038854 9.063681 10.896960 7.035379 8.940039 39 H 9.445025 7.327713 9.457016 5.023215 8.080631 40 H 7.124008 6.406594 7.537686 2.760439 5.623168 41 H 3.368442 5.282121 4.153930 3.166233 4.518354 42 H 3.389592 8.028373 4.804107 6.929048 6.056310 43 H 2.135144 8.044057 4.123781 6.554276 4.566892 44 H 2.794772 5.150977 2.700702 3.634144 2.571260 45 H 4.099357 4.583048 3.797440 2.546994 3.019462 46 H 4.247877 7.381627 6.215922 2.660792 3.061638 47 H 4.429016 8.571900 6.826811 3.898466 2.516650 48 H 3.068099 7.874346 5.718257 3.755445 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814410 10.102538 7.348741 5.443067 42 H 11.085499 12.244326 13.925676 11.587157 9.496199 43 H 9.711954 11.159212 13.134144 11.549254 9.234231 44 H 6.034613 7.108942 9.064609 8.301762 6.104149 45 H 4.819522 5.519801 7.341667 6.672054 4.591719 46 H 5.809212 6.874058 8.448863 6.369931 4.033761 47 H 5.372321 6.959520 8.856121 7.532513 5.145982 48 H 6.701102 8.107865 9.919504 8.081792 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966550 4.514992 0.000000 45 H 4.563342 7.190332 6.075220 1.773788 0.000000 46 H 3.492213 6.400035 6.061602 4.762854 4.396054 47 H 4.894149 6.877860 5.989440 4.917827 4.818017 48 H 3.550420 5.136688 4.551154 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151246814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3125. 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 3.55D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2712 2645. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000424 -0.000001078 -0.000000695 2 9 -0.000000033 -0.000000169 -0.000000252 3 9 0.000001103 0.000001309 0.000000413 4 8 0.000000596 0.000000275 -0.000000328 5 7 -0.000001085 0.000000610 0.000000520 6 7 -0.000000288 0.000000210 0.000000721 7 7 -0.000000614 0.000000948 0.000001219 8 7 -0.000000336 -0.000000220 -0.000000663 9 7 -0.000000349 -0.000000133 -0.000000087 10 6 -0.000000923 0.000000619 0.000001050 11 6 -0.000000683 -0.000000073 0.000000968 12 6 -0.000000267 -0.000000561 0.000000039 13 6 -0.000000301 0.000000841 0.000000054 14 6 0.000000296 -0.000000366 -0.000000487 15 6 0.000000805 -0.000000182 -0.000000426 16 6 0.000000701 -0.000000559 -0.000000352 17 6 -0.000000199 -0.000000783 -0.000000897 18 6 -0.000000125 -0.000000869 -0.000000183 19 6 -0.000000027 -0.000000388 0.000000157 20 6 -0.000000160 -0.000000545 -0.000000265 21 6 -0.000000421 -0.000000798 -0.000000697 22 6 -0.000000161 -0.000000841 -0.000000389 23 6 -0.000000467 -0.000000247 -0.000000073 24 6 -0.000000034 -0.000000070 -0.000000152 25 6 0.000000114 -0.000000203 -0.000000171 26 6 0.000000513 0.000000144 0.000000223 27 6 0.000000583 0.000000709 0.000000370 28 6 0.000000347 0.000001134 0.000000609 29 6 0.000000794 0.000000758 0.000000148 30 6 0.000000308 0.000000460 0.000000188 31 6 0.000000020 0.000000514 0.000000064 32 1 -0.000000966 0.000000819 0.000001227 33 1 -0.000000671 0.000000547 0.000000682 34 1 0.000000067 -0.000000003 0.000000455 35 1 0.000000094 -0.000000429 -0.000000404 36 1 -0.000000254 -0.000001320 -0.000000837 37 1 -0.000000572 -0.000001096 -0.000000544 38 1 -0.000000590 -0.000000947 -0.000000397 39 1 0.000000229 0.000000186 0.000000082 40 1 0.000000246 0.000000036 -0.000000178 41 1 0.000000606 0.000000881 0.000000339 42 1 0.000000734 0.000001028 0.000000411 43 1 0.000000285 0.000000320 0.000000093 44 1 -0.000000531 -0.000000172 0.000000073 45 1 -0.000000552 -0.000000144 0.000000239 46 1 0.000000852 0.000000108 -0.000000528 47 1 0.000000827 -0.000000354 -0.000000849 48 1 0.000000913 0.000000088 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000100 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 43 DE= -2.00D-11 DEPred=-1.80D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00244 0.00318 0.00362 0.00772 Eigenvalues --- 0.00944 0.01010 0.01348 0.01486 0.01635 Eigenvalues --- 0.01804 0.01884 0.02035 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02185 0.02192 Eigenvalues --- 0.02200 0.02212 0.02219 0.02230 0.02237 Eigenvalues --- 0.02246 0.02259 0.02269 0.02273 0.02345 Eigenvalues --- 0.02396 0.02489 0.02553 0.03165 0.04475 Eigenvalues --- 0.04739 0.04900 0.05176 0.05389 0.05565 Eigenvalues --- 0.05623 0.05946 0.06494 0.06867 0.07236 Eigenvalues --- 0.07529 0.08353 0.08928 0.09619 0.12720 Eigenvalues --- 0.14804 0.15397 0.15853 0.15864 0.15929 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16013 0.16095 0.16124 0.16753 0.18594 Eigenvalues --- 0.19227 0.19661 0.20970 0.21804 0.21945 Eigenvalues --- 0.22177 0.22886 0.22940 0.23475 0.23709 Eigenvalues --- 0.23936 0.24376 0.24609 0.24894 0.24969 Eigenvalues --- 0.25043 0.25148 0.25274 0.25852 0.26831 Eigenvalues --- 0.28092 0.29218 0.30179 0.30567 0.31024 Eigenvalues --- 0.32962 0.33666 0.33896 0.34448 0.34514 Eigenvalues --- 0.34600 0.34699 0.34807 0.35094 0.35333 Eigenvalues --- 0.35420 0.35466 0.35479 0.35491 0.35508 Eigenvalues --- 0.35742 0.35939 0.35999 0.36233 0.36528 Eigenvalues --- 0.39282 0.39740 0.41275 0.41885 0.42421 Eigenvalues --- 0.43055 0.44455 0.45328 0.45572 0.46729 Eigenvalues --- 0.46847 0.47056 0.47509 0.47757 0.47895 Eigenvalues --- 0.48142 0.48814 0.50140 0.50651 0.52495 Eigenvalues --- 0.53118 0.54198 0.54442 0.56232 0.59464 Eigenvalues --- 0.63473 0.66359 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.18287173D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36984981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84335 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 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0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.479049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973216 6.686266 2 9 0 -2.017048 10.803551 2.800267 3 9 0 2.367697 9.393059 -0.053794 4 8 0 1.083271 8.432203 4.456985 5 7 0 1.115162 11.191260 5.098500 6 7 0 2.098577 10.919097 5.979689 7 7 0 2.727725 12.578521 4.577372 8 7 0 -0.484999 7.382048 6.489157 9 7 0 3.758836 4.215531 11.981488 10 6 0 3.039437 11.775715 5.626253 11 6 0 1.508574 12.177272 4.271056 12 6 0 -0.112515 10.433349 5.107236 13 6 0 -0.056897 9.194239 4.173446 14 6 0 -1.349248 8.335507 4.372089 15 6 0 -1.352985 7.109441 3.452106 16 6 0 -1.469532 7.890078 5.802520 17 6 0 -2.182030 7.279778 8.045880 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977911 4.697860 11.268854 20 6 0 0.125391 6.445011 8.681240 21 6 0 -0.112200 6.373177 10.060947 22 6 0 0.817170 5.799546 10.912019 23 6 0 2.015252 5.289608 10.393451 24 6 0 2.267985 5.364619 9.017971 25 6 0 1.329327 5.937569 8.174886 26 6 0 0.057235 9.651102 2.724520 27 6 0 1.174582 9.305672 1.964309 28 6 0 1.282530 9.740942 0.652596 29 6 0 0.310030 10.521394 0.047569 30 6 0 -0.809288 10.873660 0.794005 31 6 0 -0.914872 10.437467 2.104078 32 1 0 3.984006 11.826415 6.150762 33 1 0 0.881784 12.566910 3.480864 34 1 0 0.929530 8.011446 5.323502 35 1 0 -2.212375 8.964064 4.134451 36 1 0 -2.732083 7.071802 8.952315 37 1 0 -1.024491 6.785581 10.479754 38 1 0 0.627247 5.750588 11.978830 39 1 0 3.196395 4.971383 8.617805 40 1 0 1.520055 5.990524 7.108868 41 1 0 1.954801 8.699946 2.408059 42 1 0 0.430110 10.843376 -0.980659 43 1 0 -1.602560 11.481859 0.373422 44 1 0 -0.937605 11.088641 4.821840 45 1 0 -0.264821 10.108353 6.138168 46 1 0 -0.464695 6.500480 3.634455 47 1 0 -2.240765 6.497976 3.633342 48 1 0 -1.355285 7.415899 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899450 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431352 3.904220 5.598974 2.832835 0.000000 6 N 5.897993 5.201966 6.229297 3.087737 1.348211 7 N 7.617649 5.368565 5.632449 4.462138 2.190074 8 N 2.554129 5.259445 7.415676 2.773449 4.359420 9 N 9.344967 12.690849 13.175359 9.030898 10.150139 10 C 7.183256 5.873614 6.196065 4.046338 2.079170 11 C 6.594910 4.059599 5.214812 3.773724 1.345978 12 C 4.082257 3.014366 5.819783 2.420189 1.442809 13 C 4.030440 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435919 3.841395 15 C 3.714113 3.809504 5.599083 2.948699 5.046148 16 C 1.736434 4.219197 7.160984 2.936183 4.251364 17 C 1.713962 6.321444 9.527366 4.987027 5.904085 18 C 2.541438 6.340805 8.784346 4.085921 5.319630 19 C 8.185958 11.573506 12.272719 7.996033 9.149172 20 C 3.980823 7.627107 9.487874 4.765585 6.028479 21 C 4.697831 8.716315 10.843319 6.088771 7.024687 22 C 6.071533 9.943510 11.643305 6.976329 7.934506 23 C 6.761466 10.213690 11.229758 6.781307 7.979735 24 C 6.292357 9.306091 9.926490 5.622830 7.116249 25 C 4.977432 7.985145 8.984977 4.484031 6.091904 26 C 5.256059 2.374137 3.622685 2.353699 3.021106 27 C 6.417409 3.623392 2.346040 2.642861 3.658159 28 C 7.585879 4.077848 1.340745 4.028136 4.679477 29 C 7.827599 3.615557 2.348916 4.940199 5.158378 30 C 6.911240 2.342795 3.606130 4.791650 4.725786 31 C 5.591018 1.354064 4.064782 3.681009 3.695376 32 H 7.961161 6.948720 6.857856 4.775334 3.121048 33 H 6.793442 3.460617 4.977456 4.253141 2.136264 34 H 4.123365 4.779633 5.735198 0.975461 3.193165 35 H 2.838202 2.280770 6.221133 3.353831 4.118530 36 H 2.449563 7.230831 10.606884 6.051083 6.828113 37 H 4.422074 8.723747 11.369324 6.589975 7.276401 38 H 6.770050 10.806052 12.691761 7.998573 8.785096 39 H 7.118072 9.748739 9.769063 5.809905 7.443381 40 H 4.919141 7.364806 7.974928 3.631124 5.590454 41 H 6.557861 4.511603 2.590677 2.242621 3.761664 42 H 8.861466 4.503951 2.591667 5.984007 6.127520 43 H 7.349184 2.553719 4.506500 5.761040 5.458647 44 H 4.156909 2.309379 6.129586 3.357636 2.073867 45 H 3.483343 3.833429 6.766254 2.730056 2.039106 46 H 4.209364 4.649956 5.476554 2.608506 5.161666 47 H 3.466522 4.391132 6.573766 3.933044 5.952802 48 H 4.608326 3.474447 4.879195 3.346266 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409665 6.401550 0.000000 9 N 9.149637 11.217117 7.629067 0.000000 10 C 1.320579 1.357134 5.698295 9.902672 0.000000 11 C 2.202393 1.319529 5.646989 11.309454 2.083590 12 C 2.426120 3.598539 3.370295 10.045096 3.464986 13 C 3.299049 4.401209 2.971502 10.015631 4.285085 14 C 4.598567 5.887870 2.477496 10.048367 5.715638 15 C 5.728476 6.915869 3.170392 10.356436 6.767156 16 C 4.683776 6.410886 1.303407 8.889194 5.954834 17 C 5.986434 8.013296 2.305160 7.757094 7.302860 18 C 5.199806 7.333559 1.377326 6.859996 6.501440 19 C 8.212935 10.341342 6.483989 1.162038 9.052003 20 C 5.586528 7.825204 2.460863 5.391116 6.800075 21 C 6.496892 8.754488 3.730213 4.829993 7.667252 22 C 7.223552 9.472723 4.874595 3.508028 8.282053 23 C 7.153978 9.352147 5.086558 2.591445 8.114476 24 C 6.333411 8.483553 4.247805 3.510765 7.293905 25 C 5.497842 7.681137 2.867051 4.833026 6.595753 26 C 4.046111 4.374284 4.428895 11.355119 4.671998 27 C 4.424950 4.466754 5.189295 11.529604 4.794646 28 C 5.516512 5.054138 6.538653 12.845468 5.653698 29 C 6.208633 5.531377 7.209828 13.931137 6.335985 30 C 5.945508 5.452602 6.688144 13.797036 6.243157 31 C 4.932870 4.895897 5.361837 12.574548 5.461977 32 H 2.099364 2.149293 6.311807 9.590288 1.081614 33 H 3.231099 2.147082 6.148229 12.259020 3.143907 34 H 3.201826 4.964714 1.937985 8.169621 4.325863 35 H 5.080489 6.137187 3.321331 10.944401 6.141041 36 H 6.853720 8.903572 3.348550 7.711433 8.154749 37 H 6.862223 9.081596 4.070834 5.633878 8.060609 38 H 8.054067 10.286606 5.833975 3.487586 9.081632 39 H 6.598498 8.626314 4.888263 3.493138 7.434578 40 H 5.089260 7.160212 2.518060 5.648465 6.162394 41 H 4.207356 4.510728 4.934049 10.724508 4.581873 42 H 7.157930 6.259510 8.283500 14.934055 7.164435 43 H 6.741317 6.134104 7.447121 14.706845 7.016176 44 H 3.253885 3.964108 4.089453 10.979834 4.115340 45 H 2.503613 4.182481 2.757609 9.222774 3.736346 46 H 5.620913 6.929878 2.987791 9.629753 6.638848 47 H 6.624315 7.908863 3.466984 10.530732 7.727015 48 H 6.082179 6.931861 4.177756 11.319909 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877254 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965323 2.519972 1.503001 2.479399 17 C 7.201063 4.781583 4.814260 3.912139 4.671090 18 C 6.654105 4.379646 4.269152 3.668531 4.344412 19 C 10.347451 8.967280 8.931534 8.917520 9.256021 20 C 7.363541 5.360685 5.283152 4.931260 5.474569 21 C 8.356870 6.405018 6.528716 6.143626 6.764496 22 C 9.233408 7.485450 7.595809 7.341332 7.878814 23 C 9.229321 7.676558 7.630755 7.540170 7.927110 24 C 8.337994 6.830275 6.598522 6.595057 6.865470 25 C 7.362467 5.630402 5.342195 5.233177 5.556323 26 C 3.298438 2.513575 1.523527 2.534455 2.996355 27 C 3.698475 3.578583 2.531648 3.620543 3.664091 28 C 4.368072 4.719046 3.806485 4.768241 4.659184 29 C 4.692151 5.078043 4.349579 5.121794 5.098815 30 C 4.377416 4.391278 3.848008 4.420006 4.640092 31 C 3.687249 3.108497 2.562035 3.122626 3.617303 32 H 3.127963 4.450962 5.212199 6.617681 7.616827 33 H 1.081244 2.861084 3.568711 4.865856 5.897371 34 H 4.335555 2.645419 1.922152 2.490589 3.086359 35 H 4.918214 2.741262 2.168083 1.093866 2.154941 36 H 8.121773 5.739928 5.873581 4.948501 5.670592 37 H 8.604341 6.557580 6.819633 6.309621 7.042771 38 H 10.074164 8.348312 8.558669 8.273503 8.858489 39 H 8.582995 7.287390 6.940371 7.071514 7.207815 40 H 6.806553 5.139116 4.622475 4.606713 4.783121 41 H 3.970097 3.816285 2.721735 3.860954 3.815913 42 H 5.524751 6.125767 5.433381 6.173122 6.063919 43 H 5.035306 5.072337 4.697070 5.094412 5.353375 44 H 2.733546 1.091619 2.187423 2.819835 4.228799 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043593 4.214329 2.777255 2.166532 1.092312 47 H 6.835103 4.710517 3.511528 2.171882 1.093110 48 H 5.861850 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736330 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299058 6.765070 27 C 4.871048 7.235785 6.555915 10.538429 7.375726 28 C 6.125460 8.527670 7.908388 11.874845 8.755642 29 C 6.573442 8.982840 8.551299 12.920851 9.549412 30 C 5.867104 8.209147 7.960236 12.736006 9.093681 31 C 4.524966 6.847022 6.606916 11.493041 7.764079 32 H 6.734768 7.891982 7.003020 8.833085 7.088846 33 H 5.726389 7.627588 7.211632 11.268030 8.068066 34 H 2.449426 4.198629 3.183609 7.107948 3.791407 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490676 1.080480 2.214034 6.603483 2.937943 37 H 4.826436 2.740049 2.728140 4.582628 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407078 39 H 6.181867 5.880751 4.631888 2.674063 3.406856 40 H 3.775246 4.030583 2.683480 4.593670 2.150349 41 H 4.889203 7.135494 6.279337 9.776356 6.912617 42 H 7.638202 10.049921 9.628217 13.939485 10.620300 43 H 6.511045 8.766977 8.659811 13.627685 9.867903 44 H 3.387549 5.143001 5.010736 9.886220 6.130924 45 H 2.546513 3.913552 3.528518 8.130971 4.476556 46 H 2.764270 4.797626 4.187029 8.566506 5.081468 47 H 2.690369 4.481647 4.391715 9.422104 5.575193 48 H 3.434142 5.704556 5.400856 10.235443 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037205 9.080040 9.037088 7.928990 6.716773 27 C 8.706944 9.616765 9.374749 8.153623 7.066776 28 C 10.089806 11.000315 10.734781 9.492251 8.429276 29 C 10.846831 11.857037 11.718219 10.530624 9.386357 30 C 10.325526 11.435305 11.459015 10.365942 9.133240 31 C 8.970759 10.103966 10.188219 9.146928 7.882908 32 H 7.861696 8.307922 8.037801 7.274643 6.769262 33 H 9.091085 10.051043 10.100878 9.189892 8.135251 34 H 5.119816 6.011377 5.855901 4.737748 3.548407 35 H 6.800499 8.070177 8.399377 7.541777 6.166720 36 H 2.929322 4.249268 5.271649 5.283887 4.287882 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056703 8.683349 7.410360 6.424815 42 H 11.924507 12.923848 12.756465 11.548471 10.425907 43 H 11.052962 12.214984 12.322075 11.275193 10.009893 44 H 7.096840 8.254941 8.566855 7.787667 6.550988 45 H 5.418766 6.521210 6.821032 6.100114 4.907644 46 H 6.437411 7.422764 7.300710 6.143286 4.914356 47 H 6.772036 7.925776 8.079165 7.113899 5.803898 48 H 7.827755 8.929295 8.928935 7.816082 6.534910 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647181 5.636789 6.471244 7.242247 7.251086 33 H 3.123119 3.608510 4.018183 4.037146 3.598059 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295102 8.311704 9.598269 10.022407 9.203765 37 H 8.338165 9.148747 10.518058 11.160992 10.515342 38 H 10.058885 10.640903 12.026467 12.853646 12.385871 39 H 8.153827 8.194070 9.479247 10.610498 10.587455 40 H 5.895946 6.129930 7.470308 8.476727 8.315548 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967095 4.035609 45 H 3.459160 4.487457 5.711461 6.131595 5.426068 46 H 3.320664 3.653179 4.737602 5.443685 5.226050 47 H 4.006116 4.725825 5.640503 5.962568 5.409026 48 H 2.663568 3.188117 3.927910 4.238672 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504139 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956629 4.914249 0.000000 35 H 2.824332 7.117140 4.793902 3.491832 0.000000 36 H 7.843999 8.692577 8.555292 5.240098 5.202169 37 H 9.137847 8.320770 9.275889 5.648706 6.813202 38 H 11.038827 9.063657 10.896902 7.035357 8.940031 39 H 9.445064 7.327899 9.457147 5.023255 8.080641 40 H 7.124051 6.406765 7.537815 2.760503 5.623178 41 H 3.368442 5.282074 4.153996 3.166231 4.518356 42 H 3.389593 8.028306 4.804140 6.929047 6.056311 43 H 2.135144 8.044010 4.123772 6.554277 4.566893 44 H 2.794777 5.150980 2.700680 3.634142 2.571258 45 H 4.099362 4.583059 3.797430 2.546993 3.019477 46 H 4.247892 7.381620 6.215961 2.660782 3.061639 47 H 4.429022 8.571898 6.826824 3.898462 2.516647 48 H 3.068112 7.874323 5.718284 3.755432 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298453 4.957222 4.301647 0.000000 40 H 4.759006 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814377 10.102513 7.348788 5.443122 42 H 11.085496 12.244290 13.925650 11.587198 9.496242 43 H 9.711943 11.159173 13.134116 11.549291 9.234269 44 H 6.034565 7.108858 9.064551 8.301816 6.104211 45 H 4.819486 5.519717 7.341610 6.672112 4.591792 46 H 5.809224 6.874065 8.448862 6.369889 4.033712 47 H 5.372350 6.959555 8.856143 7.532467 5.145927 48 H 6.701118 8.107871 9.919503 8.081761 5.695846 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966557 4.514998 0.000000 45 H 4.563337 7.190333 6.075225 1.773787 0.000000 46 H 3.492228 6.400055 6.061619 4.762851 4.396052 47 H 4.894156 6.877869 5.989447 4.917821 4.818021 48 H 3.550418 5.136700 4.551170 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150733587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000027 0.000014 -0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3146 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3045 2472. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 0.000000039 -0.000001015 -0.000000715 2 9 -0.000000021 -0.000000150 -0.000000091 3 9 0.000000810 0.000001396 0.000000605 4 8 0.000000253 0.000000495 -0.000000038 5 7 -0.000000534 0.000000020 0.000000677 6 7 -0.000000914 0.000000526 0.000000749 7 7 -0.000000688 0.000000535 0.000001122 8 7 0.000000199 -0.000000382 -0.000000327 9 7 -0.000000272 -0.000000174 0.000000028 10 6 -0.000000785 0.000000753 0.000001021 11 6 -0.000000660 0.000000619 0.000000842 12 6 -0.000000320 0.000000164 0.000000185 13 6 0.000000175 -0.000000167 -0.000000019 14 6 0.000000282 -0.000000305 -0.000000412 15 6 0.000000689 -0.000000060 -0.000000568 16 6 -0.000000180 -0.000000452 -0.000000429 17 6 -0.000000264 -0.000001086 -0.000000716 18 6 -0.000000073 -0.000000614 -0.000000457 19 6 -0.000000263 -0.000000239 -0.000000110 20 6 -0.000000089 -0.000000563 -0.000000476 21 6 -0.000000421 -0.000000874 -0.000000368 22 6 -0.000000540 -0.000000711 -0.000000333 23 6 -0.000000072 -0.000000428 -0.000000175 24 6 0.000000091 -0.000000082 -0.000000036 25 6 0.000000005 -0.000000087 -0.000000221 26 6 0.000000211 0.000000384 0.000000065 27 6 0.000000479 0.000000772 0.000000307 28 6 0.000000795 0.000000964 0.000000262 29 6 0.000000594 0.000000838 0.000000381 30 6 0.000000363 0.000000453 0.000000180 31 6 0.000000238 0.000000163 -0.000000008 32 1 -0.000000985 0.000000777 0.000001251 33 1 -0.000000626 0.000000451 0.000000718 34 1 0.000000077 0.000000099 0.000000194 35 1 0.000000207 -0.000000378 -0.000000440 36 1 -0.000000408 -0.000001282 -0.000000880 37 1 -0.000000594 -0.000001164 -0.000000540 38 1 -0.000000653 -0.000000968 -0.000000368 39 1 0.000000240 0.000000232 0.000000007 40 1 0.000000330 0.000000020 -0.000000145 41 1 0.000000562 0.000000868 0.000000384 42 1 0.000000742 0.000001038 0.000000376 43 1 0.000000314 0.000000324 0.000000056 44 1 -0.000000534 -0.000000211 0.000000197 45 1 -0.000000489 -0.000000317 0.000000104 46 1 0.000000904 0.000000093 -0.000000468 47 1 0.000000899 -0.000000350 -0.000000852 48 1 0.000000887 0.000000072 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000053 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 44 DE= 1.32D-11 DEPred=-3.48D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00226 0.00278 0.00320 0.00365 0.00767 Eigenvalues --- 0.00932 0.01017 0.01297 0.01512 0.01635 Eigenvalues --- 0.01803 0.01883 0.02034 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02191 Eigenvalues --- 0.02202 0.02212 0.02218 0.02230 0.02238 Eigenvalues --- 0.02246 0.02259 0.02267 0.02273 0.02386 Eigenvalues --- 0.02396 0.02483 0.02558 0.03156 0.04388 Eigenvalues --- 0.04727 0.04858 0.05180 0.05423 0.05566 Eigenvalues --- 0.05623 0.05981 0.06504 0.06857 0.07389 Eigenvalues --- 0.07618 0.08354 0.08922 0.09606 0.12730 Eigenvalues --- 0.14852 0.15466 0.15794 0.15863 0.15930 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16012 0.16095 0.16125 0.16722 0.18660 Eigenvalues --- 0.19201 0.19711 0.20856 0.21592 0.21954 Eigenvalues --- 0.22192 0.22907 0.22953 0.23463 0.23703 Eigenvalues --- 0.23938 0.24337 0.24613 0.24886 0.24965 Eigenvalues --- 0.25022 0.25124 0.25279 0.25850 0.26680 Eigenvalues --- 0.28042 0.29230 0.30310 0.30512 0.31140 Eigenvalues --- 0.32957 0.33606 0.33762 0.34448 0.34512 Eigenvalues --- 0.34585 0.34698 0.34805 0.35137 0.35331 Eigenvalues --- 0.35420 0.35466 0.35481 0.35487 0.35507 Eigenvalues --- 0.35741 0.35947 0.36002 0.36205 0.36483 Eigenvalues --- 0.39253 0.39713 0.41160 0.41857 0.42380 Eigenvalues --- 0.42930 0.44396 0.45069 0.45577 0.46762 Eigenvalues --- 0.46837 0.47062 0.47602 0.47804 0.47962 Eigenvalues --- 0.48156 0.48852 0.50068 0.50844 0.52245 Eigenvalues --- 0.53234 0.54215 0.54457 0.56238 0.59429 Eigenvalues --- 0.63402 0.66329 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.15923860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50692 0.49308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84335 0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 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3.13954 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 -0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.499312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686266 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191254 5.098502 6 7 0 2.098573 10.919094 5.979706 7 7 0 2.727753 12.578491 4.577373 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215552 11.981487 10 6 0 3.039445 11.775697 5.626269 11 6 0 1.508602 12.177251 4.271049 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352999 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060943 22 6 0 0.817158 5.799519 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268006 5.364665 9.017975 25 6 0 1.329344 5.937610 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984008 11.826394 6.150788 33 1 0 0.881824 12.566884 3.480844 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732090 7.071786 8.952310 37 1 0 -1.024522 6.785518 10.479747 38 1 0 0.627223 5.750534 11.978822 39 1 0 3.196429 4.971458 8.617812 40 1 0 1.520085 5.990590 7.108876 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937598 11.088651 4.821835 45 1 0 -0.264824 10.108358 6.138165 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240778 6.497985 3.633346 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431363 3.904226 5.598979 2.832831 0.000000 6 N 5.897994 5.201972 6.229320 3.087743 1.348211 7 N 7.617661 5.368578 5.632447 4.462123 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030893 10.150120 10 C 7.183261 5.873625 6.196084 4.046334 2.079170 11 C 6.594927 4.059611 5.214800 3.773707 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987029 5.904093 18 C 2.541439 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272712 7.996029 9.149155 20 C 3.980823 7.627109 9.487871 4.765583 6.028472 21 C 4.697831 8.716327 10.843326 6.088780 7.024704 22 C 6.071533 9.943519 11.643309 6.976335 7.934516 23 C 6.761467 10.213689 11.229752 6.781303 7.979720 24 C 6.292358 9.306081 9.926474 5.622814 7.116210 25 C 4.977434 7.985134 8.984961 4.484014 6.091865 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961161 6.948731 6.857884 4.775334 3.121048 33 H 6.793466 3.460631 4.977423 4.253119 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828123 37 H 4.422073 8.723770 11.369340 6.589994 7.276441 38 H 6.770049 10.806067 12.691772 7.998585 8.785119 39 H 7.118074 9.748721 9.769037 5.809880 7.443322 40 H 4.919145 7.364787 7.974901 3.631090 5.590391 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156931 2.309378 6.129584 3.357636 2.073868 45 H 3.483354 3.833426 6.766255 2.730058 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161663 47 H 3.466509 4.391131 6.573764 3.933045 5.952802 48 H 4.608318 3.474441 4.879196 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401535 0.000000 9 N 9.149610 11.217077 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902632 0.000000 11 C 2.202392 1.319529 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299054 4.401204 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356444 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986431 8.013302 2.305159 7.757095 7.302858 18 C 5.199796 7.333552 1.377326 6.859996 6.501428 19 C 8.212909 10.341305 6.483990 1.162038 9.051966 20 C 5.586513 7.825187 2.460863 5.391117 6.800054 21 C 6.496901 8.754500 3.730216 4.829993 7.667259 22 C 7.223554 9.472725 4.874597 3.508028 8.282051 23 C 7.153954 9.352115 5.086559 2.591445 8.114442 24 C 6.333362 8.483490 4.247803 3.510765 7.293842 25 C 5.497793 7.681080 2.867048 4.833027 6.595694 26 C 4.046125 4.374285 4.428894 11.355115 4.672009 27 C 4.424969 4.466751 5.189292 11.529598 4.794660 28 C 5.516533 5.054140 6.538651 12.845462 5.653716 29 C 6.208652 5.531386 7.209827 13.931132 6.336005 30 C 5.945523 5.452615 6.688143 13.797031 6.243175 31 C 4.932882 4.895907 5.361837 12.574545 5.461990 32 H 2.099364 2.149293 6.311789 9.590239 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201825 4.964697 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853718 8.903581 3.348550 7.711437 8.154750 37 H 6.862254 9.081637 4.070840 5.633877 8.060643 38 H 8.054084 10.286626 5.833978 3.487585 9.081648 39 H 6.598429 8.626224 4.888259 3.493139 7.434489 40 H 5.089187 7.160126 2.518055 5.648465 6.162308 41 H 4.207375 4.510718 4.934046 10.724501 4.581884 42 H 7.157950 6.259520 8.283498 14.934049 7.164457 43 H 6.741331 6.134121 7.447121 14.706841 7.016194 44 H 3.253882 3.964113 4.089457 10.979832 4.115340 45 H 2.503607 4.182481 2.757607 9.222772 3.736342 46 H 5.620918 6.929866 2.987798 9.629765 6.638846 47 H 6.624317 7.908859 3.466987 10.530739 7.727014 48 H 6.082188 6.931859 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379651 4.269154 3.668531 4.344413 19 C 10.347425 8.967275 8.931531 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356887 6.405039 6.528726 6.143630 6.764495 22 C 9.233416 7.485465 7.595817 7.341335 7.878814 23 C 9.229299 7.676555 7.630752 7.540171 7.927117 24 C 8.337945 6.830254 6.598509 6.595055 6.865481 25 C 7.362420 5.630380 5.342180 5.233174 5.556334 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568700 4.865853 5.897360 34 H 4.335540 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604384 6.557619 6.819654 6.309628 7.042766 38 H 10.074188 8.348337 8.558683 8.273508 8.858487 39 H 8.582922 7.287356 6.940349 7.071510 7.207830 40 H 6.806480 5.139075 4.622447 4.606709 4.783139 41 H 3.970080 3.816285 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433381 6.173122 6.063915 43 H 5.035316 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764079 32 H 6.734760 7.891975 7.003003 8.833039 7.088820 33 H 5.726392 7.627605 7.211634 11.268007 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511047 8.766983 8.659814 13.627682 9.867904 44 H 3.387557 5.143020 5.010747 9.886219 6.130931 45 H 2.546514 3.913564 3.528524 8.130970 4.476560 46 H 2.764271 4.797623 4.187033 8.566516 5.081474 47 H 2.690367 4.481637 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928976 6.716759 27 C 8.706952 9.616771 9.374745 8.153608 7.066761 28 C 10.089814 11.000321 10.734776 9.492236 8.429261 29 C 10.846840 11.857044 11.718215 10.530610 9.386344 30 C 10.325537 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188217 9.146916 7.882895 32 H 7.861697 8.307915 8.037760 7.274571 6.769196 33 H 9.091106 10.051055 10.100860 9.189847 8.135209 34 H 5.119824 6.011383 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096865 8.254960 8.566856 7.787651 6.550972 45 H 5.418790 6.521228 6.821032 6.100095 4.907623 46 H 6.437412 7.422767 7.300720 6.143302 4.914372 47 H 6.772028 7.925770 8.079171 7.113914 5.803914 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471269 7.242272 7.251107 33 H 3.123104 3.608481 4.018155 4.037129 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203769 37 H 8.338185 9.148765 10.518076 11.161010 10.515363 38 H 10.058899 10.640915 12.026478 12.853658 12.385885 39 H 8.153805 8.194045 9.479222 10.610475 10.587434 40 H 5.895920 6.129902 7.470282 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188118 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914231 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692571 8.555315 5.240098 5.202169 37 H 9.137868 8.320799 9.275936 5.648722 6.813209 38 H 11.038841 9.063667 10.896929 7.035367 8.940035 39 H 9.445043 7.327799 9.457078 5.023233 8.080635 40 H 7.124029 6.406673 7.537747 2.760469 5.623172 41 H 3.368442 5.282091 4.153963 3.166231 4.518356 42 H 3.389593 8.028334 4.804123 6.929047 6.056312 43 H 2.135144 8.044031 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700691 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546994 3.019469 46 H 4.247885 7.381620 6.215941 2.660787 3.061638 47 H 4.429021 8.571897 6.826818 3.898463 2.516649 48 H 3.068107 7.874332 5.718271 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348761 5.443091 42 H 11.085498 12.244309 13.925662 11.587174 9.496218 43 H 9.711949 11.159194 13.134131 11.549271 9.234249 44 H 6.034585 7.108901 9.064580 8.301787 6.104178 45 H 4.819500 5.519759 7.341638 6.672081 4.591753 46 H 5.809220 6.874062 8.448862 6.369909 4.033737 47 H 5.372338 6.959537 8.856132 7.532490 5.145954 48 H 6.701111 8.107869 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550422 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152874002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3520 700. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000104 -0.000000993 -0.000000779 2 9 -0.000000004 -0.000000167 -0.000000118 3 9 0.000000899 0.000001371 0.000000557 4 8 0.000000211 0.000000365 0.000000137 5 7 -0.000000534 0.000000371 0.000000455 6 7 -0.000000662 0.000000298 0.000000828 7 7 -0.000000986 0.000000728 0.000001019 8 7 0.000000098 -0.000000399 -0.000000267 9 7 -0.000000237 -0.000000202 0.000000044 10 6 -0.000000814 0.000000589 0.000001129 11 6 -0.000000639 0.000000534 0.000000794 12 6 -0.000000454 -0.000000081 0.000000197 13 6 0.000000107 0.000000089 0.000000024 14 6 0.000000278 -0.000000245 -0.000000371 15 6 0.000000756 -0.000000096 -0.000000573 16 6 0.000000009 -0.000000470 -0.000000495 17 6 -0.000000149 -0.000001043 -0.000000714 18 6 -0.000000083 -0.000000667 -0.000000455 19 6 -0.000000229 -0.000000263 -0.000000056 20 6 -0.000000146 -0.000000547 -0.000000416 21 6 -0.000000391 -0.000000825 -0.000000460 22 6 -0.000000466 -0.000000717 -0.000000312 23 6 -0.000000219 -0.000000351 -0.000000202 24 6 0.000000047 -0.000000082 -0.000000145 25 6 0.000000050 -0.000000179 -0.000000172 26 6 0.000000266 0.000000361 0.000000134 27 6 0.000000525 0.000000759 0.000000284 28 6 0.000000680 0.000000988 0.000000375 29 6 0.000000606 0.000000847 0.000000316 30 6 0.000000376 0.000000451 0.000000131 31 6 0.000000190 0.000000214 0.000000052 32 1 -0.000000924 0.000000792 0.000001279 33 1 -0.000000555 0.000000418 0.000000809 34 1 0.000000156 0.000000157 0.000000041 35 1 0.000000163 -0.000000420 -0.000000449 36 1 -0.000000365 -0.000001302 -0.000000849 37 1 -0.000000592 -0.000001117 -0.000000542 38 1 -0.000000635 -0.000000946 -0.000000369 39 1 0.000000231 0.000000198 0.000000024 40 1 0.000000291 0.000000021 -0.000000153 41 1 0.000000575 0.000000879 0.000000357 42 1 0.000000735 0.000001036 0.000000388 43 1 0.000000308 0.000000319 0.000000072 44 1 -0.000000491 -0.000000216 0.000000158 45 1 -0.000000516 -0.000000260 0.000000128 46 1 0.000000871 0.000000088 -0.000000478 47 1 0.000000871 -0.000000349 -0.000000841 48 1 0.000000894 0.000000065 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000545 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 0.000000023 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 45 DE= -3.82D-11 DEPred=-2.50D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00274 0.00317 0.00371 0.00772 Eigenvalues --- 0.00933 0.01001 0.01352 0.01490 0.01636 Eigenvalues --- 0.01804 0.01883 0.02035 0.02071 0.02078 Eigenvalues --- 0.02139 0.02150 0.02178 0.02184 0.02192 Eigenvalues --- 0.02200 0.02212 0.02219 0.02231 0.02237 Eigenvalues --- 0.02246 0.02259 0.02269 0.02273 0.02363 Eigenvalues --- 0.02396 0.02490 0.02562 0.03164 0.04457 Eigenvalues --- 0.04739 0.04882 0.05148 0.05385 0.05562 Eigenvalues --- 0.05624 0.05940 0.06493 0.06862 0.07244 Eigenvalues --- 0.07546 0.08347 0.08929 0.09614 0.12712 Eigenvalues --- 0.14694 0.15368 0.15835 0.15878 0.15929 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16013 0.16097 0.16126 0.16744 0.18520 Eigenvalues --- 0.19247 0.19665 0.20960 0.21845 0.21884 Eigenvalues --- 0.22155 0.22839 0.22939 0.23475 0.23701 Eigenvalues --- 0.23939 0.24398 0.24582 0.24882 0.24967 Eigenvalues --- 0.25033 0.25141 0.25279 0.25850 0.26804 Eigenvalues --- 0.28081 0.29219 0.30186 0.30530 0.31094 Eigenvalues --- 0.32995 0.33690 0.33886 0.34445 0.34513 Eigenvalues --- 0.34600 0.34702 0.34806 0.35090 0.35334 Eigenvalues --- 0.35420 0.35466 0.35479 0.35490 0.35506 Eigenvalues --- 0.35745 0.35944 0.36002 0.36221 0.36508 Eigenvalues --- 0.39270 0.39702 0.41302 0.41909 0.42403 Eigenvalues --- 0.43069 0.44448 0.45296 0.45572 0.46741 Eigenvalues --- 0.46850 0.47065 0.47391 0.47774 0.47869 Eigenvalues --- 0.48142 0.48779 0.50161 0.50508 0.52594 Eigenvalues --- 0.53088 0.54067 0.54420 0.56174 0.59474 Eigenvalues --- 0.63410 0.66341 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.30063488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35597053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 -0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.951925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017048 10.803554 2.800266 3 9 0 2.367693 9.393054 -0.053796 4 8 0 1.083269 8.432203 4.456985 5 7 0 1.115165 11.191258 5.098501 6 7 0 2.098574 10.919098 5.979698 7 7 0 2.727737 12.578508 4.577372 8 7 0 -0.485000 7.382051 6.489158 9 7 0 3.758841 4.215538 11.981487 10 6 0 3.039439 11.775709 5.626262 11 6 0 1.508586 12.177263 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194240 4.173445 14 6 0 -1.349250 8.335510 4.372090 15 6 0 -1.352991 7.109445 3.452107 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279774 8.045879 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977915 4.697866 11.268853 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112206 6.373165 10.060945 22 6 0 0.817166 5.799535 10.912017 23 6 0 2.015255 5.289612 10.393450 24 6 0 2.267993 5.364637 9.017972 25 6 0 1.329334 5.937585 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174579 9.305669 1.964308 28 6 0 1.282527 9.740938 0.652594 29 6 0 0.310028 10.521392 0.047568 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984005 11.826409 6.150776 33 1 0 0.881802 12.566897 3.480853 34 1 0 0.929527 8.011447 5.323502 35 1 0 -2.212376 8.964069 4.134454 36 1 0 -2.732086 7.071795 8.952313 37 1 0 -1.024503 6.785557 10.479751 38 1 0 0.627238 5.750567 11.978827 39 1 0 3.196408 4.971412 8.617807 40 1 0 1.520067 5.990549 7.108871 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430109 10.843373 -0.980661 43 1 0 -1.602560 11.481860 0.373421 44 1 0 -0.937603 11.088645 4.821838 45 1 0 -0.264823 10.108355 6.138166 46 1 0 -0.464700 6.500483 3.634452 47 1 0 -2.240771 6.497980 3.633344 48 1 0 -1.355295 7.415904 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899454 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431356 3.904223 5.598976 2.832834 0.000000 6 N 5.897993 5.201969 6.229309 3.087742 1.348211 7 N 7.617654 5.368571 5.632447 4.462130 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359416 9 N 9.344967 12.690849 13.175355 9.030896 10.150132 10 C 7.183258 5.873619 6.196075 4.046337 2.079170 11 C 6.594917 4.059604 5.214805 3.773716 1.345978 12 C 4.082263 3.014365 5.819784 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714110 3.809502 5.599082 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713962 6.321447 9.527365 4.987028 5.904088 18 C 2.541439 6.340807 8.784345 4.085921 5.319630 19 C 8.185958 11.573506 12.272715 7.996031 9.149166 20 C 3.980823 7.627108 9.487872 4.765584 6.028476 21 C 4.697831 8.716320 10.843321 6.088775 7.024693 22 C 6.071533 9.943514 11.643306 6.976331 7.934510 23 C 6.761466 10.213690 11.229755 6.781305 7.979729 24 C 6.292357 9.306087 9.926483 5.622824 7.116234 25 C 4.977432 7.985141 8.984970 4.484024 6.091889 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028135 4.679479 29 C 7.827601 3.615557 2.348916 4.940199 5.158381 30 C 6.911242 2.342795 3.606130 4.791650 4.725789 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961160 6.948725 6.857871 4.775335 3.121048 33 H 6.793452 3.460623 4.977439 4.253130 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193163 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051084 6.828117 37 H 4.422073 8.723757 11.369329 6.589982 7.276416 38 H 6.770050 10.806058 12.691765 7.998578 8.785105 39 H 7.118072 9.748732 9.769052 5.809895 7.443358 40 H 4.919143 7.364799 7.974917 3.631111 5.590430 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127522 43 H 7.349187 2.553719 4.506499 5.761040 5.458650 44 H 4.156918 2.309379 6.129585 3.357636 2.073868 45 H 3.483347 3.833428 6.766254 2.730056 2.039105 46 H 4.209361 4.649953 5.476549 2.608507 5.161665 47 H 3.466516 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474444 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409660 6.401544 0.000000 9 N 9.149627 11.217101 7.629067 0.000000 10 C 1.320579 1.357135 5.698288 9.902656 0.000000 11 C 2.202393 1.319529 5.646984 11.309443 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299052 4.401207 2.971502 10.015630 4.285087 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728480 6.915867 3.170394 10.356440 6.767157 16 C 4.683774 6.410884 1.303407 8.889194 5.954832 17 C 5.986432 8.013298 2.305159 7.757094 7.302858 18 C 5.199802 7.333556 1.377326 6.859996 6.501434 19 C 8.212925 10.341326 6.483990 1.162038 9.051988 20 C 5.586521 7.825197 2.460862 5.391117 6.800066 21 C 6.496894 8.754492 3.730214 4.829993 7.667253 22 C 7.223552 9.472723 4.874595 3.508028 8.282050 23 C 7.153968 9.352133 5.086559 2.591445 8.114462 24 C 6.333392 8.483527 4.247804 3.510765 7.293880 25 C 5.497823 7.681114 2.867050 4.833027 6.595730 26 C 4.046119 4.374284 4.428894 11.355117 4.672004 27 C 4.424961 4.466752 5.189293 11.529601 4.794654 28 C 5.516524 5.054138 6.538652 12.845465 5.653707 29 C 6.208642 5.531380 7.209827 13.931135 6.335995 30 C 5.945515 5.452608 6.688143 13.797034 6.243166 31 C 4.932877 4.895901 5.361837 12.574547 5.461983 32 H 2.099364 2.149293 6.311800 9.590268 1.081614 33 H 3.231099 2.147082 6.148225 12.259009 3.143907 34 H 3.201827 4.964706 1.937983 8.169620 4.325859 35 H 5.080487 6.137187 3.321331 10.944401 6.141040 36 H 6.853718 8.903575 3.348550 7.711435 8.154748 37 H 6.862233 9.081611 4.070836 5.633878 8.060621 38 H 8.054072 10.286613 5.833976 3.487586 9.081637 39 H 6.598472 8.626278 4.888261 3.493139 7.434544 40 H 5.089233 7.160178 2.518058 5.648465 6.162361 41 H 4.207367 4.510723 4.934047 10.724504 4.581880 42 H 7.157940 6.259514 8.283499 14.934052 7.164445 43 H 6.741323 6.134111 7.447121 14.706844 7.016185 44 H 3.253883 3.964110 4.089455 10.979834 4.115340 45 H 2.503609 4.182481 2.757609 9.222774 3.736344 46 H 5.620917 6.929872 2.987794 9.629759 6.638848 47 H 6.624317 7.908861 3.466985 10.530734 7.727015 48 H 6.082185 6.931860 4.177759 11.319913 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781588 4.814262 3.912139 4.671088 18 C 6.654104 4.379648 4.269153 3.668531 4.344413 19 C 10.347440 8.967279 8.931533 8.917520 9.256024 20 C 7.363537 5.360686 5.283152 4.931260 5.474570 21 C 8.356876 6.405026 6.528720 6.143627 6.764496 22 C 9.233411 7.485456 7.595812 7.341334 7.878814 23 C 9.229312 7.676557 7.630754 7.540171 7.927113 24 C 8.337975 6.830267 6.598517 6.595056 6.865475 25 C 7.362448 5.630394 5.342189 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698470 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659183 29 C 4.692150 5.078043 4.349579 5.121794 5.098814 30 C 4.377418 4.391278 3.848008 4.420006 4.640090 31 C 3.687251 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212202 6.617681 7.616829 33 H 1.081243 2.861084 3.568705 4.865854 5.897365 34 H 4.335548 2.645419 1.922152 2.490588 3.086361 35 H 4.918214 2.741260 2.168083 1.093866 2.154942 36 H 8.121779 5.739933 5.873583 4.948500 5.670590 37 H 8.604358 6.557596 6.819641 6.309623 7.042769 38 H 10.074174 8.348322 8.558674 8.273505 8.858488 39 H 8.582966 7.287377 6.940363 7.071512 7.207821 40 H 6.806524 5.139100 4.622464 4.606712 4.783128 41 H 3.970089 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035310 5.072337 4.697070 5.094412 5.353373 44 H 2.733550 1.091619 2.187424 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043587 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871047 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982841 8.551299 12.920849 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093681 31 C 4.524967 6.847024 6.606917 11.493040 7.764079 32 H 6.734764 7.891978 7.003012 8.833066 7.088835 33 H 5.726390 7.627595 7.211633 11.268020 8.068064 34 H 2.449425 4.198628 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049922 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659813 13.627684 9.867903 44 H 3.387552 5.143009 5.010741 9.886220 6.130927 45 H 2.546514 3.913557 3.528520 8.130971 4.476558 46 H 2.764271 4.797625 4.187031 8.566511 5.081471 47 H 2.690368 4.481642 4.391714 9.422106 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037087 7.928984 6.716767 27 C 8.706947 9.616767 9.374747 8.153617 7.066770 28 C 10.089809 11.000317 10.734778 9.492245 8.429269 29 C 10.846834 11.857039 11.718217 10.530618 9.386352 30 C 10.325530 11.435308 11.459014 10.365937 9.133235 31 C 8.970763 10.103969 10.188218 9.146923 7.882903 32 H 7.861694 8.307917 8.037784 7.274614 6.769236 33 H 9.091094 10.051048 10.100871 9.189873 8.135233 34 H 5.119819 6.011379 5.855900 4.737743 3.548400 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283890 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683346 7.410353 6.424807 42 H 11.924510 12.923850 12.756463 11.548465 10.425902 43 H 11.052966 12.214987 12.322074 11.275189 10.009889 44 H 7.096850 8.254949 8.566856 7.787661 6.550982 45 H 5.418776 6.521218 6.821032 6.100107 4.907636 46 H 6.437412 7.422766 7.300715 6.143293 4.914363 47 H 6.772032 7.925773 8.079167 7.113905 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636800 6.471257 7.242259 7.251096 33 H 3.123111 3.608495 4.018168 4.037136 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338173 9.148754 10.518064 11.160999 10.515351 38 H 10.058890 10.640907 12.026471 12.853651 12.385877 39 H 8.153818 8.194060 9.479237 10.610489 10.587447 40 H 5.895936 6.129919 7.470298 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320660 3.653175 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663568 3.188118 3.927911 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956626 4.914240 0.000000 35 H 2.824332 7.117140 4.793903 3.491831 0.000000 36 H 7.844001 8.692573 8.555302 5.240098 5.202169 37 H 9.137855 8.320779 9.275908 5.648712 6.813205 38 H 11.038833 9.063659 10.896913 7.035360 8.940033 39 H 9.445056 7.327860 9.457118 5.023246 8.080638 40 H 7.124042 6.406730 7.537788 2.760490 5.623176 41 H 3.368442 5.282084 4.153979 3.166231 4.518356 42 H 3.389593 8.028320 4.804130 6.929047 6.056312 43 H 2.135144 8.044020 4.123773 6.554277 4.566894 44 H 2.794776 5.150980 2.700686 3.634142 2.571257 45 H 4.099361 4.583056 3.797432 2.546993 3.019473 46 H 4.247888 7.381622 6.215950 2.660784 3.061639 47 H 4.429022 8.571899 6.826820 3.898462 2.516648 48 H 3.068109 7.874329 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814382 10.102516 7.348777 5.443110 42 H 11.085497 12.244297 13.925654 11.587188 9.496232 43 H 9.711946 11.159182 13.134122 11.549283 9.234261 44 H 6.034573 7.108875 9.064562 8.301805 6.104199 45 H 4.819492 5.519734 7.341621 6.672101 4.591778 46 H 5.809223 6.874064 8.448863 6.369898 4.033722 47 H 5.372344 6.959547 8.856138 7.532476 5.145937 48 H 6.701115 8.107870 9.919503 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514997 0.000000 45 H 4.563337 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917822 4.818020 48 H 3.550421 5.136699 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151438111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1642 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000073 -0.000000999 -0.000000738 2 9 -0.000000022 -0.000000162 -0.000000107 3 9 0.000000875 0.000001374 0.000000566 4 8 0.000000217 0.000000392 0.000000147 5 7 -0.000000601 0.000000190 0.000000693 6 7 -0.000000766 0.000000414 0.000000674 7 7 -0.000000760 0.000000781 0.000001138 8 7 0.000000101 -0.000000374 -0.000000327 9 7 -0.000000296 -0.000000156 -0.000000009 10 6 -0.000000864 0.000000607 0.000001064 11 6 -0.000000592 0.000000408 0.000000780 12 6 -0.000000381 0.000000026 0.000000232 13 6 0.000000153 0.000000035 0.000000008 14 6 0.000000263 -0.000000269 -0.000000376 15 6 0.000000756 -0.000000078 -0.000000570 16 6 0.000000022 -0.000000494 -0.000000436 17 6 -0.000000223 -0.000001076 -0.000000684 18 6 -0.000000082 -0.000000613 -0.000000525 19 6 -0.000000076 -0.000000364 0.000000078 20 6 -0.000000141 -0.000000562 -0.000000397 21 6 -0.000000410 -0.000000838 -0.000000432 22 6 -0.000000594 -0.000000687 -0.000000295 23 6 -0.000000216 -0.000000345 -0.000000224 24 6 0.000000092 -0.000000065 -0.000000199 25 6 0.000000021 -0.000000136 -0.000000223 26 6 0.000000252 0.000000369 0.000000106 27 6 0.000000507 0.000000758 0.000000296 28 6 0.000000732 0.000000972 0.000000342 29 6 0.000000596 0.000000846 0.000000323 30 6 0.000000358 0.000000458 0.000000148 31 6 0.000000226 0.000000204 0.000000039 32 1 -0.000000964 0.000000797 0.000001251 33 1 -0.000000611 0.000000454 0.000000712 34 1 0.000000139 0.000000151 0.000000048 35 1 0.000000167 -0.000000409 -0.000000452 36 1 -0.000000378 -0.000001300 -0.000000862 37 1 -0.000000593 -0.000001154 -0.000000545 38 1 -0.000000641 -0.000000979 -0.000000351 39 1 0.000000271 0.000000217 0.000000025 40 1 0.000000316 0.000000042 -0.000000144 41 1 0.000000568 0.000000877 0.000000361 42 1 0.000000738 0.000001039 0.000000376 43 1 0.000000307 0.000000325 0.000000064 44 1 -0.000000520 -0.000000209 0.000000167 45 1 -0.000000510 -0.000000278 0.000000098 46 1 0.000000873 0.000000093 -0.000000476 47 1 0.000000875 -0.000000349 -0.000000841 48 1 0.000000890 0.000000066 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000039 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 46 DE= 1.18D-11 DEPred=-2.95D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00267 0.00318 0.00359 0.00768 Eigenvalues --- 0.00932 0.01021 0.01312 0.01522 0.01637 Eigenvalues --- 0.01804 0.01883 0.02034 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02191 Eigenvalues --- 0.02203 0.02212 0.02219 0.02230 0.02238 Eigenvalues --- 0.02245 0.02259 0.02267 0.02273 0.02360 Eigenvalues --- 0.02395 0.02486 0.02554 0.03156 0.04409 Eigenvalues --- 0.04726 0.04856 0.05180 0.05413 0.05567 Eigenvalues --- 0.05624 0.05980 0.06500 0.06877 0.07365 Eigenvalues --- 0.07628 0.08352 0.08925 0.09611 0.12724 Eigenvalues --- 0.14845 0.15439 0.15811 0.15873 0.15930 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16014 0.16096 0.16130 0.16726 0.18647 Eigenvalues --- 0.19220 0.19742 0.20868 0.21652 0.21953 Eigenvalues --- 0.22212 0.22904 0.22937 0.23463 0.23711 Eigenvalues --- 0.23939 0.24410 0.24614 0.24889 0.24964 Eigenvalues --- 0.25029 0.25133 0.25285 0.25848 0.26742 Eigenvalues --- 0.28077 0.29232 0.30303 0.30519 0.31157 Eigenvalues --- 0.32986 0.33615 0.33816 0.34450 0.34513 Eigenvalues --- 0.34592 0.34696 0.34805 0.35131 0.35332 Eigenvalues --- 0.35420 0.35466 0.35479 0.35486 0.35507 Eigenvalues --- 0.35755 0.35945 0.36002 0.36199 0.36488 Eigenvalues --- 0.39218 0.39703 0.41384 0.41959 0.42392 Eigenvalues --- 0.43063 0.44429 0.45071 0.45577 0.46748 Eigenvalues --- 0.46854 0.47066 0.47594 0.47825 0.47931 Eigenvalues --- 0.48156 0.48826 0.50018 0.50768 0.52488 Eigenvalues --- 0.53210 0.54146 0.54466 0.56244 0.59474 Eigenvalues --- 0.63404 0.66269 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.53271577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21985612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.031715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973197 6.686264 2 9 0 -2.017046 10.803566 2.800271 3 9 0 2.367670 9.393028 -0.053810 4 8 0 1.083264 8.432206 4.456984 5 7 0 1.115182 11.191251 5.098502 6 7 0 2.098569 10.919097 5.979724 7 7 0 2.727783 12.578467 4.577374 8 7 0 -0.485001 7.382066 6.489162 9 7 0 3.758854 4.215567 11.981490 10 6 0 3.039453 11.775688 5.626288 11 6 0 1.508633 12.177232 4.271038 12 6 0 -0.112508 10.433360 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335524 4.372095 15 6 0 -1.353010 7.109460 3.452108 16 6 0 -1.469538 7.890088 5.802525 17 6 0 -2.182040 7.279753 8.045874 18 6 0 -0.861748 7.036276 7.768036 19 6 0 2.977926 4.697889 11.268855 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112232 6.373112 10.060938 22 6 0 0.817142 5.799489 10.912010 23 6 0 2.015262 5.289628 10.393451 24 6 0 2.268026 5.364708 9.017981 25 6 0 1.329362 5.937649 8.174896 26 6 0 0.057227 9.651101 2.724517 27 6 0 1.174567 9.305659 1.964301 28 6 0 1.282511 9.740922 0.652584 29 6 0 0.310014 10.521381 0.047561 30 6 0 -0.809297 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104076 32 1 0 3.984009 11.826386 6.150820 33 1 0 0.881871 12.566856 3.480817 34 1 0 0.929522 8.011452 5.323503 35 1 0 -2.212379 8.964089 4.134464 36 1 0 -2.732098 7.071764 8.952303 37 1 0 -1.024554 6.785453 10.479740 38 1 0 0.627194 5.750476 11.978814 39 1 0 3.196464 4.971533 8.617821 40 1 0 1.520117 5.990656 7.108885 41 1 0 1.954782 8.699928 2.408049 42 1 0 0.430091 10.843359 -0.980669 43 1 0 -1.602566 11.481863 0.373420 44 1 0 -0.937589 11.088663 4.821832 45 1 0 -0.264822 10.108366 6.138162 46 1 0 -0.464720 6.500495 3.634446 47 1 0 -2.240790 6.497997 3.633352 48 1 0 -1.355321 7.415920 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240280 4.787499 0.000000 5 N 5.431379 3.904230 5.598987 2.832825 0.000000 6 N 5.898000 5.201976 6.229353 3.087752 1.348210 7 N 7.617678 5.368591 5.632457 4.462110 2.190074 8 N 2.554128 5.259443 7.415672 2.773445 4.359405 9 N 9.344968 12.690844 13.175353 9.030892 10.150108 10 C 7.183269 5.873634 6.196118 4.046335 2.079169 11 C 6.594949 4.059622 5.214791 3.773690 1.345978 12 C 4.082288 3.014363 5.819787 2.420188 1.442809 13 C 4.030452 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714094 3.809496 5.599072 2.948705 5.046147 16 C 1.736433 4.219200 7.160982 2.936183 4.251365 17 C 1.713962 6.321458 9.527365 4.987032 5.904108 18 C 2.541438 6.340810 8.784344 4.085921 5.319632 19 C 8.185959 11.573502 12.272713 7.996027 9.149143 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697829 8.716337 10.843337 6.088791 7.024727 22 C 6.071531 9.943527 11.643319 6.976344 7.934533 23 C 6.761467 10.213687 11.229753 6.781301 7.979711 24 C 6.292359 9.306070 9.926464 5.622801 7.116176 25 C 4.977435 7.985123 8.984950 4.483998 6.091831 26 C 5.256068 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623392 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679491 29 C 7.827604 3.615557 2.348916 4.940201 5.158394 30 C 6.911248 2.342795 3.606130 4.791651 4.725802 31 C 5.591029 1.354064 4.064782 3.681010 3.695390 32 H 7.961164 6.948741 6.857931 4.775339 3.121048 33 H 6.793494 3.460644 4.977386 4.253092 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193152 35 H 2.838205 2.280768 6.221132 3.353831 4.118529 36 H 2.449560 7.230847 10.606883 6.051089 6.828142 37 H 4.422070 8.723790 11.369359 6.590013 7.276486 38 H 6.770047 10.806080 12.691788 7.998599 8.785150 39 H 7.118075 9.748702 9.769018 5.809857 7.443268 40 H 4.919148 7.364766 7.974878 3.631058 5.590331 41 H 6.557861 4.511602 2.590678 2.242623 3.761669 42 H 8.861470 4.503951 2.591667 5.984009 6.127536 43 H 7.349195 2.553720 4.506499 5.761040 5.458663 44 H 4.156956 2.309376 6.129584 3.357636 2.073870 45 H 3.483371 3.833420 6.766258 2.730057 2.039104 46 H 4.209348 4.649945 5.476533 2.608511 5.161661 47 H 3.466491 4.391128 6.573756 3.933047 5.952801 48 H 4.608308 3.474434 4.879190 3.346279 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409643 6.401523 0.000000 9 N 9.149593 11.217046 7.629068 0.000000 10 C 1.320579 1.357134 5.698266 9.902603 0.000000 11 C 2.202393 1.319529 5.646969 11.309405 2.083590 12 C 2.426118 3.598540 3.370294 10.045089 3.464986 13 C 3.299062 4.401202 2.971499 10.015627 4.285091 14 C 4.598568 5.887866 2.477497 10.048369 5.715637 15 C 5.728488 6.915861 3.170402 10.356453 6.767161 16 C 4.683768 6.410881 1.303407 8.889195 5.954825 17 C 5.986436 8.013315 2.305159 7.757095 7.302863 18 C 5.199792 7.333549 1.377326 6.859997 6.501421 19 C 8.212892 10.341276 6.483990 1.162038 9.051938 20 C 5.586504 7.825177 2.460862 5.391117 6.800041 21 C 6.496917 8.754519 3.730218 4.829992 7.667273 22 C 7.223565 9.472735 4.874598 3.508028 8.282058 23 C 7.153939 9.352091 5.086559 2.591445 8.114418 24 C 6.333321 8.483436 4.247801 3.510766 7.293788 25 C 5.497752 7.681029 2.867046 4.833027 6.595643 26 C 4.046142 4.374291 4.428893 11.355114 4.672025 27 C 4.424996 4.466756 5.189291 11.529599 4.794684 28 C 5.516563 5.054152 6.538650 12.845463 5.653746 29 C 6.208677 5.531403 7.209825 13.931132 6.336034 30 C 5.945541 5.452633 6.688141 13.797031 6.243198 31 C 4.932896 4.895920 5.361835 12.574543 5.462007 32 H 2.099364 2.149293 6.311775 9.590202 1.081614 33 H 3.231098 2.147082 6.148213 12.258975 3.143907 34 H 3.201828 4.964684 1.937979 8.169618 4.325848 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853725 8.903600 3.348551 7.711439 8.154758 37 H 6.862292 9.081683 4.070844 5.633876 8.060682 38 H 8.054109 10.286654 5.833981 3.487585 9.081671 39 H 6.598368 8.626142 4.888256 3.493141 7.434410 40 H 5.089120 7.160046 2.518050 5.648465 6.162229 41 H 4.207405 4.510717 4.934044 10.724502 4.581907 42 H 7.157976 6.259539 8.283497 14.934049 7.164488 43 H 6.741346 6.134141 7.447119 14.706840 7.016217 44 H 3.253878 3.964117 4.089460 10.979832 4.115339 45 H 2.503598 4.182480 2.757606 9.222772 3.736336 46 H 5.620928 6.929858 2.987806 9.629777 6.638850 47 H 6.624320 7.908856 3.466991 10.530746 7.727016 48 H 6.082201 6.931860 4.177766 11.319928 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877241 3.914918 2.558623 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201094 4.781613 4.814271 3.912139 4.671078 18 C 6.654106 4.379660 4.269156 3.668531 4.344413 19 C 10.347406 8.967275 8.931530 8.917521 9.256036 20 C 7.363528 5.360693 5.283153 4.931261 5.474575 21 C 8.356911 6.405063 6.528739 6.143633 6.764493 22 C 9.233432 7.485484 7.595827 7.341338 7.878815 23 C 9.229284 7.676555 7.630751 7.540172 7.927123 24 C 8.337902 6.830237 6.598497 6.595054 6.865493 25 C 7.362379 5.630361 5.342167 5.233172 5.556346 26 C 3.298431 2.513576 1.523528 2.534453 2.996347 27 C 3.698455 3.578586 2.531648 3.620541 3.664083 28 C 4.368059 4.719049 3.806486 4.768239 4.659173 29 C 4.692152 5.078044 4.349579 5.121791 5.098804 30 C 4.377429 4.391278 3.848008 4.420004 4.640080 31 C 3.687261 3.108496 2.562035 3.122624 3.617293 32 H 3.127963 4.450961 5.212209 6.617681 7.616837 33 H 1.081243 2.861086 3.568687 4.865848 5.897346 34 H 4.335525 2.645418 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154942 36 H 8.121813 5.739962 5.873592 4.948499 5.670577 37 H 8.604435 6.557660 6.819677 6.309634 7.042760 38 H 10.074221 8.348366 8.558698 8.273512 8.858484 39 H 8.582854 7.287324 6.940329 7.071506 7.207845 40 H 6.806410 5.139037 4.622421 4.606704 4.783157 41 H 3.970065 3.816289 2.721735 3.860950 3.815906 42 H 5.524753 6.125768 5.433381 6.173119 6.063907 43 H 5.035328 5.072336 4.697070 5.094410 5.353364 44 H 2.733561 1.091619 2.187427 2.819842 4.228803 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861839 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761913 2.452558 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765071 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573440 8.982845 8.551299 12.920845 9.549411 30 C 5.867104 8.209155 7.960239 12.736001 9.093681 31 C 4.524968 6.847032 6.606920 11.493036 7.764080 32 H 6.734755 7.891974 7.002992 8.833004 7.088802 33 H 5.726395 7.627630 7.211641 11.267990 8.068059 34 H 2.449424 4.198631 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683483 4.593670 2.150349 41 H 4.889200 7.135494 6.279334 9.776350 6.912614 42 H 7.638201 10.049925 9.628217 13.939479 10.620299 43 H 6.511046 8.766987 8.659815 13.627681 9.867904 44 H 3.387567 5.143044 5.010759 9.886220 6.130939 45 H 2.546517 3.913584 3.528534 8.130970 4.476566 46 H 2.764271 4.797617 4.187034 8.566527 5.081479 47 H 2.690364 4.481623 4.391709 9.422117 5.575194 48 H 3.434141 5.704545 5.400857 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385693 0.000000 26 C 8.037227 9.080057 9.037085 7.928965 6.716746 27 C 8.706964 9.616781 9.374745 8.153597 7.066749 28 C 10.089825 11.000331 10.734776 9.492225 8.429249 29 C 10.846850 11.857053 11.718214 10.530599 9.386332 30 C 10.325547 11.435322 11.459011 10.365919 9.133216 31 C 8.970781 10.103983 10.188215 9.146905 7.882884 32 H 7.861706 8.307916 8.037729 7.274510 6.769140 33 H 9.091133 10.051073 10.100847 9.189806 8.135170 34 H 5.119835 6.011391 5.855897 4.737722 3.548376 35 H 6.800506 8.070181 8.399377 7.541771 6.166714 36 H 2.929314 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261558 9.056717 8.683343 7.410332 6.424785 42 H 11.924526 12.923863 12.756461 11.548446 10.425883 43 H 11.052983 12.215001 12.322072 11.275171 10.009871 44 H 7.096891 8.254981 8.566859 7.787637 6.550957 45 H 5.418817 6.521249 6.821034 6.100079 4.907605 46 H 6.437412 7.422770 7.300729 6.143318 4.914387 47 H 6.772017 7.925763 8.079175 7.113929 5.803929 48 H 7.827755 8.929299 8.928949 7.816106 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647215 5.636841 6.471309 7.242309 7.251135 33 H 3.123084 3.608449 4.018123 4.037108 3.598047 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037038 4.994118 5.048802 4.095581 36 H 7.295110 8.311708 9.598271 10.022412 9.203773 37 H 8.338206 9.148785 10.518095 11.161030 10.515383 38 H 10.058914 10.640931 12.026494 12.853674 12.385900 39 H 8.153785 8.194025 9.479203 10.610456 10.587415 40 H 5.895896 6.129877 7.470259 8.476681 8.315505 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967090 4.035604 45 H 3.459160 4.487460 5.711464 6.131594 5.426065 46 H 3.320651 3.653162 4.737582 5.443665 5.226033 47 H 4.006111 4.725818 5.640495 5.962559 5.409019 48 H 2.663564 3.188114 3.927903 4.238660 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504175 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956619 4.914211 0.000000 35 H 2.824330 7.117138 4.793909 3.491829 0.000000 36 H 7.844009 8.692573 8.555347 5.240101 5.202170 37 H 9.137888 8.320833 9.275990 5.648741 6.813216 38 H 11.038856 9.063686 10.896965 7.035381 8.940039 39 H 9.445024 7.327710 9.457012 5.023213 8.080630 40 H 7.124007 6.406590 7.537681 2.760436 5.623167 41 H 3.368442 5.282124 4.153926 3.166233 4.518354 42 H 3.389593 8.028375 4.804103 6.929048 6.056310 43 H 2.135144 8.044057 4.123779 6.554276 4.566893 44 H 2.794774 5.150977 2.700705 3.634144 2.571260 45 H 4.099358 4.583046 3.797441 2.546994 3.019463 46 H 4.247877 7.381629 6.215919 2.660791 3.061638 47 H 4.429016 8.571901 6.826809 3.898465 2.516650 48 H 3.068099 7.874347 5.718254 3.755444 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308840 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298468 4.957222 4.301648 0.000000 40 H 4.759024 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814412 10.102539 7.348740 5.443064 42 H 11.085499 12.244328 13.925678 11.587155 9.496197 43 H 9.711954 11.159214 13.134146 11.549253 9.234229 44 H 6.034611 7.108945 9.064611 8.301759 6.104146 45 H 4.819522 5.519804 7.341669 6.672051 4.591715 46 H 5.809212 6.874057 8.448862 6.369930 4.033762 47 H 5.372321 6.959518 8.856119 7.532513 5.145983 48 H 6.701102 8.107865 9.919503 8.081791 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966551 4.514993 0.000000 45 H 4.563342 7.190332 6.075221 1.773788 0.000000 46 H 3.492212 6.400035 6.061602 4.762854 4.396054 47 H 4.894149 6.877860 5.989441 4.917827 4.818017 48 H 3.550420 5.136688 4.551154 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150952598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000474 -0.000001071 -0.000000697 2 9 0.000000000 -0.000000168 -0.000000247 3 9 0.000001134 0.000001303 0.000000393 4 8 0.000000677 0.000000281 -0.000000486 5 7 -0.000001006 0.000000675 0.000000184 6 7 -0.000000374 0.000000330 0.000000878 7 7 -0.000000650 0.000000687 0.000001139 8 7 -0.000000359 -0.000000175 -0.000000675 9 7 -0.000000327 -0.000000139 -0.000000069 10 6 -0.000000672 0.000000687 0.000001088 11 6 -0.000001035 0.000000062 0.000001122 12 6 -0.000000152 -0.000000622 -0.000000059 13 6 -0.000000460 0.000000981 0.000000044 14 6 0.000000303 -0.000000359 -0.000000543 15 6 0.000000773 -0.000000208 -0.000000395 16 6 0.000000733 -0.000000613 -0.000000371 17 6 -0.000000212 -0.000000741 -0.000000963 18 6 -0.000000074 -0.000000953 -0.000000093 19 6 -0.000000123 -0.000000345 0.000000072 20 6 -0.000000108 -0.000000554 -0.000000239 21 6 -0.000000452 -0.000000792 -0.000000805 22 6 -0.000000054 -0.000000880 -0.000000407 23 6 -0.000000446 -0.000000258 -0.000000032 24 6 -0.000000088 -0.000000057 -0.000000128 25 6 0.000000102 -0.000000193 -0.000000138 26 6 0.000000535 0.000000134 0.000000188 27 6 0.000000530 0.000000735 0.000000390 28 6 0.000000219 0.000001181 0.000000649 29 6 0.000000835 0.000000735 0.000000173 30 6 0.000000354 0.000000423 0.000000214 31 6 0.000000033 0.000000478 0.000000064 32 1 -0.000000920 0.000000811 0.000001265 33 1 -0.000000606 0.000000518 0.000000776 34 1 0.000000042 -0.000000044 0.000000584 35 1 0.000000103 -0.000000432 -0.000000399 36 1 -0.000000233 -0.000001328 -0.000000817 37 1 -0.000000576 -0.000001082 -0.000000538 38 1 -0.000000591 -0.000000943 -0.000000381 39 1 0.000000222 0.000000186 0.000000089 40 1 0.000000234 0.000000030 -0.000000160 41 1 0.000000621 0.000000877 0.000000345 42 1 0.000000732 0.000001021 0.000000429 43 1 0.000000283 0.000000319 0.000000102 44 1 -0.000000493 -0.000000200 0.000000051 45 1 -0.000000583 -0.000000145 0.000000268 46 1 0.000000852 0.000000109 -0.000000537 47 1 0.000000831 -0.000000356 -0.000000857 48 1 0.000000920 0.000000093 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000113 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 47 DE= -7.73D-12 DEPred=-2.03D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00244 0.00318 0.00364 0.00773 Eigenvalues --- 0.00932 0.00999 0.01359 0.01485 0.01637 Eigenvalues --- 0.01804 0.01884 0.02035 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02192 Eigenvalues --- 0.02201 0.02212 0.02219 0.02233 0.02238 Eigenvalues --- 0.02248 0.02260 0.02270 0.02273 0.02370 Eigenvalues --- 0.02400 0.02488 0.02555 0.03166 0.04475 Eigenvalues --- 0.04741 0.04899 0.05164 0.05394 0.05565 Eigenvalues --- 0.05622 0.05956 0.06497 0.06866 0.07225 Eigenvalues --- 0.07565 0.08353 0.08933 0.09620 0.12706 Eigenvalues --- 0.14830 0.15370 0.15855 0.15873 0.15929 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16008 Eigenvalues --- 0.16015 0.16098 0.16127 0.16752 0.18601 Eigenvalues --- 0.19254 0.19657 0.20996 0.21864 0.21972 Eigenvalues --- 0.22179 0.22905 0.22935 0.23483 0.23703 Eigenvalues --- 0.23937 0.24373 0.24602 0.24885 0.24967 Eigenvalues --- 0.25040 0.25148 0.25285 0.25849 0.26817 Eigenvalues --- 0.28100 0.29227 0.30211 0.30525 0.31089 Eigenvalues --- 0.32985 0.33694 0.33892 0.34446 0.34514 Eigenvalues --- 0.34599 0.34699 0.34805 0.35098 0.35334 Eigenvalues --- 0.35420 0.35467 0.35480 0.35495 0.35508 Eigenvalues --- 0.35752 0.35944 0.36001 0.36223 0.36550 Eigenvalues --- 0.39251 0.39714 0.41380 0.41998 0.42413 Eigenvalues --- 0.43098 0.44448 0.45345 0.45577 0.46732 Eigenvalues --- 0.46841 0.47070 0.47511 0.47804 0.47856 Eigenvalues --- 0.48148 0.48792 0.50030 0.50595 0.52646 Eigenvalues --- 0.52960 0.54061 0.54441 0.56238 0.59496 Eigenvalues --- 0.63383 0.66375 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.44441831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38098516D-03 Quartic linear search produced a step of -0.35401. Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 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A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 -0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 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2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 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0.00000 0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 -0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.348997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973200 6.686265 2 9 0 -2.017048 10.803563 2.800267 3 9 0 2.367679 9.393036 -0.053804 4 8 0 1.083262 8.432203 4.456982 5 7 0 1.115176 11.191249 5.098505 6 7 0 2.098566 10.919092 5.979725 7 7 0 2.727778 12.578465 4.577377 8 7 0 -0.485003 7.382062 6.489160 9 7 0 3.758857 4.215568 11.981486 10 6 0 3.039450 11.775682 5.626288 11 6 0 1.508627 12.177231 4.271044 12 6 0 -0.112512 10.433355 5.107231 13 6 0 -0.056903 9.194243 4.173444 14 6 0 -1.349258 8.335520 4.372092 15 6 0 -1.353011 7.109456 3.452106 16 6 0 -1.469539 7.890085 5.802523 17 6 0 -2.182038 7.279762 8.045876 18 6 0 -0.861748 7.036277 7.768035 19 6 0 2.977928 4.697890 11.268853 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112227 6.373122 10.060938 22 6 0 0.817149 5.799499 10.912010 23 6 0 2.015264 5.289629 10.393449 24 6 0 2.268023 5.364701 9.017978 25 6 0 1.329359 5.937643 8.174893 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174569 9.305661 1.964303 28 6 0 1.282516 9.740927 0.652588 29 6 0 0.310020 10.521385 0.047563 30 6 0 -0.809293 10.873660 0.794001 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984007 11.826379 6.150818 33 1 0 0.881862 12.566859 3.480826 34 1 0 0.929519 8.011449 5.323502 35 1 0 -2.212382 8.964085 4.134462 36 1 0 -2.732093 7.071777 8.952307 37 1 0 -1.024545 6.785470 10.479741 38 1 0 0.627204 5.750493 11.978815 39 1 0 3.196458 4.971518 8.617817 40 1 0 1.520109 5.990643 7.108882 41 1 0 1.954785 8.699932 2.408053 42 1 0 0.430100 10.843365 -0.980666 43 1 0 -1.602562 11.481864 0.373419 44 1 0 -0.937592 11.088658 4.821830 45 1 0 -0.264829 10.108362 6.138162 46 1 0 -0.464719 6.500493 3.634442 47 1 0 -2.240790 6.497992 3.633350 48 1 0 -1.355324 7.415918 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904233 5.598984 2.832826 0.000000 6 N 5.897992 5.201979 6.229345 3.087751 1.348211 7 N 7.617669 5.368591 5.632448 4.462109 2.190074 8 N 2.554128 5.259445 7.415671 2.773444 4.359403 9 N 9.344969 12.690845 13.175347 9.030890 10.150103 10 C 7.183261 5.873635 6.196106 4.046332 2.079170 11 C 6.594940 4.059622 5.214788 3.773691 1.345978 12 C 4.082281 3.014365 5.819785 2.420188 1.442809 13 C 4.030449 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714098 3.809497 5.599078 2.948705 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251362 17 C 1.713962 6.321457 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784343 4.085920 5.319625 19 C 8.185960 11.573503 12.272708 7.996026 9.149139 20 C 3.980823 7.627110 9.487868 4.765581 6.028463 21 C 4.697830 8.716336 10.843331 6.088787 7.024714 22 C 6.071532 9.943526 11.643313 6.976341 7.934521 23 C 6.761468 10.213688 11.229748 6.781300 7.979705 24 C 6.292359 9.306073 9.926462 5.622802 7.116177 25 C 4.977435 7.985126 8.984949 4.484000 6.091832 26 C 5.256067 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623392 2.346040 2.642861 3.658167 28 C 7.585883 4.077848 1.340744 4.028136 4.679488 29 C 7.827606 3.615557 2.348916 4.940199 5.158392 30 C 6.911250 2.342795 3.606130 4.791650 4.725801 31 C 5.591029 1.354064 4.064782 3.681010 3.695390 32 H 7.961157 6.948742 6.857916 4.775336 3.121048 33 H 6.793485 3.460644 4.977390 4.253096 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193152 35 H 2.838204 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230845 10.606883 6.051086 6.828127 37 H 4.422071 8.723788 11.369352 6.590008 7.276469 38 H 6.770048 10.806078 12.691780 7.998595 8.785135 39 H 7.118075 9.748707 9.769018 5.809860 7.443274 40 H 4.919148 7.364771 7.974881 3.631063 5.590339 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861472 4.503951 2.591667 5.984007 6.127534 43 H 7.349196 2.553719 4.506499 5.761040 5.458663 44 H 4.156949 2.309378 6.129581 3.357636 2.073869 45 H 3.483361 3.833422 6.766257 2.730059 2.039104 46 H 4.209354 4.649945 5.476536 2.608510 5.161661 47 H 3.466497 4.391131 6.573764 3.933047 5.952801 48 H 4.608310 3.474434 4.879199 3.346280 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409641 6.401521 0.000000 9 N 9.149587 11.217040 7.629068 0.000000 10 C 1.320579 1.357134 5.698264 9.902596 0.000000 11 C 2.202393 1.319529 5.646967 11.309400 2.083591 12 C 2.426118 3.598539 3.370292 10.045087 3.464986 13 C 3.299061 4.401201 2.971500 10.015626 4.285089 14 C 4.598567 5.887864 2.477497 10.048369 5.715635 15 C 5.728487 6.915860 3.170402 10.356453 6.767160 16 C 4.683765 6.410878 1.303407 8.889195 5.954822 17 C 5.986424 8.013303 2.305159 7.757096 7.302852 18 C 5.199785 7.333542 1.377326 6.859997 6.501414 19 C 8.212886 10.341270 6.483990 1.162038 9.051931 20 C 5.586496 7.825169 2.460863 5.391118 6.800033 21 C 6.496903 8.754505 3.730218 4.829993 7.667258 22 C 7.223552 9.472721 4.874598 3.508028 8.282043 23 C 7.153932 9.352085 5.086559 2.591445 8.114411 24 C 6.333321 8.483436 4.247801 3.510766 7.293788 25 C 5.497752 7.681029 2.867046 4.833027 6.595643 26 C 4.046140 4.374288 4.428893 11.355112 4.672021 27 C 4.424990 4.466750 5.189291 11.529594 4.794676 28 C 5.516556 5.054143 6.538649 12.845458 5.653737 29 C 6.208672 5.531396 7.209826 13.931128 6.336026 30 C 5.945539 5.452629 6.688142 13.797029 6.243194 31 C 4.932895 4.895917 5.361836 12.574543 5.462005 32 H 2.099364 2.149293 6.311773 9.590194 1.081614 33 H 3.231099 2.147082 6.148212 12.258971 3.143907 34 H 3.201825 4.964682 1.937978 8.169616 4.325845 35 H 5.080484 6.137189 3.321330 10.944400 6.141039 36 H 6.853710 8.903584 3.348550 7.711439 8.154743 37 H 6.862274 9.081664 4.070844 5.633877 8.060663 38 H 8.054092 10.286636 5.833981 3.487585 9.081653 39 H 6.598373 8.626149 4.888257 3.493140 7.434416 40 H 5.089127 7.160054 2.518050 5.648465 6.162237 41 H 4.207397 4.510710 4.934043 10.724497 4.581897 42 H 7.157971 6.259532 8.283497 14.934045 7.164480 43 H 6.741345 6.134138 7.447121 14.706839 7.016213 44 H 3.253879 3.964116 4.089460 10.979830 4.115340 45 H 2.503601 4.182481 2.757605 9.222771 3.736339 46 H 5.620925 6.929856 2.987807 9.629778 6.638846 47 H 6.624319 7.908855 3.466989 10.530745 7.727014 48 H 6.082201 6.931860 4.177766 11.319929 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789203 2.543793 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965329 2.519974 1.503001 2.479399 17 C 7.201081 4.781603 4.814267 3.912139 4.671083 18 C 6.654099 4.379655 4.269154 3.668532 4.344415 19 C 10.347401 8.967272 8.931529 8.917521 9.256036 20 C 7.363520 5.360688 5.283151 4.931261 5.474576 21 C 8.356897 6.405054 6.528735 6.143633 6.764496 22 C 9.233420 7.485476 7.595823 7.341338 7.878817 23 C 9.229279 7.676552 7.630750 7.540172 7.927124 24 C 8.337903 6.830237 6.598499 6.595054 6.865493 25 C 7.362380 5.630362 5.342169 5.233173 5.556345 26 C 3.298430 2.513576 1.523527 2.534455 2.996350 27 C 3.698453 3.578584 2.531648 3.620542 3.664087 28 C 4.368057 4.719047 3.806486 4.768241 4.659178 29 C 4.692150 5.078043 4.349579 5.121794 5.098809 30 C 4.377428 4.391278 3.848008 4.420006 4.640084 31 C 3.687260 3.108497 2.562035 3.122626 3.617296 32 H 3.127963 4.450961 5.212207 6.617679 7.616834 33 H 1.081243 2.861085 3.568689 4.865849 5.897349 34 H 4.335524 2.645417 1.922151 2.490588 3.086367 35 H 4.918218 2.741256 2.168082 1.093867 2.154942 36 H 8.121797 5.739950 5.873588 4.948500 5.670582 37 H 8.604416 6.557648 6.819671 6.309633 7.042763 38 H 10.074204 8.348356 8.558693 8.273511 8.858487 39 H 8.582861 7.287329 6.940332 7.071507 7.207844 40 H 6.806418 5.139042 4.622426 4.606705 4.783155 41 H 3.970063 3.816286 2.721735 3.860952 3.815911 42 H 5.524751 6.125767 5.433380 6.173121 6.063912 43 H 5.035326 5.072337 4.697070 5.094413 5.353367 44 H 2.733559 1.091619 2.187425 2.819841 4.228802 45 H 3.303255 1.091623 2.176916 2.727262 4.170428 46 H 6.043568 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861841 4.238082 2.825266 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156201 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241348 5.754902 10.299052 6.765069 27 C 4.871047 7.235786 6.555913 10.538420 7.375722 28 C 6.125460 8.527671 7.908387 11.874835 8.755638 29 C 6.573442 8.982844 8.551299 12.920843 9.549410 30 C 5.867106 8.209155 7.960239 12.735999 9.093681 31 C 4.524969 6.847031 6.606920 11.493036 7.764080 32 H 6.734752 7.891963 7.002985 8.832996 7.088794 33 H 5.726393 7.627618 7.211635 11.267986 8.068053 34 H 2.449423 4.198628 3.183605 7.107943 3.791402 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279333 9.776346 6.912611 42 H 7.638203 10.049925 9.628217 13.939476 10.620297 43 H 6.511048 8.766987 8.659816 13.627681 9.867904 44 H 3.387565 5.143035 5.010755 9.886218 6.130936 45 H 2.546514 3.913571 3.528527 8.130969 4.476562 46 H 2.764273 4.797624 4.187038 8.566529 5.081483 47 H 2.690364 4.481629 4.391711 9.422116 5.575195 48 H 3.434141 5.704548 5.400859 10.235461 6.522961 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080053 9.037083 7.928966 6.716748 27 C 8.706959 9.616776 9.374741 8.153596 7.066748 28 C 10.089820 11.000325 10.734773 9.492224 8.429249 29 C 10.846846 11.857049 11.718212 10.530599 9.386333 30 C 10.325544 11.435319 11.459010 10.365920 9.133218 31 C 8.970778 10.103980 10.188215 9.146907 7.882886 32 H 7.861691 8.307901 8.037721 7.274509 6.769140 33 H 9.091120 10.051062 10.100843 9.189808 8.135172 34 H 5.119830 6.011387 5.855895 4.737723 3.548377 35 H 6.800504 8.070180 8.399376 7.541771 6.166714 36 H 2.929314 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261552 9.056711 8.683339 7.410330 6.424784 42 H 11.924522 12.923859 12.756458 11.548446 10.425883 43 H 11.052981 12.214998 12.322072 11.275173 10.009873 44 H 7.096884 8.254975 8.566857 7.787638 6.550959 45 H 5.418808 6.521242 6.821031 6.100081 4.907607 46 H 6.437417 7.422774 7.300732 6.143319 4.914389 47 H 6.772020 7.925766 8.079175 7.113927 5.803927 48 H 7.827757 8.929301 8.928951 7.816106 6.534933 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647210 5.636831 6.471297 7.242300 7.251130 33 H 3.123087 3.608452 4.018127 4.037111 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048806 4.095585 36 H 7.295108 8.311706 9.598270 10.022411 9.203773 37 H 8.338200 9.148779 10.518089 11.161025 10.515379 38 H 10.058909 10.640924 12.026488 12.853668 12.385896 39 H 8.153788 8.194026 9.479204 10.610457 10.587417 40 H 5.895900 6.129880 7.470262 8.476684 8.315509 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967088 4.035603 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320651 3.653163 4.737584 5.443666 5.226033 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663568 3.188121 3.927911 4.238667 3.852743 31 32 33 34 35 31 C 0.000000 32 H 6.504172 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956615 4.914212 0.000000 35 H 2.824334 7.117138 4.793909 3.491829 0.000000 36 H 7.844008 8.692559 8.555332 5.240098 5.202169 37 H 9.137884 8.320813 9.275972 5.648735 6.813214 38 H 11.038852 9.063667 10.896949 7.035375 8.940038 39 H 9.445027 7.327717 9.457020 5.023216 8.080631 40 H 7.124011 6.406598 7.537690 2.760441 5.623168 41 H 3.368442 5.282112 4.153930 3.166231 4.518356 42 H 3.389593 8.028364 4.804106 6.929047 6.056314 43 H 2.135144 8.044053 4.123780 6.554277 4.566896 44 H 2.794773 5.150978 2.700701 3.634143 2.571260 45 H 4.099358 4.583050 3.797439 2.546995 3.019461 46 H 4.247878 7.381624 6.215921 2.660792 3.061638 47 H 4.429021 8.571898 6.826812 3.898464 2.516651 48 H 3.068102 7.874345 5.718260 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308841 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298467 4.957221 4.301647 0.000000 40 H 4.759023 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814405 10.102532 7.348741 5.443067 42 H 11.085500 12.244323 13.925672 11.587156 9.496200 43 H 9.711953 11.159211 13.134142 11.549255 9.234233 44 H 6.034601 7.108935 9.064603 8.301764 6.104151 45 H 4.819508 5.519791 7.341659 6.672057 4.591722 46 H 5.809221 6.874063 8.448867 6.369930 4.033760 47 H 5.372328 6.959523 8.856123 7.532509 5.145977 48 H 6.701107 8.107868 9.919505 8.081792 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514993 0.000000 45 H 4.563341 7.190332 6.075221 1.773787 0.000000 46 H 3.492215 6.400036 6.061602 4.762853 4.396054 47 H 4.894154 6.877868 5.989447 4.917827 4.818016 48 H 3.550428 5.136695 4.551157 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154663381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2866 33. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000178 -0.000000970 -0.000000743 2 9 -0.000000024 -0.000000159 -0.000000127 3 9 0.000000952 0.000001348 0.000000521 4 8 0.000000218 0.000000276 0.000000199 5 7 -0.000000576 0.000000267 0.000000579 6 7 -0.000000658 0.000000314 0.000000672 7 7 -0.000000715 0.000000792 0.000001163 8 7 0.000000018 -0.000000318 -0.000000404 9 7 -0.000000252 -0.000000182 0.000000024 10 6 -0.000000881 0.000000625 0.000001041 11 6 -0.000000756 0.000000402 0.000000858 12 6 -0.000000391 -0.000000113 0.000000244 13 6 0.000000041 0.000000238 0.000000042 14 6 0.000000217 -0.000000238 -0.000000375 15 6 0.000000810 -0.000000084 -0.000000551 16 6 0.000000277 -0.000000506 -0.000000443 17 6 -0.000000277 -0.000001043 -0.000000724 18 6 -0.000000101 -0.000000640 -0.000000502 19 6 -0.000000341 -0.000000206 -0.000000160 20 6 -0.000000151 -0.000000582 -0.000000316 21 6 -0.000000392 -0.000000781 -0.000000409 22 6 -0.000000320 -0.000000815 -0.000000347 23 6 -0.000000211 -0.000000360 -0.000000117 24 6 0.000000059 -0.000000075 -0.000000034 25 6 0.000000125 -0.000000272 -0.000000225 26 6 0.000000306 0.000000340 0.000000141 27 6 0.000000525 0.000000763 0.000000297 28 6 0.000000605 0.000001015 0.000000441 29 6 0.000000616 0.000000839 0.000000288 30 6 0.000000379 0.000000451 0.000000122 31 6 0.000000222 0.000000229 0.000000058 32 1 -0.000000962 0.000000797 0.000001256 33 1 -0.000000602 0.000000461 0.000000715 34 1 0.000000184 0.000000170 0.000000001 35 1 0.000000120 -0.000000476 -0.000000467 36 1 -0.000000332 -0.000001339 -0.000000846 37 1 -0.000000595 -0.000001115 -0.000000555 38 1 -0.000000651 -0.000000949 -0.000000401 39 1 0.000000218 0.000000222 0.000000026 40 1 0.000000274 0.000000061 -0.000000164 41 1 0.000000583 0.000000879 0.000000342 42 1 0.000000731 0.000001033 0.000000387 43 1 0.000000298 0.000000324 0.000000077 44 1 -0.000000508 -0.000000240 0.000000117 45 1 -0.000000533 -0.000000185 0.000000137 46 1 0.000000862 0.000000077 -0.000000473 47 1 0.000000862 -0.000000338 -0.000000849 48 1 0.000000907 0.000000062 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001348 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000025 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 48 DE= -4.27D-11 DEPred=-1.35D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00235 0.00316 0.00356 0.00771 Eigenvalues --- 0.00936 0.01014 0.01334 0.01518 0.01638 Eigenvalues --- 0.01804 0.01884 0.02034 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02204 0.02212 0.02219 0.02232 0.02239 Eigenvalues --- 0.02246 0.02259 0.02268 0.02273 0.02365 Eigenvalues --- 0.02397 0.02487 0.02555 0.03160 0.04477 Eigenvalues --- 0.04746 0.04875 0.05173 0.05420 0.05567 Eigenvalues --- 0.05625 0.05985 0.06507 0.06897 0.07332 Eigenvalues --- 0.07646 0.08357 0.08926 0.09629 0.12727 Eigenvalues --- 0.14924 0.15463 0.15835 0.15895 0.15930 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16014 0.16100 0.16125 0.16749 0.18719 Eigenvalues --- 0.19233 0.19838 0.20913 0.21815 0.21959 Eigenvalues --- 0.22204 0.22884 0.22948 0.23472 0.23707 Eigenvalues --- 0.23939 0.24501 0.24627 0.24910 0.24963 Eigenvalues --- 0.25040 0.25142 0.25309 0.25851 0.26831 Eigenvalues --- 0.28129 0.29234 0.30315 0.30609 0.31172 Eigenvalues --- 0.33062 0.33621 0.33925 0.34445 0.34513 Eigenvalues --- 0.34600 0.34698 0.34804 0.35121 0.35332 Eigenvalues --- 0.35420 0.35467 0.35481 0.35494 0.35508 Eigenvalues --- 0.35757 0.35944 0.36004 0.36212 0.36563 Eigenvalues --- 0.39229 0.39706 0.41349 0.41939 0.42422 Eigenvalues --- 0.43149 0.44452 0.45547 0.45608 0.46764 Eigenvalues --- 0.46857 0.47072 0.47598 0.47839 0.47916 Eigenvalues --- 0.48158 0.48829 0.50099 0.50804 0.52614 Eigenvalues --- 0.53390 0.54154 0.54474 0.56282 0.59526 Eigenvalues --- 0.63513 0.66555 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.98228084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01954603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 -0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 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D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000017 0.000004 NO Predicted change in Energy=-4.146385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686266 2 9 0 -2.017047 10.803560 2.800267 3 9 0 2.367686 9.393042 -0.053799 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115170 11.191256 5.098502 6 7 0 2.098573 10.919096 5.979706 7 7 0 2.727755 12.578489 4.577369 8 7 0 -0.485002 7.382058 6.489160 9 7 0 3.758848 4.215551 11.981486 10 6 0 3.039446 11.775698 5.626267 11 6 0 1.508603 12.177249 4.271046 12 6 0 -0.112513 10.433354 5.107234 13 6 0 -0.056901 9.194243 4.173446 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.353000 7.109451 3.452108 16 6 0 -1.469536 7.890084 5.802524 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125390 6.445014 8.681240 21 6 0 -0.112218 6.373140 10.060942 22 6 0 0.817155 5.799513 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268008 5.364670 9.017976 25 6 0 1.329347 5.937615 8.174891 26 6 0 0.057230 9.651102 2.724519 27 6 0 1.174574 9.305665 1.964307 28 6 0 1.282522 9.740931 0.652592 29 6 0 0.310025 10.521387 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984009 11.826396 6.150786 33 1 0 0.881826 12.566882 3.480840 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964077 4.134459 36 1 0 -2.732091 7.071783 8.952310 37 1 0 -1.024526 6.785508 10.479747 38 1 0 0.627218 5.750524 11.978820 39 1 0 3.196434 4.971468 8.617813 40 1 0 1.520089 5.990600 7.108877 41 1 0 1.954791 8.699937 2.408057 42 1 0 0.430106 10.843367 -0.980663 43 1 0 -1.602560 11.481862 0.373420 44 1 0 -0.937598 11.088652 4.821836 45 1 0 -0.264823 10.108360 6.138166 46 1 0 -0.464709 6.500488 3.634451 47 1 0 -2.240779 6.497987 3.633348 48 1 0 -1.355306 7.415910 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904226 5.598979 2.832831 0.000000 6 N 5.897997 5.201972 6.229321 3.087744 1.348211 7 N 7.617664 5.368577 5.632445 4.462121 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359411 9 N 9.344968 12.690848 13.175349 9.030893 10.150122 10 C 7.183264 5.873624 6.196084 4.046334 2.079170 11 C 6.594930 4.059609 5.214798 3.773705 1.345978 12 C 4.082273 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875586 2.435920 3.841394 15 C 3.714103 3.809501 5.599078 2.948701 5.046147 16 C 1.736434 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784343 4.085921 5.319631 19 C 8.185959 11.573506 12.272710 7.996028 9.149156 20 C 3.980823 7.627110 9.487869 4.765583 6.028473 21 C 4.697831 8.716330 10.843326 6.088782 7.024709 22 C 6.071533 9.943522 11.643309 6.976337 7.934521 23 C 6.761467 10.213690 11.229750 6.781303 7.979722 24 C 6.292358 9.306080 9.926470 5.622812 7.116208 25 C 4.977434 7.985134 8.984957 4.484011 6.091862 26 C 5.256065 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028135 4.679482 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342795 3.606130 4.791650 4.725793 31 C 5.591026 1.354064 4.064782 3.681010 3.695383 32 H 7.961164 6.948730 6.857884 4.775334 3.121048 33 H 6.793468 3.460629 4.977420 4.253116 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193159 35 H 2.838204 2.280772 6.221134 3.353831 4.118530 36 H 2.449562 7.230842 10.606883 6.051085 6.828127 37 H 4.422073 8.723775 11.369341 6.589997 7.276449 38 H 6.770049 10.806071 12.691773 7.998587 8.785127 39 H 7.118074 9.748719 9.769032 5.809876 7.443317 40 H 4.919145 7.364784 7.974896 3.631085 5.590384 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349193 2.553719 4.506499 5.761040 5.458655 44 H 4.156934 2.309379 6.129585 3.357636 2.073868 45 H 3.483358 3.833427 6.766255 2.730057 2.039104 46 H 4.209356 4.649951 5.476542 2.608507 5.161663 47 H 3.466506 4.391132 6.573762 3.933045 5.952802 48 H 4.608316 3.474441 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149612 11.217079 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902635 0.000000 11 C 2.202392 1.319530 5.646977 11.309427 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299055 4.401203 2.971501 10.015628 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915862 3.170397 10.356444 6.767156 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986435 8.013306 2.305159 7.757095 7.302862 18 C 5.199799 7.333553 1.377326 6.859996 6.501430 19 C 8.212911 10.341306 6.483990 1.162038 9.051968 20 C 5.586515 7.825189 2.460863 5.391117 6.800057 21 C 6.496908 8.754507 3.730216 4.829993 7.667266 22 C 7.223560 9.472731 4.874597 3.508028 8.282058 23 C 7.153957 9.352117 5.086559 2.591445 8.114445 24 C 6.333360 8.483487 4.247802 3.510765 7.293839 25 C 5.497791 7.681076 2.867048 4.833027 6.595691 26 C 4.046126 4.374283 4.428893 11.355114 4.672008 27 C 4.424970 4.466748 5.189292 11.529597 4.794659 28 C 5.516534 5.054137 6.538650 12.845460 5.653715 29 C 6.208652 5.531383 7.209826 13.931131 6.336004 30 C 5.945523 5.452613 6.688143 13.797031 6.243174 31 C 4.932882 4.895904 5.361837 12.574545 5.461989 32 H 2.099364 2.149293 6.311790 9.590241 1.081614 33 H 3.231099 2.147082 6.148219 12.258995 3.143907 34 H 3.201826 4.964697 1.937981 8.169618 4.325854 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853722 8.903586 3.348550 7.711437 8.154754 37 H 6.862264 9.081647 4.070840 5.633877 8.060653 38 H 8.054092 10.286635 5.833979 3.487586 9.081657 39 H 6.598423 8.626217 4.888259 3.493139 7.434483 40 H 5.089180 7.160118 2.518054 5.648465 6.162300 41 H 4.207377 4.510716 4.934044 10.724499 4.581884 42 H 7.157950 6.259518 8.283498 14.934048 7.164456 43 H 6.741330 6.134118 7.447121 14.706841 7.016193 44 H 3.253882 3.964113 4.089456 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620919 6.929864 2.987799 9.629764 6.638845 47 H 6.624317 7.908857 3.466987 10.530738 7.727014 48 H 6.082189 6.931857 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671084 18 C 6.654104 4.379653 4.269154 3.668531 4.344412 19 C 10.347426 8.967276 8.931532 8.917520 9.256028 20 C 7.363533 5.360688 5.283152 4.931260 5.474571 21 C 8.356892 6.405043 6.528729 6.143630 6.764494 22 C 9.233422 7.485469 7.595819 7.341336 7.878813 23 C 9.229300 7.676556 7.630752 7.540171 7.927116 24 C 8.337942 6.830252 6.598507 6.595054 6.865481 25 C 7.362417 5.630378 5.342178 5.233174 5.556335 26 C 3.298432 2.513575 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531647 3.620542 3.664088 28 C 4.368062 4.719047 3.806485 4.768240 4.659179 29 C 4.692148 5.078044 4.349579 5.121794 5.098811 30 C 4.377419 4.391278 3.848008 4.420006 4.640087 31 C 3.687252 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568698 4.865851 5.897357 34 H 4.335539 2.645418 1.922152 2.490588 3.086362 35 H 4.918215 2.741260 2.168083 1.093867 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670584 37 H 8.604394 6.557625 6.819658 6.309629 7.042765 38 H 10.074196 8.348342 8.558685 8.273508 8.858485 39 H 8.582916 7.287352 6.940347 7.071509 7.207830 40 H 6.806471 5.139069 4.622444 4.606707 4.783140 41 H 3.970078 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125768 5.433381 6.173121 6.063914 43 H 5.035314 5.072337 4.697070 5.094413 5.353371 44 H 2.733554 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125459 8.527670 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734760 7.891978 7.003006 8.833042 7.088823 33 H 5.726391 7.627608 7.211636 11.268008 8.068062 34 H 2.449424 4.198628 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627683 9.867904 44 H 3.387557 5.143023 5.010748 9.886219 6.130931 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764271 4.797622 4.187032 8.566516 5.081473 47 H 2.690367 4.481635 4.391712 9.422110 5.575193 48 H 3.434141 5.704550 5.400856 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037085 7.928974 6.716756 27 C 8.706953 9.616772 9.374744 8.153605 7.066758 28 C 10.089815 11.000321 10.734775 9.492233 8.429258 29 C 10.846841 11.857045 11.718214 10.530607 9.386341 30 C 10.325539 11.435315 11.459012 10.365928 9.133226 31 C 8.970772 10.103976 10.188217 9.146915 7.882894 32 H 7.861705 8.307922 8.037763 7.274568 6.769193 33 H 9.091111 10.051060 10.100861 9.189844 8.135205 34 H 5.119825 6.011384 5.855897 4.737732 3.548388 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683342 7.410340 6.424794 42 H 11.924517 12.923855 12.756460 11.548454 10.425891 43 H 11.052975 12.214994 12.322073 11.275180 10.009881 44 H 7.096869 8.254963 8.566856 7.787649 6.550969 45 H 5.418795 6.521232 6.821033 6.100093 4.907621 46 H 6.437411 7.422766 7.300720 6.143302 4.914372 47 H 6.772025 7.925768 8.079170 7.113914 5.803914 48 H 7.827754 8.929296 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471269 7.242272 7.251106 33 H 3.123100 3.608477 4.018151 4.037125 3.598051 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598269 10.022410 9.203771 37 H 8.338188 9.148767 10.518078 11.161014 10.515367 38 H 10.058901 10.640916 12.026480 12.853661 12.385888 39 H 8.153802 8.194041 9.479218 10.610471 10.587430 40 H 5.895916 6.129897 7.470277 8.476698 8.315523 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320657 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725822 5.640501 5.962566 5.409026 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956622 4.914229 0.000000 35 H 2.824334 7.117139 4.793905 3.491830 0.000000 36 H 7.844006 8.692576 8.555319 5.240098 5.202169 37 H 9.137872 8.320810 9.275945 5.648724 6.813211 38 H 11.038845 9.063678 10.896937 7.035369 8.940036 39 H 9.445041 7.327792 9.457072 5.023230 8.080634 40 H 7.124025 6.406665 7.537739 2.760463 5.623171 41 H 3.368442 5.282091 4.153960 3.166231 4.518356 42 H 3.389593 8.028333 4.804120 6.929047 6.056313 43 H 2.135144 8.044030 4.123773 6.554277 4.566896 44 H 2.794776 5.150980 2.700692 3.634143 2.571259 45 H 4.099361 4.583054 3.797435 2.546994 3.019470 46 H 4.247885 7.381620 6.215938 2.660786 3.061638 47 H 4.429022 8.571897 6.826816 3.898462 2.516649 48 H 3.068107 7.874332 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814394 10.102524 7.348756 5.443086 42 H 11.085499 12.244312 13.925664 11.587170 9.496214 43 H 9.711951 11.159199 13.134134 11.549268 9.234246 44 H 6.034588 7.108907 9.064584 8.301783 6.104172 45 H 4.819504 5.519767 7.341643 6.672077 4.591748 46 H 5.809219 6.874060 8.448861 6.369911 4.033738 47 H 5.372335 6.959534 8.856129 7.532491 5.145957 48 H 6.701109 8.107868 9.919502 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514997 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492219 6.400044 6.061610 4.762851 4.396053 47 H 4.894153 6.877867 5.989447 4.917824 4.818020 48 H 3.550421 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152792438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000993 -0.000000753 2 9 -0.000000027 -0.000000158 -0.000000075 3 9 0.000000849 0.000001391 0.000000592 4 8 0.000000120 0.000000321 0.000000324 5 7 -0.000000512 0.000000023 0.000000693 6 7 -0.000000813 0.000000470 0.000000679 7 7 -0.000000752 0.000000651 0.000001200 8 7 0.000000165 -0.000000391 -0.000000303 9 7 -0.000000259 -0.000000183 0.000000026 10 6 -0.000000824 0.000000675 0.000001003 11 6 -0.000000629 0.000000638 0.000000785 12 6 -0.000000401 0.000000077 0.000000257 13 6 0.000000226 -0.000000131 0.000000020 14 6 0.000000274 -0.000000164 -0.000000322 15 6 0.000000750 -0.000000099 -0.000000595 16 6 -0.000000063 -0.000000545 -0.000000501 17 6 -0.000000242 -0.000001091 -0.000000639 18 6 -0.000000137 -0.000000591 -0.000000573 19 6 -0.000000229 -0.000000262 -0.000000061 20 6 -0.000000153 -0.000000551 -0.000000373 21 6 -0.000000413 -0.000000848 -0.000000340 22 6 -0.000000557 -0.000000682 -0.000000311 23 6 -0.000000129 -0.000000398 -0.000000181 24 6 0.000000099 -0.000000099 -0.000000120 25 6 0.000000085 -0.000000163 -0.000000246 26 6 0.000000198 0.000000431 0.000000078 27 6 0.000000503 0.000000763 0.000000282 28 6 0.000000809 0.000000928 0.000000318 29 6 0.000000546 0.000000883 0.000000339 30 6 0.000000363 0.000000452 0.000000133 31 6 0.000000264 0.000000140 0.000000049 32 1 -0.000000983 0.000000781 0.000001251 33 1 -0.000000623 0.000000452 0.000000706 34 1 0.000000183 0.000000260 -0.000000129 35 1 0.000000178 -0.000000411 -0.000000462 36 1 -0.000000367 -0.000001287 -0.000000862 37 1 -0.000000586 -0.000001132 -0.000000559 38 1 -0.000000649 -0.000000955 -0.000000368 39 1 0.000000242 0.000000209 0.000000006 40 1 0.000000298 0.000000029 -0.000000159 41 1 0.000000567 0.000000886 0.000000360 42 1 0.000000743 0.000001044 0.000000367 43 1 0.000000308 0.000000325 0.000000063 44 1 -0.000000514 -0.000000201 0.000000143 45 1 -0.000000534 -0.000000294 0.000000100 46 1 0.000000868 0.000000089 -0.000000471 47 1 0.000000877 -0.000000346 -0.000000840 48 1 0.000000890 0.000000058 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000548 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 0.000000032 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 2.18D-11 DEPred=-4.15D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00250 0.00317 0.00359 0.00771 Eigenvalues --- 0.00937 0.01012 0.01339 0.01510 0.01637 Eigenvalues --- 0.01804 0.01884 0.02035 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02202 0.02212 0.02219 0.02233 0.02238 Eigenvalues --- 0.02247 0.02259 0.02269 0.02273 0.02376 Eigenvalues --- 0.02399 0.02486 0.02555 0.03163 0.04437 Eigenvalues --- 0.04743 0.04844 0.05173 0.05410 0.05568 Eigenvalues --- 0.05625 0.05975 0.06501 0.06883 0.07326 Eigenvalues --- 0.07605 0.08353 0.08931 0.09617 0.12730 Eigenvalues --- 0.14882 0.15394 0.15850 0.15881 0.15930 Eigenvalues --- 0.15994 0.15999 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16100 0.16124 0.16741 0.18666 Eigenvalues --- 0.19243 0.19783 0.20936 0.21794 0.21963 Eigenvalues --- 0.22197 0.22929 0.22936 0.23486 0.23706 Eigenvalues --- 0.23937 0.24455 0.24608 0.24892 0.24965 Eigenvalues --- 0.25027 0.25133 0.25299 0.25849 0.26779 Eigenvalues --- 0.28099 0.29241 0.30262 0.30518 0.31115 Eigenvalues --- 0.33013 0.33644 0.33909 0.34449 0.34514 Eigenvalues --- 0.34595 0.34698 0.34804 0.35133 0.35333 Eigenvalues --- 0.35420 0.35467 0.35480 0.35494 0.35509 Eigenvalues --- 0.35754 0.35951 0.36010 0.36240 0.36557 Eigenvalues --- 0.39235 0.39755 0.41341 0.41931 0.42416 Eigenvalues --- 0.43108 0.44411 0.45318 0.45580 0.46751 Eigenvalues --- 0.46874 0.47072 0.47612 0.47834 0.47890 Eigenvalues --- 0.48158 0.48861 0.50038 0.50740 0.52481 Eigenvalues --- 0.53204 0.54155 0.54485 0.56276 0.59484 Eigenvalues --- 0.63504 0.66699 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.47062281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16877247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.502124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973201 6.686264 2 9 0 -2.017048 10.803562 2.800268 3 9 0 2.367679 9.393038 -0.053804 4 8 0 1.083263 8.432204 4.456983 5 7 0 1.115176 11.191251 5.098504 6 7 0 2.098567 10.919092 5.979721 7 7 0 2.727774 12.578471 4.577377 8 7 0 -0.485002 7.382061 6.489160 9 7 0 3.758855 4.215565 11.981487 10 6 0 3.039450 11.775685 5.626285 11 6 0 1.508623 12.177236 4.271045 12 6 0 -0.112512 10.433356 5.107231 13 6 0 -0.056902 9.194243 4.173444 14 6 0 -1.349257 8.335519 4.372092 15 6 0 -1.353007 7.109455 3.452107 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182038 7.279760 8.045876 18 6 0 -0.861748 7.036276 7.768035 19 6 0 2.977926 4.697887 11.268853 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112224 6.373127 10.060940 22 6 0 0.817151 5.799504 10.912011 23 6 0 2.015262 5.289627 10.393450 24 6 0 2.268019 5.364692 9.017978 25 6 0 1.329355 5.937634 8.174892 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174570 9.305662 1.964304 28 6 0 1.282516 9.740928 0.652588 29 6 0 0.310020 10.521386 0.047563 30 6 0 -0.809294 10.873659 0.794002 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984008 11.826381 6.150812 33 1 0 0.881856 12.566866 3.480831 34 1 0 0.929521 8.011450 5.323502 35 1 0 -2.212381 8.964082 4.134461 36 1 0 -2.732094 7.071775 8.952306 37 1 0 -1.024540 6.785481 10.479743 38 1 0 0.627208 5.750503 11.978816 39 1 0 3.196451 4.971504 8.617816 40 1 0 1.520103 5.990629 7.108880 41 1 0 1.954786 8.699933 2.408053 42 1 0 0.430099 10.843365 -0.980666 43 1 0 -1.602564 11.481863 0.373419 44 1 0 -0.937593 11.088658 4.821830 45 1 0 -0.264828 10.108363 6.138163 46 1 0 -0.464716 6.500491 3.634446 47 1 0 -2.240786 6.497991 3.633349 48 1 0 -1.355316 7.415915 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787497 0.000000 5 N 5.431371 3.904231 5.598984 2.832826 0.000000 6 N 5.897993 5.201977 6.229341 3.087748 1.348211 7 N 7.617669 5.368590 5.632450 4.462111 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359405 9 N 9.344968 12.690845 13.175349 9.030891 10.150107 10 C 7.183262 5.873633 6.196103 4.046331 2.079170 11 C 6.594939 4.059621 5.214793 3.773695 1.345978 12 C 4.082280 3.014364 5.819785 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714099 3.809498 5.599077 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321456 9.527364 4.987029 5.904098 18 C 2.541438 6.340810 8.784343 4.085920 5.319627 19 C 8.185959 11.573503 12.272710 7.996026 9.149142 20 C 3.980823 7.627109 9.487869 4.765582 6.028466 21 C 4.697830 8.716333 10.843331 6.088786 7.024712 22 C 6.071532 9.943524 11.643313 6.976339 7.934521 23 C 6.761467 10.213688 11.229750 6.781301 7.979709 24 C 6.292359 9.306074 9.926466 5.622805 7.116186 25 C 4.977434 7.985128 8.984953 4.484004 6.091841 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417412 3.623392 2.346040 2.642862 3.658167 28 C 7.585882 4.077848 1.340744 4.028136 4.679488 29 C 7.827605 3.615557 2.348916 4.940200 5.158392 30 C 6.911248 2.342795 3.606130 4.791650 4.725800 31 C 5.591028 1.354064 4.064782 3.681010 3.695389 32 H 7.961159 6.948739 6.857911 4.775334 3.121048 33 H 6.793484 3.460643 4.977399 4.253101 2.136264 34 H 4.123365 4.779631 5.735199 0.975462 3.193152 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828129 37 H 4.422072 8.723783 11.369349 6.590004 7.276463 38 H 6.770048 10.806075 12.691779 7.998592 8.785132 39 H 7.118075 9.748710 9.769023 5.809865 7.443286 40 H 4.919147 7.364775 7.974886 3.631070 5.590352 41 H 6.557861 4.511602 2.590678 2.242621 3.761667 42 H 8.861471 4.503951 2.591667 5.984008 6.127533 43 H 7.349194 2.553719 4.506499 5.761040 5.458662 44 H 4.156948 2.309376 6.129581 3.357636 2.073869 45 H 3.483361 3.833421 6.766257 2.730059 2.039104 46 H 4.209353 4.649947 5.476539 2.608509 5.161661 47 H 3.466499 4.391130 6.573761 3.933047 5.952801 48 H 4.608312 3.474437 4.879194 3.346276 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409643 6.401524 0.000000 9 N 9.149592 11.217048 7.629068 0.000000 10 C 1.320579 1.357134 5.698267 9.902603 0.000000 11 C 2.202392 1.319529 5.646970 11.309406 2.083590 12 C 2.426118 3.598539 3.370293 10.045088 3.464986 13 C 3.299059 4.401202 2.971500 10.015626 4.285088 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915861 3.170400 10.356450 6.767158 16 C 4.683766 6.410879 1.303407 8.889195 5.954823 17 C 5.986427 8.013305 2.305159 7.757096 7.302855 18 C 5.199788 7.333545 1.377326 6.859997 6.501418 19 C 8.212891 10.341277 6.483990 1.162038 9.051938 20 C 5.586500 7.825174 2.460863 5.391117 6.800038 21 C 6.496903 8.754503 3.730217 4.829993 7.667258 22 C 7.223552 9.472722 4.874598 3.508028 8.282044 23 C 7.153937 9.352091 5.086559 2.591445 8.114417 24 C 6.333331 8.483449 4.247802 3.510765 7.293800 25 C 5.497762 7.681042 2.867047 4.833027 6.595655 26 C 4.046137 4.374289 4.428893 11.355113 4.672019 27 C 4.424986 4.466752 5.189291 11.529596 4.794674 28 C 5.516552 5.054145 6.538650 12.845460 5.653734 29 C 6.208669 5.531397 7.209826 13.931130 6.336024 30 C 5.945536 5.452629 6.688142 13.797030 6.243191 31 C 4.932893 4.895917 5.361836 12.574543 5.462003 32 H 2.099364 2.149293 6.311775 9.590202 1.081614 33 H 3.231099 2.147082 6.148215 12.258977 3.143907 34 H 3.201823 4.964684 1.937979 8.169616 4.325845 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853715 8.903587 3.348550 7.711438 8.154747 37 H 6.862269 9.081657 4.070843 5.633877 8.060657 38 H 8.054090 10.286633 5.833980 3.487585 9.081651 39 H 6.598386 8.626166 4.888257 3.493140 7.434432 40 H 5.089142 7.160072 2.518052 5.648465 6.162254 41 H 4.207393 4.510713 4.934044 10.724499 4.581895 42 H 7.157968 6.259532 8.283497 14.934047 7.164477 43 H 6.741342 6.134137 7.447120 14.706840 7.016211 44 H 3.253880 3.964116 4.089460 10.979832 4.115340 45 H 2.503602 4.182481 2.757607 9.222772 3.736340 46 H 5.620922 6.929859 2.987803 9.629773 6.638845 47 H 6.624318 7.908856 3.466989 10.530744 7.727013 48 H 6.082196 6.931859 4.177764 11.319924 6.979246 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965330 2.519974 1.503001 2.479399 17 C 7.201082 4.781604 4.814267 3.912139 4.671082 18 C 6.654101 4.379656 4.269155 3.668532 4.344413 19 C 10.347407 8.967274 8.931530 8.917521 9.256033 20 C 7.363524 5.360689 5.283152 4.931261 5.474574 21 C 8.356895 6.405052 6.528733 6.143632 6.764495 22 C 9.233419 7.485475 7.595822 7.341337 7.878815 23 C 9.229284 7.676554 7.630751 7.540172 7.927121 24 C 8.337914 6.830243 6.598501 6.595054 6.865489 25 C 7.362391 5.630368 5.342172 5.233173 5.556342 26 C 3.298433 2.513576 1.523527 2.534454 2.996350 27 C 3.698457 3.578585 2.531648 3.620542 3.664086 28 C 4.368061 4.719047 3.806486 4.768240 4.659178 29 C 4.692153 5.078043 4.349579 5.121793 5.098808 30 C 4.377429 4.391278 3.848008 4.420005 4.640084 31 C 3.687261 3.108496 2.562035 3.122625 3.617297 32 H 3.127963 4.450961 5.212205 6.617679 7.616831 33 H 1.081244 2.861086 3.568692 4.865851 5.897353 34 H 4.335527 2.645418 1.922151 2.490588 3.086365 35 H 4.918219 2.741258 2.168082 1.093867 2.154942 36 H 8.121799 5.739951 5.873589 4.948500 5.670582 37 H 8.604409 6.557642 6.819667 6.309632 7.042763 38 H 10.074201 8.348352 8.558691 8.273510 8.858486 39 H 8.582876 7.287336 6.940337 7.071508 7.207839 40 H 6.806434 5.139052 4.622431 4.606706 4.783150 41 H 3.970068 3.816286 2.721735 3.860952 3.815909 42 H 5.524753 6.125767 5.433381 6.173121 6.063912 43 H 5.035327 5.072336 4.697070 5.094412 5.353368 44 H 2.733558 1.091619 2.187425 2.819842 4.228802 45 H 3.303255 1.091623 2.176917 2.727263 4.170429 46 H 6.043572 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538421 7.375723 28 C 6.125459 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209154 7.960239 12.736000 9.093681 31 C 4.524968 6.847030 6.606920 11.493036 7.764080 32 H 6.734753 7.891967 7.002989 8.833004 7.088799 33 H 5.726394 7.627619 7.211637 11.267991 8.068057 34 H 2.449424 4.198629 3.183606 7.107943 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766986 8.659815 13.627681 9.867904 44 H 3.387565 5.143035 5.010756 9.886220 6.130937 45 H 2.546515 3.913573 3.528529 8.130971 4.476563 46 H 2.764271 4.797621 4.187034 8.566523 5.081478 47 H 2.690365 4.481630 4.391712 9.422115 5.575195 48 H 3.434141 5.704548 5.400858 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037084 7.928969 6.716751 27 C 8.706958 9.616775 9.374743 8.153600 7.066752 28 C 10.089819 11.000325 10.734774 9.492228 8.429253 29 C 10.846845 11.857048 11.718213 10.530602 9.386336 30 C 10.325543 11.435318 11.459011 10.365922 9.133220 31 C 8.970776 10.103979 10.188215 9.146909 7.882888 32 H 7.861691 8.307903 8.037728 7.274522 6.769152 33 H 9.091118 10.051061 10.100848 9.189818 8.135182 34 H 5.119829 6.011386 5.855896 4.737726 3.548381 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261552 9.056711 8.683341 7.410334 6.424788 42 H 11.924521 12.923858 12.756459 11.548449 10.425886 43 H 11.052979 12.214997 12.322072 11.275175 10.009875 44 H 7.096882 8.254973 8.566858 7.787643 6.550964 45 H 5.418805 6.521240 6.821033 6.100087 4.907613 46 H 6.437413 7.422770 7.300726 6.143312 4.914382 47 H 6.772023 7.925768 8.079174 7.113924 5.803924 48 H 7.827756 8.929299 8.928947 7.816101 6.534928 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647207 5.636827 6.471293 7.242296 7.251127 33 H 3.123093 3.608460 4.018135 4.037117 3.598053 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338197 9.148776 10.518086 11.161021 10.515375 38 H 10.058907 10.640922 12.026486 12.853666 12.385893 39 H 8.153792 8.194032 9.479209 10.610462 10.587422 40 H 5.895905 6.129886 7.470267 8.476689 8.315513 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967088 4.035603 45 H 3.459160 4.487460 5.711463 6.131594 5.426065 46 H 3.320654 3.653166 4.737587 5.443670 5.226037 47 H 4.006113 4.725821 5.640499 5.962564 5.409023 48 H 2.663566 3.188117 3.927908 4.238665 3.852743 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433067 4.956614 4.914217 0.000000 35 H 2.824333 7.117138 4.793911 3.491830 0.000000 36 H 7.844008 8.692564 8.555332 5.240099 5.202169 37 H 9.137880 8.320808 9.275965 5.648732 6.813213 38 H 11.038850 9.063665 10.896945 7.035374 8.940038 39 H 9.445031 7.327734 9.457034 5.023221 8.080632 40 H 7.124015 6.406615 7.537705 2.760449 5.623169 41 H 3.368442 5.282108 4.153938 3.166232 4.518356 42 H 3.389593 8.028360 4.804112 6.929048 6.056313 43 H 2.135144 8.044050 4.123782 6.554277 4.566895 44 H 2.794772 5.150979 2.700699 3.634143 2.571261 45 H 4.099358 4.583050 3.797438 2.546995 3.019464 46 H 4.247881 7.381622 6.215928 2.660790 3.061638 47 H 4.429019 8.571897 6.826814 3.898465 2.516650 48 H 3.068103 7.874340 5.718263 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814402 10.102531 7.348747 5.443074 42 H 11.085499 12.244319 13.925670 11.587161 9.496205 43 H 9.711952 11.159206 13.134139 11.549259 9.234237 44 H 6.034602 7.108928 9.064599 8.301771 6.104160 45 H 4.819510 5.519785 7.341656 6.672065 4.591732 46 H 5.809217 6.874060 8.448863 6.369923 4.033752 47 H 5.372329 6.959527 8.856126 7.532505 5.145972 48 H 6.701107 8.107867 9.919504 8.081786 5.695872 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514992 0.000000 45 H 4.563341 7.190332 6.075221 1.773787 0.000000 46 H 3.492217 6.400040 6.061606 4.762853 4.396054 47 H 4.894152 6.877865 5.989444 4.917827 4.818017 48 H 3.550422 5.136693 4.551159 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153505742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000004 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000221 -0.000001025 -0.000000763 2 9 -0.000000033 -0.000000167 -0.000000162 3 9 0.000000964 0.000001351 0.000000513 4 8 0.000000300 0.000000330 0.000000006 5 7 -0.000000681 0.000000520 0.000000479 6 7 -0.000000575 0.000000160 0.000000776 7 7 -0.000000928 0.000000763 0.000001166 8 7 -0.000000011 -0.000000365 -0.000000375 9 7 -0.000000279 -0.000000173 -0.000000007 10 6 -0.000000796 0.000000698 0.000001028 11 6 -0.000000678 0.000000321 0.000000778 12 6 -0.000000395 -0.000000181 0.000000187 13 6 -0.000000036 0.000000309 0.000000011 14 6 0.000000286 -0.000000274 -0.000000406 15 6 0.000000773 -0.000000114 -0.000000534 16 6 0.000000233 -0.000000472 -0.000000444 17 6 -0.000000183 -0.000000951 -0.000000761 18 6 -0.000000076 -0.000000721 -0.000000399 19 6 -0.000000103 -0.000000346 0.000000074 20 6 -0.000000140 -0.000000565 -0.000000349 21 6 -0.000000416 -0.000000796 -0.000000565 22 6 -0.000000419 -0.000000734 -0.000000321 23 6 -0.000000306 -0.000000314 -0.000000183 24 6 0.000000020 -0.000000066 -0.000000205 25 6 0.000000044 -0.000000184 -0.000000181 26 6 0.000000352 0.000000318 0.000000156 27 6 0.000000535 0.000000751 0.000000297 28 6 0.000000542 0.000001050 0.000000458 29 6 0.000000664 0.000000816 0.000000284 30 6 0.000000384 0.000000440 0.000000141 31 6 0.000000175 0.000000297 0.000000047 32 1 -0.000000938 0.000000788 0.000001276 33 1 -0.000000570 0.000000441 0.000000800 34 1 0.000000149 0.000000100 0.000000154 35 1 0.000000140 -0.000000433 -0.000000435 36 1 -0.000000325 -0.000001316 -0.000000840 37 1 -0.000000584 -0.000001104 -0.000000541 38 1 -0.000000619 -0.000000947 -0.000000351 39 1 0.000000246 0.000000180 0.000000039 40 1 0.000000275 0.000000026 -0.000000156 41 1 0.000000592 0.000000875 0.000000352 42 1 0.000000731 0.000001030 0.000000404 43 1 0.000000301 0.000000317 0.000000080 44 1 -0.000000484 -0.000000220 0.000000127 45 1 -0.000000543 -0.000000221 0.000000186 46 1 0.000000867 0.000000088 -0.000000492 47 1 0.000000860 -0.000000347 -0.000000841 48 1 0.000000903 0.000000066 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001351 RMS 0.000000548 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 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 50 DE= 1.82D-12 DEPred=-2.50D-12 R=-7.27D-01 Trust test=-7.27D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00240 0.00246 0.00316 0.00364 0.00773 Eigenvalues --- 0.00933 0.00999 0.01358 0.01495 0.01638 Eigenvalues --- 0.01804 0.01884 0.02035 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02192 Eigenvalues --- 0.02202 0.02212 0.02219 0.02233 0.02238 Eigenvalues --- 0.02248 0.02259 0.02270 0.02273 0.02357 Eigenvalues --- 0.02399 0.02490 0.02561 0.03167 0.04467 Eigenvalues --- 0.04742 0.04906 0.05173 0.05406 0.05566 Eigenvalues --- 0.05622 0.05961 0.06505 0.06873 0.07241 Eigenvalues --- 0.07593 0.08354 0.08933 0.09621 0.12717 Eigenvalues --- 0.14840 0.15371 0.15864 0.15879 0.15930 Eigenvalues --- 0.15992 0.15999 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16100 0.16123 0.16766 0.18661 Eigenvalues --- 0.19251 0.19705 0.20996 0.21820 0.21950 Eigenvalues --- 0.22196 0.22914 0.22935 0.23490 0.23706 Eigenvalues --- 0.23933 0.24406 0.24616 0.24892 0.24966 Eigenvalues --- 0.25042 0.25150 0.25310 0.25855 0.26807 Eigenvalues --- 0.28067 0.29240 0.30231 0.30561 0.31062 Eigenvalues --- 0.33016 0.33693 0.33885 0.34448 0.34515 Eigenvalues --- 0.34595 0.34702 0.34803 0.35116 0.35333 Eigenvalues --- 0.35420 0.35467 0.35480 0.35495 0.35509 Eigenvalues --- 0.35754 0.35949 0.36010 0.36231 0.36560 Eigenvalues --- 0.39248 0.39762 0.41384 0.41972 0.42417 Eigenvalues --- 0.43109 0.44453 0.45250 0.45579 0.46744 Eigenvalues --- 0.46892 0.47079 0.47564 0.47834 0.47874 Eigenvalues --- 0.48153 0.48858 0.50003 0.50692 0.52565 Eigenvalues --- 0.53033 0.54071 0.54473 0.56230 0.59450 Eigenvalues --- 0.63437 0.66532 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.44379635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40095848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 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D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.774372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961942 7.973214 6.686266 2 9 0 -2.017048 10.803552 2.800267 3 9 0 2.367696 9.393058 -0.053794 4 8 0 1.083270 8.432203 4.456985 5 7 0 1.115163 11.191260 5.098500 6 7 0 2.098576 10.919098 5.979692 7 7 0 2.727729 12.578516 4.577371 8 7 0 -0.485000 7.382049 6.489157 9 7 0 3.758838 4.215534 11.981487 10 6 0 3.039438 11.775713 5.626255 11 6 0 1.508578 12.177268 4.271054 12 6 0 -0.112515 10.433349 5.107235 13 6 0 -0.056898 9.194239 4.173446 14 6 0 -1.349249 8.335508 4.372089 15 6 0 -1.352987 7.109442 3.452107 16 6 0 -1.469533 7.890078 5.802521 17 6 0 -2.182031 7.279776 8.045880 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977912 4.697862 11.268854 20 6 0 0.125391 6.445011 8.681240 21 6 0 -0.112202 6.373174 10.060947 22 6 0 0.817169 5.799543 10.912019 23 6 0 2.015253 5.289609 10.393451 24 6 0 2.267987 5.364624 9.017971 25 6 0 1.329329 5.937573 8.174886 26 6 0 0.057234 9.651102 2.724520 27 6 0 1.174581 9.305671 1.964310 28 6 0 1.282529 9.740941 0.652596 29 6 0 0.310030 10.521394 0.047569 30 6 0 -0.809288 10.873660 0.794005 31 6 0 -0.914872 10.437468 2.104077 32 1 0 3.984005 11.826413 6.150765 33 1 0 0.881790 12.566905 3.480860 34 1 0 0.929529 8.011446 5.323502 35 1 0 -2.212376 8.964066 4.134452 36 1 0 -2.732084 7.071799 8.952314 37 1 0 -1.024494 6.785575 10.479753 38 1 0 0.627245 5.750583 11.978829 39 1 0 3.196399 4.971391 8.617805 40 1 0 1.520058 5.990531 7.108869 41 1 0 1.954800 8.699946 2.408059 42 1 0 0.430111 10.843376 -0.980659 43 1 0 -1.602560 11.481860 0.373421 44 1 0 -0.937605 11.088642 4.821840 45 1 0 -0.264822 10.108353 6.138168 46 1 0 -0.464696 6.500481 3.634454 47 1 0 -2.240767 6.497977 3.633342 48 1 0 -1.355289 7.415901 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899452 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431354 3.904221 5.598974 2.832835 0.000000 6 N 5.897993 5.201967 6.229299 3.087738 1.348211 7 N 7.617651 5.368567 5.632446 4.462135 2.190074 8 N 2.554129 5.259445 7.415675 2.773449 4.359419 9 N 9.344967 12.690849 13.175357 9.030897 10.150137 10 C 7.183257 5.873616 6.196066 4.046337 2.079170 11 C 6.594913 4.059600 5.214808 3.773721 1.345978 12 C 4.082259 3.014366 5.819783 2.420189 1.442809 13 C 4.030441 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841395 15 C 3.714112 3.809503 5.599083 2.948699 5.046148 16 C 1.736434 4.219198 7.160984 2.936183 4.251364 17 C 1.713962 6.321445 9.527365 4.987028 5.904086 18 C 2.541438 6.340806 8.784345 4.085921 5.319630 19 C 8.185958 11.573506 12.272717 7.996033 9.149170 20 C 3.980823 7.627107 9.487873 4.765584 6.028478 21 C 4.697831 8.716316 10.843319 6.088772 7.024689 22 C 6.071533 9.943511 11.643304 6.976330 7.934507 23 C 6.761466 10.213690 11.229756 6.781306 7.979733 24 C 6.292357 9.306090 9.926487 5.622828 7.116245 25 C 4.977432 7.985144 8.984974 4.484029 6.091899 26 C 5.256060 2.374137 3.622685 2.353699 3.021106 27 C 6.417409 3.623392 2.346040 2.642861 3.658159 28 C 7.585880 4.077848 1.340745 4.028135 4.679477 29 C 7.827600 3.615557 2.348916 4.940199 5.158378 30 C 6.911241 2.342795 3.606130 4.791650 4.725787 31 C 5.591019 1.354064 4.064782 3.681009 3.695377 32 H 7.961161 6.948722 6.857858 4.775334 3.121048 33 H 6.793446 3.460619 4.977449 4.253137 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193165 35 H 2.838202 2.280770 6.221133 3.353831 4.118530 36 H 2.449563 7.230833 10.606884 6.051084 6.828114 37 H 4.422073 8.723750 11.369325 6.589977 7.276405 38 H 6.770050 10.806054 12.691762 7.998574 8.785098 39 H 7.118072 9.748738 9.769060 5.809902 7.443374 40 H 4.919142 7.364804 7.974924 3.631120 5.590447 41 H 6.557861 4.511603 2.590678 2.242620 3.761663 42 H 8.861467 4.503951 2.591667 5.984007 6.127520 43 H 7.349185 2.553719 4.506500 5.761040 5.458648 44 H 4.156912 2.309379 6.129586 3.357636 2.073867 45 H 3.483345 3.833430 6.766253 2.730056 2.039105 46 H 4.209363 4.649955 5.476552 2.608506 5.161665 47 H 3.466521 4.391132 6.573766 3.933044 5.952802 48 H 4.608325 3.474446 4.879196 3.346267 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409664 6.401548 0.000000 9 N 9.149633 11.217112 7.629068 0.000000 10 C 1.320579 1.357134 5.698293 9.902667 0.000000 11 C 2.202393 1.319529 5.646987 11.309450 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299050 4.401208 2.971502 10.015631 4.285085 14 C 4.598567 5.887869 2.477496 10.048367 5.715638 15 C 5.728477 6.915868 3.170393 10.356438 6.767156 16 C 4.683775 6.410885 1.303407 8.889194 5.954834 17 C 5.986434 8.013297 2.305160 7.757094 7.302860 18 C 5.199805 7.333558 1.377326 6.859996 6.501439 19 C 8.212932 10.341337 6.483990 1.162038 9.051999 20 C 5.586526 7.825202 2.460863 5.391117 6.800072 21 C 6.496892 8.754489 3.730213 4.829993 7.667252 22 C 7.223551 9.472723 4.874595 3.508029 8.282052 23 C 7.153975 9.352142 5.086559 2.591445 8.114472 24 C 6.333405 8.483545 4.247804 3.510765 7.293897 25 C 5.497837 7.681130 2.867051 4.833027 6.595746 26 C 4.046114 4.374283 4.428895 11.355118 4.672000 27 C 4.424953 4.466751 5.189294 11.529603 4.794647 28 C 5.516515 5.054136 6.538652 12.845467 5.653699 29 C 6.208635 5.531376 7.209828 13.931136 6.335986 30 C 5.945510 5.452603 6.688144 13.797035 6.243159 31 C 4.932872 4.895897 5.361837 12.574548 5.461978 32 H 2.099364 2.149293 6.311805 9.590282 1.081614 33 H 3.231099 2.147082 6.148227 12.259016 3.143907 34 H 3.201827 4.964712 1.937984 8.169621 4.325862 35 H 5.080488 6.137186 3.321331 10.944401 6.141041 36 H 6.853720 8.903573 3.348550 7.711434 8.154750 37 H 6.862225 9.081600 4.070835 5.633878 8.060612 38 H 8.054068 10.286607 5.833976 3.487586 9.081633 39 H 6.598490 8.626303 4.888262 3.493138 7.434568 40 H 5.089253 7.160202 2.518059 5.648465 6.162385 41 H 4.207359 4.510725 4.934048 10.724506 4.581874 42 H 7.157932 6.259509 8.283499 14.934054 7.164437 43 H 6.741318 6.134105 7.447121 14.706845 7.016178 44 H 3.253884 3.964109 4.089453 10.979834 4.115340 45 H 2.503612 4.182481 2.757609 9.222773 3.736345 46 H 5.620914 6.929875 2.987792 9.629755 6.638848 47 H 6.624316 7.908862 3.466984 10.530732 7.727015 48 H 6.082181 6.931860 4.177757 11.319911 6.979235 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370268 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877252 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503001 2.479400 17 C 7.201065 4.781584 4.814261 3.912139 4.671090 18 C 6.654104 4.379647 4.269152 3.668531 4.344412 19 C 10.347447 8.967279 8.931534 8.917520 9.256023 20 C 7.363540 5.360685 5.283152 4.931260 5.474569 21 C 8.356871 6.405020 6.528716 6.143626 6.764496 22 C 9.233409 7.485451 7.595810 7.341333 7.878814 23 C 9.229318 7.676557 7.630754 7.540170 7.927111 24 C 8.337988 6.830272 6.598521 6.595057 6.865472 25 C 7.362461 5.630399 5.342193 5.233176 5.556325 26 C 3.298437 2.513575 1.523527 2.534455 2.996354 27 C 3.698472 3.578583 2.531648 3.620543 3.664091 28 C 4.368069 4.719046 3.806485 4.768241 4.659184 29 C 4.692149 5.078043 4.349579 5.121794 5.098815 30 C 4.377416 4.391278 3.848008 4.420006 4.640091 31 C 3.687249 3.108497 2.562035 3.122626 3.617303 32 H 3.127963 4.450962 5.212200 6.617681 7.616827 33 H 1.081244 2.861084 3.568709 4.865855 5.897368 34 H 4.335553 2.645419 1.922152 2.490589 3.086359 35 H 4.918214 2.741262 2.168083 1.093866 2.154941 36 H 8.121775 5.739930 5.873581 4.948500 5.670592 37 H 8.604345 6.557584 6.819635 6.309621 7.042770 38 H 10.074167 8.348314 8.558670 8.273504 8.858489 39 H 8.582986 7.287386 6.940369 7.071513 7.207817 40 H 6.806544 5.139111 4.622472 4.606713 4.783123 41 H 3.970093 3.816285 2.721735 3.860954 3.815913 42 H 5.524749 6.125767 5.433381 6.173122 6.063919 43 H 5.035307 5.072337 4.697070 5.094412 5.353375 44 H 2.733548 1.091619 2.187423 2.819835 4.228799 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043590 4.214329 2.777255 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861848 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299058 6.765070 27 C 4.871048 7.235785 6.555914 10.538428 7.375726 28 C 6.125460 8.527670 7.908388 11.874844 8.755641 29 C 6.573442 8.982841 8.551299 12.920850 9.549412 30 C 5.867104 8.209148 7.960237 12.736005 9.093681 31 C 4.524967 6.847023 6.606917 11.493040 7.764079 32 H 6.734767 7.891981 7.003018 8.833079 7.088843 33 H 5.726389 7.627590 7.211632 11.268027 8.068065 34 H 2.449426 4.198629 3.183608 7.107948 3.791406 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603483 2.937943 37 H 4.826437 2.740048 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030584 2.683481 4.593671 2.150349 41 H 4.889203 7.135493 6.279336 9.776355 6.912616 42 H 7.638203 10.049922 9.628217 13.939484 10.620299 43 H 6.511045 8.766978 8.659812 13.627685 9.867903 44 H 3.387549 5.143004 5.010737 9.886219 6.130924 45 H 2.546514 3.913554 3.528518 8.130971 4.476556 46 H 2.764270 4.797626 4.187030 8.566507 5.081469 47 H 2.690368 4.481646 4.391715 9.422105 5.575193 48 H 3.434142 5.704556 5.400856 10.235444 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037206 9.080041 9.037088 7.928988 6.716771 27 C 8.706945 9.616765 9.374748 8.153621 7.066774 28 C 10.089807 11.000315 10.734780 9.492249 8.429273 29 C 10.846831 11.857037 11.718218 10.530622 9.386356 30 C 10.325527 11.435306 11.459014 10.365940 9.133238 31 C 8.970760 10.103967 10.188218 9.146927 7.882906 32 H 7.861695 8.307921 8.037796 7.274634 6.769254 33 H 9.091087 10.051044 10.100876 9.189886 8.135245 34 H 5.119816 6.011377 5.855900 4.737746 3.548405 35 H 6.800499 8.070177 8.399377 7.541776 6.166720 36 H 2.929322 4.249268 5.271649 5.283888 4.287882 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056703 8.683348 7.410357 6.424812 42 H 11.924507 12.923848 12.756464 11.548469 10.425906 43 H 11.052963 12.214984 12.322075 11.275192 10.009892 44 H 7.096842 8.254942 8.566855 7.787665 6.550986 45 H 5.418769 6.521212 6.821031 6.100111 4.907641 46 H 6.437411 7.422765 7.300712 6.143288 4.914358 47 H 6.772035 7.925775 8.079166 7.113900 5.803900 48 H 7.827755 8.929295 8.928936 7.816084 6.534912 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647182 5.636791 6.471247 7.242249 7.251088 33 H 3.123116 3.608503 4.018176 4.037141 3.598056 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048804 4.095582 36 H 7.295102 8.311704 9.598269 10.022408 9.203766 37 H 8.338167 9.148749 10.518059 11.160993 10.515345 38 H 10.058887 10.640904 12.026467 12.853647 12.385873 39 H 8.153825 8.194067 9.479244 10.610495 10.587453 40 H 5.895943 6.129926 7.470305 8.476724 8.315546 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035609 45 H 3.459160 4.487457 5.711461 6.131594 5.426068 46 H 3.320663 3.653177 4.737600 5.443683 5.226049 47 H 4.006116 4.725825 5.640504 5.962568 5.409027 48 H 2.663568 3.188117 3.927911 4.238672 3.852752 31 32 33 34 35 31 C 0.000000 32 H 6.504141 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956628 4.914246 0.000000 35 H 2.824332 7.117140 4.793902 3.491832 0.000000 36 H 7.844000 8.692577 8.555296 5.240098 5.202169 37 H 9.137849 8.320773 9.275894 5.648707 6.813202 38 H 11.038829 9.063657 10.896905 7.035358 8.940032 39 H 9.445062 7.327887 9.457138 5.023252 8.080640 40 H 7.124049 6.406755 7.537807 2.760499 5.623178 41 H 3.368442 5.282075 4.153989 3.166231 4.518356 42 H 3.389593 8.028309 4.804135 6.929047 6.056311 43 H 2.135144 8.044012 4.123771 6.554277 4.566893 44 H 2.794777 5.150980 2.700683 3.634142 2.571258 45 H 4.099362 4.583058 3.797431 2.546993 3.019476 46 H 4.247891 7.381620 6.215956 2.660782 3.061639 47 H 4.429022 8.571898 6.826822 3.898462 2.516647 48 H 3.068111 7.874324 5.718281 3.755433 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308865 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298454 4.957222 4.301647 0.000000 40 H 4.759007 4.297640 4.956935 2.475006 0.000000 41 H 8.212491 8.814378 10.102514 7.348785 5.443118 42 H 11.085496 12.244292 13.925651 11.587195 9.496239 43 H 9.711944 11.159175 13.134118 11.549289 9.234267 44 H 6.034567 7.108862 9.064553 8.301813 6.104207 45 H 4.819488 5.519721 7.341613 6.672108 4.591788 46 H 5.809224 6.874065 8.448863 6.369892 4.033715 47 H 5.372348 6.959553 8.856141 7.532470 5.145929 48 H 6.701117 8.107871 9.919503 8.081763 5.695848 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514999 0.000000 45 H 4.563336 7.190333 6.075225 1.773787 0.000000 46 H 3.492227 6.400054 6.061617 4.762851 4.396052 47 H 4.894156 6.877870 5.989448 4.917821 4.818021 48 H 3.550420 5.136701 4.551169 4.417391 4.731645 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151164216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000020 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2414 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3247 380. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000012 -0.000001001 -0.000000740 2 9 -0.000000018 -0.000000156 -0.000000085 3 9 0.000000832 0.000001389 0.000000592 4 8 0.000000197 0.000000427 0.000000121 5 7 -0.000000515 -0.000000017 0.000000773 6 7 -0.000000868 0.000000548 0.000000683 7 7 -0.000000641 0.000000662 0.000001135 8 7 0.000000156 -0.000000375 -0.000000317 9 7 -0.000000282 -0.000000166 0.000000013 10 6 -0.000000872 0.000000643 0.000001043 11 6 -0.000000654 0.000000577 0.000000804 12 6 -0.000000377 0.000000099 0.000000204 13 6 0.000000193 -0.000000114 -0.000000006 14 6 0.000000284 -0.000000261 -0.000000375 15 6 0.000000728 -0.000000071 -0.000000583 16 6 -0.000000099 -0.000000482 -0.000000447 17 6 -0.000000234 -0.000001098 -0.000000676 18 6 -0.000000095 -0.000000602 -0.000000512 19 6 -0.000000214 -0.000000276 -0.000000056 20 6 -0.000000116 -0.000000560 -0.000000439 21 6 -0.000000387 -0.000000879 -0.000000356 22 6 -0.000000538 -0.000000706 -0.000000335 23 6 -0.000000150 -0.000000382 -0.000000210 24 6 0.000000099 -0.000000090 -0.000000048 25 6 0.000000018 -0.000000108 -0.000000215 26 6 0.000000208 0.000000369 0.000000103 27 6 0.000000505 0.000000759 0.000000298 28 6 0.000000810 0.000000943 0.000000299 29 6 0.000000585 0.000000854 0.000000333 30 6 0.000000347 0.000000470 0.000000144 31 6 0.000000225 0.000000169 0.000000047 32 1 -0.000000974 0.000000791 0.000001247 33 1 -0.000000637 0.000000470 0.000000688 34 1 0.000000117 0.000000161 0.000000063 35 1 0.000000188 -0.000000386 -0.000000451 36 1 -0.000000398 -0.000001283 -0.000000878 37 1 -0.000000595 -0.000001158 -0.000000546 38 1 -0.000000645 -0.000000969 -0.000000381 39 1 0.000000241 0.000000227 0.000000012 40 1 0.000000323 0.000000028 -0.000000153 41 1 0.000000559 0.000000879 0.000000367 42 1 0.000000739 0.000001042 0.000000369 43 1 0.000000309 0.000000327 0.000000056 44 1 -0.000000529 -0.000000195 0.000000175 45 1 -0.000000487 -0.000000307 0.000000075 46 1 0.000000884 0.000000093 -0.000000471 47 1 0.000000881 -0.000000354 -0.000000844 48 1 0.000000887 0.000000068 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000549 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 0.000000045 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 51 DE= 2.73D-11 DEPred=-1.77D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00277 0.00319 0.00369 0.00769 Eigenvalues --- 0.00924 0.01007 0.01320 0.01516 0.01638 Eigenvalues --- 0.01804 0.01884 0.02034 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02203 0.02213 0.02219 0.02233 0.02239 Eigenvalues --- 0.02247 0.02259 0.02268 0.02273 0.02383 Eigenvalues --- 0.02399 0.02486 0.02563 0.03157 0.04386 Eigenvalues --- 0.04734 0.04860 0.05174 0.05430 0.05568 Eigenvalues --- 0.05622 0.05989 0.06510 0.06865 0.07374 Eigenvalues --- 0.07645 0.08355 0.08935 0.09608 0.12724 Eigenvalues --- 0.14870 0.15407 0.15814 0.15883 0.15930 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16007 Eigenvalues --- 0.16015 0.16101 0.16127 0.16745 0.18715 Eigenvalues --- 0.19237 0.19748 0.20905 0.21648 0.21949 Eigenvalues --- 0.22203 0.22904 0.22940 0.23467 0.23713 Eigenvalues --- 0.23935 0.24359 0.24616 0.24889 0.24961 Eigenvalues --- 0.25028 0.25126 0.25311 0.25855 0.26700 Eigenvalues --- 0.28048 0.29251 0.30322 0.30564 0.31153 Eigenvalues --- 0.33008 0.33621 0.33766 0.34452 0.34514 Eigenvalues --- 0.34584 0.34699 0.34804 0.35145 0.35332 Eigenvalues --- 0.35420 0.35467 0.35481 0.35493 0.35509 Eigenvalues --- 0.35754 0.35955 0.36020 0.36201 0.36542 Eigenvalues --- 0.39280 0.39743 0.41362 0.41973 0.42384 Eigenvalues --- 0.42995 0.44390 0.44995 0.45583 0.46764 Eigenvalues --- 0.46894 0.47074 0.47617 0.47858 0.47934 Eigenvalues --- 0.48166 0.48888 0.50006 0.50835 0.52269 Eigenvalues --- 0.53070 0.54052 0.54501 0.56264 0.59447 Eigenvalues --- 0.63420 0.66494 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.92150314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25695773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11070 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10748 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 -3.13853 0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04510 D14 -1.58239 -0.00000 0.00000 -0.00003 -0.00003 -1.58242 D15 2.55481 -0.00000 0.00000 -0.00004 -0.00004 2.55478 D16 0.51291 -0.00000 0.00000 -0.00004 -0.00004 0.51287 D17 1.51315 -0.00000 0.00000 -0.00003 -0.00003 1.51313 D18 -0.63283 -0.00000 0.00000 -0.00003 -0.00003 -0.63286 D19 -2.67474 -0.00000 0.00000 -0.00003 -0.00003 -2.67477 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 -0.00000 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-0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.841078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973196 6.686263 2 9 0 -2.017048 10.803564 2.800270 3 9 0 2.367671 9.393030 -0.053811 4 8 0 1.083263 8.432206 4.456984 5 7 0 1.115181 11.191250 5.098504 6 7 0 2.098564 10.919096 5.979730 7 7 0 2.727785 12.578464 4.577381 8 7 0 -0.485001 7.382065 6.489161 9 7 0 3.758855 4.215570 11.981489 10 6 0 3.039451 11.775685 5.626297 11 6 0 1.508636 12.177231 4.271042 12 6 0 -0.112510 10.433360 5.107230 13 6 0 -0.056901 9.194245 4.173444 14 6 0 -1.349257 8.335523 4.372094 15 6 0 -1.353009 7.109459 3.452107 16 6 0 -1.469538 7.890087 5.802524 17 6 0 -2.182039 7.279754 8.045874 18 6 0 -0.861747 7.036276 7.768034 19 6 0 2.977927 4.697891 11.268854 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112229 6.373119 10.060938 22 6 0 0.817146 5.799496 10.912010 23 6 0 2.015263 5.289629 10.393450 24 6 0 2.268024 5.364703 9.017979 25 6 0 1.329360 5.937644 8.174894 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174567 9.305660 1.964300 28 6 0 1.282511 9.740923 0.652584 29 6 0 0.310013 10.521381 0.047560 30 6 0 -0.809298 10.873658 0.794001 31 6 0 -0.914878 10.437470 2.104075 32 1 0 3.984005 11.826382 6.150831 33 1 0 0.881876 12.566856 3.480819 34 1 0 0.929522 8.011453 5.323502 35 1 0 -2.212380 8.964088 4.134463 36 1 0 -2.732097 7.071764 8.952302 37 1 0 -1.024548 6.785465 10.479740 38 1 0 0.627200 5.750489 11.978814 39 1 0 3.196460 4.971522 8.617818 40 1 0 1.520112 5.990645 7.108882 41 1 0 1.954783 8.699930 2.408048 42 1 0 0.430090 10.843360 -0.980670 43 1 0 -1.602568 11.481862 0.373419 44 1 0 -0.937589 11.088664 4.821828 45 1 0 -0.264827 10.108367 6.138161 46 1 0 -0.464719 6.500494 3.634445 47 1 0 -2.240789 6.497996 3.633350 48 1 0 -1.355320 7.415920 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899466 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787499 0.000000 5 N 5.431377 3.904233 5.598988 2.832823 0.000000 6 N 5.897994 5.201978 6.229359 3.087752 1.348210 7 N 7.617675 5.368597 5.632461 4.462108 2.190074 8 N 2.554128 5.259443 7.415672 2.773444 4.359403 9 N 9.344968 12.690844 13.175353 9.030891 10.150104 10 C 7.183264 5.873638 6.196124 4.046333 2.079169 11 C 6.594949 4.059628 5.214793 3.773688 1.345978 12 C 4.082287 3.014362 5.819787 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001300 5.875585 2.435920 3.841393 15 C 3.714095 3.809495 5.599073 2.948705 5.046147 16 C 1.736433 4.219199 7.160982 2.936182 4.251363 17 C 1.713962 6.321457 9.527365 4.987031 5.904104 18 C 2.541438 6.340810 8.784344 4.085921 5.319629 19 C 8.185959 11.573501 12.272713 7.996026 9.149139 20 C 3.980822 7.627108 9.487871 4.765582 6.028466 21 C 4.697829 8.716334 10.843335 6.088789 7.024719 22 C 6.071531 9.943525 11.643317 6.976342 7.934525 23 C 6.761467 10.213686 11.229753 6.781301 7.979707 24 C 6.292359 9.306071 9.926466 5.622803 7.116177 25 C 4.977434 7.985124 8.984952 4.484001 6.091833 26 C 5.256067 2.374137 3.622685 2.353700 3.021117 27 C 6.417412 3.623392 2.346040 2.642864 3.658171 28 C 7.585882 4.077848 1.340744 4.028138 4.679493 29 C 7.827604 3.615557 2.348916 4.940201 5.158396 30 C 6.911248 2.342795 3.606130 4.791651 4.725805 31 C 5.591029 1.354064 4.064782 3.681010 3.695392 32 H 7.961158 6.948745 6.857938 4.775338 3.121047 33 H 6.793496 3.460651 4.977385 4.253090 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193150 35 H 2.838205 2.280767 6.221132 3.353831 4.118529 36 H 2.449561 7.230846 10.606884 6.051088 6.828138 37 H 4.422070 8.723786 11.369355 6.590009 7.276475 38 H 6.770047 10.806077 12.691785 7.998596 8.785140 39 H 7.118074 9.748705 9.769021 5.809860 7.443273 40 H 4.919147 7.364769 7.974883 3.631064 5.590338 41 H 6.557861 4.511602 2.590678 2.242623 3.761670 42 H 8.861469 4.503951 2.591667 5.984009 6.127538 43 H 7.349194 2.553720 4.506499 5.761040 5.458666 44 H 4.156957 2.309375 6.129582 3.357636 2.073870 45 H 3.483368 3.833418 6.766259 2.730058 2.039103 46 H 4.209349 4.649944 5.476534 2.608511 5.161660 47 H 3.466492 4.391127 6.573757 3.933048 5.952801 48 H 4.608309 3.474433 4.879190 3.346279 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409639 6.401520 0.000000 9 N 9.149587 11.217037 7.629068 0.000000 10 C 1.320579 1.357134 5.698262 9.902593 0.000000 11 C 2.202393 1.319529 5.646968 11.309400 2.083590 12 C 2.426117 3.598540 3.370294 10.045090 3.464985 13 C 3.299063 4.401203 2.971499 10.015626 4.285092 14 C 4.598567 5.887866 2.477497 10.048369 5.715636 15 C 5.728488 6.915862 3.170402 10.356453 6.767161 16 C 4.683765 6.410880 1.303407 8.889195 5.954822 17 C 5.986429 8.013311 2.305160 7.757095 7.302856 18 C 5.199786 7.333544 1.377326 6.859997 6.501415 19 C 8.212886 10.341268 6.483990 1.162038 9.051928 20 C 5.586497 7.825170 2.460863 5.391117 6.800033 21 C 6.496905 8.754507 3.730218 4.829992 7.667258 22 C 7.223553 9.472723 4.874598 3.508028 8.282043 23 C 7.153933 9.352083 5.086559 2.591445 8.114409 24 C 6.333321 8.483433 4.247801 3.510766 7.293785 25 C 5.497753 7.681028 2.867046 4.833027 6.595641 26 C 4.046145 4.374294 4.428892 11.355114 4.672029 27 C 4.425000 4.466759 5.189291 11.529598 4.794688 28 C 5.516568 5.054156 6.538650 12.845463 5.653752 29 C 6.208682 5.531410 7.209825 13.931132 6.336040 30 C 5.945546 5.452641 6.688141 13.797030 6.243205 31 C 4.932900 4.895926 5.361835 12.574543 5.462012 32 H 2.099364 2.149293 6.311769 9.590189 1.081614 33 H 3.231098 2.147083 6.148213 12.258971 3.143907 34 H 3.201826 4.964680 1.937979 8.169617 4.325845 35 H 5.080483 6.137192 3.321330 10.944400 6.141040 36 H 6.853717 8.903595 3.348551 7.711438 8.154750 37 H 6.862276 9.081668 4.070843 5.633876 8.060664 38 H 8.054094 10.286638 5.833981 3.487585 9.081653 39 H 6.598372 8.626144 4.888257 3.493141 7.434412 40 H 5.089127 7.160051 2.518051 5.648465 6.162235 41 H 4.207408 4.510717 4.934044 10.724501 4.581910 42 H 7.157982 6.259546 8.283497 14.934049 7.164495 43 H 6.741351 6.134150 7.447119 14.706840 7.016223 44 H 3.253877 3.964118 4.089463 10.979834 4.115339 45 H 2.503597 4.182480 2.757607 9.222774 3.736336 46 H 5.620927 6.929858 2.987806 9.629777 6.638849 47 H 6.624320 7.908857 3.466991 10.530747 7.727015 48 H 6.082202 6.931862 4.177767 11.319929 6.979252 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552564 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558623 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201091 4.781612 4.814270 3.912139 4.671080 18 C 6.654103 4.379660 4.269155 3.668531 4.344413 19 C 10.347401 8.967275 8.931530 8.917521 9.256036 20 C 7.363524 5.360693 5.283153 4.931261 5.474575 21 C 8.356902 6.405059 6.528737 6.143633 6.764495 22 C 9.233424 7.485481 7.595825 7.341338 7.878816 23 C 9.229279 7.676556 7.630751 7.540172 7.927123 24 C 8.337902 6.830241 6.598499 6.595054 6.865493 25 C 7.362380 5.630366 5.342169 5.233173 5.556345 26 C 3.298434 2.513576 1.523528 2.534453 2.996347 27 C 3.698457 3.578586 2.531648 3.620541 3.664083 28 C 4.368062 4.719049 3.806486 4.768239 4.659174 29 C 4.692157 5.078044 4.349579 5.121791 5.098803 30 C 4.377435 4.391277 3.848008 4.420003 4.640079 31 C 3.687266 3.108496 2.562035 3.122623 3.617293 32 H 3.127963 4.450960 5.212210 6.617680 7.616836 33 H 1.081244 2.861087 3.568688 4.865850 5.897348 34 H 4.335522 2.645418 1.922150 2.490588 3.086367 35 H 4.918221 2.741257 2.168082 1.093866 2.154941 36 H 8.121810 5.739961 5.873592 4.948499 5.670578 37 H 8.604422 6.557654 6.819672 6.309633 7.042762 38 H 10.074209 8.348361 8.558695 8.273511 8.858486 39 H 8.582858 7.287330 6.940332 7.071507 7.207844 40 H 6.806417 5.139045 4.622426 4.606706 4.783156 41 H 3.970065 3.816289 2.721735 3.860951 3.815907 42 H 5.524758 6.125768 5.433381 6.173119 6.063907 43 H 5.035334 5.072336 4.697070 5.094410 5.353363 44 H 2.733562 1.091619 2.187427 2.819843 4.228803 45 H 3.303256 1.091623 2.176916 2.727262 4.170428 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761913 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765070 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573440 8.982844 8.551299 12.920845 9.549411 30 C 5.867104 8.209155 7.960238 12.736001 9.093681 31 C 4.524967 6.847031 6.606919 11.493036 7.764079 32 H 6.734751 7.891965 7.002984 8.832991 7.088791 33 H 5.726397 7.627630 7.211640 11.267986 8.068057 34 H 2.449424 4.198631 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683483 4.593670 2.150349 41 H 4.889201 7.135494 6.279334 9.776350 6.912614 42 H 7.638201 10.049925 9.628217 13.939479 10.620298 43 H 6.511046 8.766987 8.659814 13.627681 9.867904 44 H 3.387569 5.143046 5.010761 9.886222 6.130941 45 H 2.546516 3.913582 3.528533 8.130972 4.476567 46 H 2.764272 4.797618 4.187034 8.566527 5.081480 47 H 2.690364 4.481625 4.391710 9.422117 5.575194 48 H 3.434142 5.704546 5.400858 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037225 9.080055 9.037084 7.928967 6.716748 27 C 8.706962 9.616779 9.374745 8.153599 7.066751 28 C 10.089824 11.000329 10.734776 9.492227 8.429251 29 C 10.846848 11.857051 11.718214 10.530601 9.386334 30 C 10.325545 11.435320 11.459011 10.365920 9.133218 31 C 8.970779 10.103981 10.188215 9.146907 7.882885 32 H 7.861688 8.307898 8.037717 7.274505 6.769136 33 H 9.091127 10.051067 10.100844 9.189807 8.135172 34 H 5.119832 6.011389 5.855897 4.737724 3.548378 35 H 6.800505 8.070181 8.399377 7.541772 6.166714 36 H 2.929316 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394846 2.143788 1.084240 41 H 8.261556 9.056716 8.683343 7.410334 6.424787 42 H 11.924524 12.923862 12.756461 11.548448 10.425885 43 H 11.052981 12.214999 12.322072 11.275173 10.009873 44 H 7.096890 8.254980 8.566861 7.787641 6.550963 45 H 5.418814 6.521247 6.821035 6.100084 4.907611 46 H 6.437413 7.422771 7.300730 6.143317 4.914387 47 H 6.772020 7.925766 8.079176 7.113928 5.803928 48 H 7.827756 8.929300 8.928950 7.816105 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647218 5.636846 6.471316 7.242317 7.251142 33 H 3.123086 3.608448 4.018124 4.037110 3.598053 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048802 4.095580 36 H 7.295110 8.311708 9.598272 10.022411 9.203773 37 H 8.338202 9.148782 10.518092 11.161026 10.515379 38 H 10.058911 10.640928 12.026492 12.853671 12.385897 39 H 8.153788 8.194029 9.479206 10.610459 10.587418 40 H 5.895900 6.129882 7.470263 8.476685 8.315509 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730378 3.975648 4.912011 4.967088 4.035602 45 H 3.459159 4.487461 5.711464 6.131594 5.426063 46 H 3.320651 3.653162 4.737582 5.443665 5.226032 47 H 4.006111 4.725818 5.640495 5.962559 5.409019 48 H 2.663564 3.188114 3.927904 4.238660 3.852738 31 32 33 34 35 31 C 0.000000 32 H 6.504180 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433067 4.956615 4.914209 0.000000 35 H 2.824330 7.117138 4.793913 3.491829 0.000000 36 H 7.844009 8.692563 8.555347 5.240101 5.202170 37 H 9.137884 8.320811 9.275981 5.648737 6.813214 38 H 11.038853 9.063664 10.896956 7.035378 8.940038 39 H 9.445027 7.327711 9.457016 5.023217 8.080631 40 H 7.124010 6.406595 7.537687 2.760442 5.623169 41 H 3.368442 5.282128 4.153924 3.166233 4.518354 42 H 3.389593 8.028384 4.804106 6.929048 6.056310 43 H 2.135144 8.044065 4.123786 6.554276 4.566892 44 H 2.794772 5.150977 2.700705 3.634145 2.571261 45 H 4.099356 4.583046 3.797441 2.546995 3.019461 46 H 4.247876 7.381627 6.215920 2.660792 3.061638 47 H 4.429015 8.571900 6.826812 3.898465 2.516650 48 H 3.068099 7.874348 5.718257 3.755445 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814409 10.102537 7.348743 5.443069 42 H 11.085499 12.244324 13.925675 11.587159 9.496201 43 H 9.711953 11.159210 13.134143 11.549256 9.234233 44 H 6.034613 7.108941 9.064608 8.301766 6.104154 45 H 4.819520 5.519797 7.341665 6.672059 4.591725 46 H 5.809214 6.874059 8.448864 6.369929 4.033759 47 H 5.372322 6.959521 8.856122 7.532511 5.145979 48 H 6.701103 8.107866 9.919504 8.081791 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966549 4.514991 0.000000 45 H 4.563343 7.190332 6.075219 1.773788 0.000000 46 H 3.492213 6.400035 6.061601 4.762854 4.396054 47 H 4.894149 6.877860 5.989440 4.917829 4.818016 48 H 3.550421 5.136688 4.551153 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150970104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000025 -0.000012 0.000017 Rot= 1.000000 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2840 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000001078 -0.000000732 2 9 0.000000019 -0.000000177 -0.000000288 3 9 0.000001175 0.000001290 0.000000363 4 8 0.000000710 0.000000312 -0.000000570 5 7 -0.000000992 0.000001080 0.000000182 6 7 -0.000000276 0.000000118 0.000000848 7 7 -0.000000892 0.000000910 0.000001051 8 7 -0.000000452 -0.000000192 -0.000000632 9 7 -0.000000323 -0.000000151 -0.000000071 10 6 -0.000000713 0.000000537 0.000001224 11 6 -0.000001003 -0.000000227 0.000000956 12 6 -0.000000185 -0.000000701 -0.000000041 13 6 -0.000000501 0.000001127 0.000000018 14 6 0.000000319 -0.000000400 -0.000000561 15 6 0.000000796 -0.000000212 -0.000000369 16 6 0.000000820 -0.000000592 -0.000000319 17 6 -0.000000106 -0.000000713 -0.000001015 18 6 -0.000000004 -0.000000994 -0.000000058 19 6 -0.000000027 -0.000000391 0.000000173 20 6 -0.000000115 -0.000000544 -0.000000298 21 6 -0.000000446 -0.000000768 -0.000000906 22 6 -0.000000057 -0.000000881 -0.000000399 23 6 -0.000000506 -0.000000228 -0.000000066 24 6 -0.000000122 -0.000000033 -0.000000200 25 6 0.000000041 -0.000000186 -0.000000105 26 6 0.000000582 0.000000093 0.000000211 27 6 0.000000544 0.000000727 0.000000398 28 6 0.000000140 0.000001209 0.000000705 29 6 0.000000877 0.000000715 0.000000142 30 6 0.000000341 0.000000422 0.000000239 31 6 -0.000000013 0.000000546 0.000000071 32 1 -0.000000849 0.000000833 0.000001295 33 1 -0.000000537 0.000000489 0.000000855 34 1 0.000000033 -0.000000107 0.000000672 35 1 0.000000090 -0.000000429 -0.000000392 36 1 -0.000000245 -0.000001333 -0.000000795 37 1 -0.000000589 -0.000001080 -0.000000532 38 1 -0.000000583 -0.000000949 -0.000000371 39 1 0.000000222 0.000000188 0.000000105 40 1 0.000000230 0.000000037 -0.000000141 41 1 0.000000620 0.000000880 0.000000336 42 1 0.000000728 0.000001019 0.000000438 43 1 0.000000288 0.000000314 0.000000105 44 1 -0.000000483 -0.000000203 0.000000052 45 1 -0.000000575 -0.000000128 0.000000285 46 1 0.000000842 0.000000115 -0.000000546 47 1 0.000000819 -0.000000362 -0.000000855 48 1 0.000000922 0.000000098 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001333 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000132 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 52 DE= 2.09D-11 DEPred=-2.84D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00254 0.00319 0.00367 0.00774 Eigenvalues --- 0.00927 0.00995 0.01368 0.01491 0.01638 Eigenvalues --- 0.01804 0.01884 0.02035 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02185 0.02193 Eigenvalues --- 0.02202 0.02212 0.02219 0.02233 0.02239 Eigenvalues --- 0.02248 0.02259 0.02269 0.02273 0.02359 Eigenvalues --- 0.02400 0.02492 0.02573 0.03167 0.04472 Eigenvalues --- 0.04743 0.04906 0.05162 0.05411 0.05565 Eigenvalues --- 0.05620 0.05962 0.06502 0.06870 0.07220 Eigenvalues --- 0.07581 0.08352 0.08940 0.09618 0.12702 Eigenvalues --- 0.14832 0.15337 0.15855 0.15884 0.15929 Eigenvalues --- 0.15991 0.15999 0.16002 0.16005 0.16007 Eigenvalues --- 0.16016 0.16101 0.16127 0.16778 0.18624 Eigenvalues --- 0.19271 0.19641 0.20998 0.21852 0.21930 Eigenvalues --- 0.22183 0.22882 0.22931 0.23484 0.23711 Eigenvalues --- 0.23936 0.24360 0.24610 0.24894 0.24964 Eigenvalues --- 0.25043 0.25158 0.25313 0.25853 0.26809 Eigenvalues --- 0.28094 0.29242 0.30227 0.30588 0.31098 Eigenvalues --- 0.33009 0.33746 0.33880 0.34448 0.34514 Eigenvalues --- 0.34599 0.34699 0.34805 0.35106 0.35334 Eigenvalues --- 0.35420 0.35468 0.35481 0.35498 0.35508 Eigenvalues --- 0.35752 0.35951 0.36020 0.36235 0.36569 Eigenvalues --- 0.39265 0.39742 0.41394 0.41990 0.42412 Eigenvalues --- 0.43121 0.44442 0.45298 0.45582 0.46733 Eigenvalues --- 0.46934 0.47093 0.47477 0.47815 0.47907 Eigenvalues --- 0.48149 0.48825 0.50126 0.50579 0.52486 Eigenvalues --- 0.52805 0.53968 0.54479 0.56234 0.59497 Eigenvalues --- 0.63404 0.66486 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.82191075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39301059D-03 Quartic linear search produced a step of -0.66783. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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1.89670 A21 1.91951 0.00000 0.00000 -0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 -0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 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D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.613984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083266 8.432204 4.456985 5 7 0 1.115169 11.191256 5.098502 6 7 0 2.098572 10.919096 5.979704 7 7 0 2.727751 12.578494 4.577371 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758846 4.215548 11.981487 10 6 0 3.039444 11.775700 5.626267 11 6 0 1.508599 12.177253 4.271049 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352997 7.109449 3.452108 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697873 11.268853 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112214 6.373148 10.060943 22 6 0 0.817159 5.799521 10.912015 23 6 0 2.015258 5.289617 10.393450 24 6 0 2.268003 5.364659 9.017975 25 6 0 1.329342 5.937605 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652593 29 6 0 0.310026 10.521389 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984008 11.826398 6.150785 33 1 0 0.881821 12.566886 3.480845 34 1 0 0.929525 8.011448 5.323503 35 1 0 -2.212378 8.964074 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024519 6.785524 10.479748 38 1 0 0.627225 5.750538 11.978822 39 1 0 3.196426 4.971450 8.617811 40 1 0 1.520082 5.990583 7.108875 41 1 0 1.954793 8.699939 2.408057 42 1 0 0.430106 10.843370 -0.980662 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937599 11.088650 4.821836 45 1 0 -0.264824 10.108359 6.138165 46 1 0 -0.464706 6.500486 3.634452 47 1 0 -2.240776 6.497984 3.633346 48 1 0 -1.355301 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904225 5.598978 2.832831 0.000000 6 N 5.897994 5.201971 6.229318 3.087743 1.348211 7 N 7.617660 5.368577 5.632446 4.462123 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150124 10 C 7.183260 5.873623 6.196082 4.046334 2.079170 11 C 6.594926 4.059609 5.214800 3.773709 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987028 5.904093 18 C 2.541439 6.340809 8.784344 4.085921 5.319630 19 C 8.185959 11.573505 12.272713 7.996029 9.149158 20 C 3.980823 7.627109 9.487871 4.765583 6.028474 21 C 4.697831 8.716326 10.843325 6.088779 7.024703 22 C 6.071533 9.943519 11.643308 6.976335 7.934517 23 C 6.761467 10.213689 11.229752 6.781304 7.979723 24 C 6.292358 9.306082 9.926475 5.622816 7.116216 25 C 4.977433 7.985135 8.984962 4.484015 6.091870 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158384 30 C 6.911245 2.342795 3.606130 4.791650 4.725792 31 C 5.591024 1.354064 4.064782 3.681010 3.695382 32 H 7.961161 6.948729 6.857881 4.775334 3.121048 33 H 6.793464 3.460629 4.977425 4.253120 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828123 37 H 4.422073 8.723768 11.369338 6.589992 7.276438 38 H 6.770049 10.806066 12.691771 7.998584 8.785119 39 H 7.118073 9.748723 9.769039 5.809882 7.443329 40 H 4.919145 7.364789 7.974903 3.631094 5.590398 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458654 44 H 4.156929 2.309378 6.129584 3.357636 2.073868 45 H 3.483353 3.833426 6.766255 2.730057 2.039105 46 H 4.209358 4.649952 5.476546 2.608507 5.161663 47 H 3.466511 4.391131 6.573764 3.933045 5.952802 48 H 4.608319 3.474442 4.879194 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401537 0.000000 9 N 9.149615 11.217083 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902639 0.000000 11 C 2.202393 1.319529 5.646979 11.309431 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170396 10.356443 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954829 17 C 5.986432 8.013302 2.305159 7.757095 7.302859 18 C 5.199798 7.333553 1.377326 6.859996 6.501430 19 C 8.212914 10.341310 6.483990 1.162038 9.051972 20 C 5.586516 7.825190 2.460863 5.391117 6.800058 21 C 6.496902 8.754500 3.730215 4.829993 7.667259 22 C 7.223556 9.472727 4.874597 3.508029 8.282053 23 C 7.153959 9.352120 5.086559 2.591445 8.114448 24 C 6.333369 8.483498 4.247803 3.510765 7.293850 25 C 5.497800 7.681087 2.867049 4.833027 6.595701 26 C 4.046124 4.374285 4.428894 11.355116 4.672008 27 C 4.424968 4.466750 5.189293 11.529599 4.794659 28 C 5.516532 5.054138 6.538651 12.845463 5.653714 29 C 6.208650 5.531384 7.209827 13.931133 6.336002 30 C 5.945521 5.452613 6.688143 13.797032 6.243173 31 C 4.932881 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311792 9.590246 1.081614 33 H 3.231099 2.147082 6.148222 12.258999 3.143907 34 H 3.201826 4.964699 1.937981 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853719 8.903581 3.348550 7.711437 8.154751 37 H 6.862252 9.081634 4.070839 5.633878 8.060641 38 H 8.054084 10.286626 5.833978 3.487586 9.081648 39 H 6.598438 8.626235 4.888260 3.493139 7.434500 40 H 5.089196 7.160136 2.518055 5.648465 6.162318 41 H 4.207374 4.510718 4.934046 10.724502 4.581883 42 H 7.157948 6.259518 8.283498 14.934050 7.164454 43 H 6.741329 6.134118 7.447121 14.706842 7.016192 44 H 3.253882 3.964113 4.089456 10.979833 4.115340 45 H 2.503607 4.182481 2.757608 9.222773 3.736342 46 H 5.620918 6.929867 2.987796 9.629762 6.638846 47 H 6.624317 7.908858 3.466986 10.530738 7.727014 48 H 6.082187 6.931858 4.177760 11.319916 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654104 4.379652 4.269153 3.668531 4.344412 19 C 10.347429 8.967277 8.931532 8.917520 9.256027 20 C 7.363534 5.360688 5.283152 4.931260 5.474571 21 C 8.356886 6.405037 6.528725 6.143629 6.764494 22 C 9.233417 7.485464 7.595816 7.341335 7.878813 23 C 9.229303 7.676556 7.630753 7.540171 7.927115 24 C 8.337952 6.830257 6.598510 6.595055 6.865479 25 C 7.362426 5.630383 5.342182 5.233174 5.556332 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335542 2.645419 1.922151 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604381 6.557616 6.819652 6.309627 7.042766 38 H 10.074188 8.348335 8.558681 8.273507 8.858486 39 H 8.582931 7.287360 6.940352 7.071510 7.207827 40 H 6.806488 5.139080 4.622450 4.606709 4.783136 41 H 3.970081 3.816285 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063916 43 H 5.035315 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734761 7.891976 7.003006 8.833046 7.088824 33 H 5.726392 7.627605 7.211635 11.268011 8.068062 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889202 7.135493 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867904 44 H 3.387556 5.143019 5.010746 9.886220 6.130930 45 H 2.546515 3.913564 3.528524 8.130971 4.476560 46 H 2.764270 4.797622 4.187031 8.566514 5.081472 47 H 2.690367 4.481638 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037086 7.928977 6.716760 27 C 8.706951 9.616771 9.374745 8.153609 7.066762 28 C 10.089813 11.000320 10.734776 9.492237 8.429262 29 C 10.846839 11.857043 11.718215 10.530611 9.386345 30 C 10.325536 11.435313 11.459013 10.365931 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861698 8.307917 8.037766 7.274580 6.769204 33 H 9.091105 10.051055 10.100863 9.189852 8.135214 34 H 5.119823 6.011382 5.855898 4.737735 3.548392 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683344 7.410344 6.424799 42 H 11.924514 12.923854 12.756461 11.548458 10.425895 43 H 11.052972 12.214991 12.322073 11.275183 10.009883 44 H 7.096863 8.254959 8.566856 7.787653 6.550974 45 H 5.418789 6.521227 6.821032 6.100098 4.907626 46 H 6.437410 7.422766 7.300717 6.143298 4.914368 47 H 6.772028 7.925770 8.079169 7.113912 5.803911 48 H 7.827754 8.929296 8.928940 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471267 7.242270 7.251105 33 H 3.123104 3.608483 4.018156 4.037129 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598270 10.022409 9.203769 37 H 8.338183 9.148763 10.518074 11.161009 10.515361 38 H 10.058898 10.640914 12.026477 12.853657 12.385884 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895923 6.129905 7.470284 8.476705 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226044 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188116 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956622 4.914233 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844004 8.692573 8.555314 5.240098 5.202169 37 H 9.137866 8.320797 9.275933 5.648720 6.813209 38 H 11.038840 9.063668 10.896928 7.035366 8.940035 39 H 9.445046 7.327811 9.457086 5.023235 8.080636 40 H 7.124031 6.406684 7.537755 2.760472 5.623173 41 H 3.368442 5.282090 4.153965 3.166231 4.518356 42 H 3.389593 8.028331 4.804123 6.929047 6.056312 43 H 2.135144 8.044028 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700691 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546994 3.019471 46 H 4.247886 7.381620 6.215943 2.660785 3.061638 47 H 4.429021 8.571897 6.826818 3.898463 2.516648 48 H 3.068107 7.874330 5.718271 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814391 10.102522 7.348764 5.443094 42 H 11.085498 12.244307 13.925661 11.587176 9.496220 43 H 9.711949 11.159193 13.134130 11.549273 9.234251 44 H 6.034583 7.108897 9.064577 8.301790 6.104181 45 H 4.819500 5.519756 7.341636 6.672085 4.591758 46 H 5.809220 6.874061 8.448861 6.369906 4.033733 47 H 5.372339 6.959539 8.856132 7.532487 5.145951 48 H 6.701112 8.107868 9.919502 8.081773 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400048 6.061612 4.762852 4.396052 47 H 4.894154 6.877868 5.989446 4.917824 4.818020 48 H 3.550420 5.136697 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152447822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000129 -0.000001026 -0.000000760 2 9 -0.000000027 -0.000000156 -0.000000119 3 9 0.000000915 0.000001363 0.000000540 4 8 0.000000207 0.000000315 0.000000213 5 7 -0.000000574 0.000000124 0.000000758 6 7 -0.000000732 0.000000487 0.000000618 7 7 -0.000000639 0.000000772 0.000001202 8 7 0.000000034 -0.000000326 -0.000000403 9 7 -0.000000291 -0.000000162 -0.000000008 10 6 -0.000000905 0.000000585 0.000001076 11 6 -0.000000712 0.000000389 0.000000766 12 6 -0.000000372 -0.000000014 0.000000226 13 6 0.000000127 0.000000088 0.000000009 14 6 0.000000256 -0.000000240 -0.000000347 15 6 0.000000769 -0.000000101 -0.000000564 16 6 0.000000168 -0.000000540 -0.000000418 17 6 -0.000000258 -0.000001020 -0.000000671 18 6 -0.000000120 -0.000000629 -0.000000569 19 6 -0.000000276 -0.000000238 -0.000000099 20 6 -0.000000141 -0.000000565 -0.000000330 21 6 -0.000000405 -0.000000868 -0.000000359 22 6 -0.000000383 -0.000000768 -0.000000359 23 6 -0.000000192 -0.000000368 -0.000000148 24 6 0.000000073 -0.000000092 -0.000000015 25 6 0.000000141 -0.000000179 -0.000000236 26 6 0.000000272 0.000000370 0.000000115 27 6 0.000000504 0.000000752 0.000000308 28 6 0.000000695 0.000000969 0.000000407 29 6 0.000000599 0.000000857 0.000000288 30 6 0.000000349 0.000000459 0.000000147 31 6 0.000000232 0.000000206 0.000000063 32 1 -0.000000971 0.000000805 0.000001247 33 1 -0.000000634 0.000000479 0.000000670 34 1 0.000000174 0.000000203 -0.000000031 35 1 0.000000160 -0.000000410 -0.000000448 36 1 -0.000000352 -0.000001306 -0.000000848 37 1 -0.000000605 -0.000001138 -0.000000563 38 1 -0.000000652 -0.000000964 -0.000000400 39 1 0.000000224 0.000000234 0.000000021 40 1 0.000000286 0.000000051 -0.000000162 41 1 0.000000573 0.000000883 0.000000349 42 1 0.000000737 0.000001040 0.000000373 43 1 0.000000302 0.000000328 0.000000066 44 1 -0.000000509 -0.000000192 0.000000141 45 1 -0.000000534 -0.000000266 0.000000101 46 1 0.000000858 0.000000097 -0.000000487 47 1 0.000000866 -0.000000351 -0.000000837 48 1 0.000000889 0.000000063 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 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 53 DE= -5.05D-11 DEPred=-3.61D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00200 0.00247 0.00316 0.00360 0.00770 Eigenvalues --- 0.00938 0.01019 0.01325 0.01527 0.01638 Eigenvalues --- 0.01804 0.01884 0.02034 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02184 0.02192 Eigenvalues --- 0.02205 0.02213 0.02219 0.02232 0.02239 Eigenvalues --- 0.02246 0.02259 0.02268 0.02274 0.02372 Eigenvalues --- 0.02399 0.02488 0.02565 0.03158 0.04423 Eigenvalues --- 0.04744 0.04842 0.05171 0.05440 0.05568 Eigenvalues --- 0.05624 0.06005 0.06510 0.06888 0.07405 Eigenvalues --- 0.07692 0.08357 0.08933 0.09615 0.12726 Eigenvalues --- 0.14941 0.15429 0.15822 0.15898 0.15930 Eigenvalues --- 0.15994 0.15998 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16103 0.16128 0.16759 0.18733 Eigenvalues --- 0.19247 0.19835 0.20870 0.21705 0.21954 Eigenvalues --- 0.22208 0.22882 0.22956 0.23475 0.23722 Eigenvalues --- 0.23935 0.24435 0.24618 0.24908 0.24961 Eigenvalues --- 0.25029 0.25129 0.25327 0.25852 0.26732 Eigenvalues --- 0.28111 0.29253 0.30337 0.30633 0.31266 Eigenvalues --- 0.33062 0.33633 0.33863 0.34451 0.34512 Eigenvalues --- 0.34597 0.34696 0.34805 0.35150 0.35333 Eigenvalues --- 0.35420 0.35468 0.35481 0.35499 0.35508 Eigenvalues --- 0.35755 0.35955 0.36041 0.36230 0.36591 Eigenvalues --- 0.39216 0.39737 0.41366 0.41945 0.42414 Eigenvalues --- 0.43110 0.44399 0.45224 0.45586 0.46760 Eigenvalues --- 0.46916 0.47077 0.47626 0.47889 0.47950 Eigenvalues --- 0.48172 0.48890 0.50154 0.50830 0.52185 Eigenvalues --- 0.53194 0.53993 0.54520 0.56319 0.59524 Eigenvalues --- 0.63579 0.66814 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.38826918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67431 0.32569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 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-0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.649081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686265 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367684 9.393042 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115172 11.191253 5.098503 6 7 0 2.098570 10.919094 5.979712 7 7 0 2.727762 12.578482 4.577375 8 7 0 -0.485002 7.382058 6.489159 9 7 0 3.758851 4.215556 11.981486 10 6 0 3.039447 11.775692 5.626276 11 6 0 1.508611 12.177244 4.271047 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335516 4.372092 15 6 0 -1.353002 7.109452 3.452107 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279765 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112219 6.373138 10.060941 22 6 0 0.817155 5.799512 10.912013 23 6 0 2.015260 5.289622 10.393449 24 6 0 2.268011 5.364676 9.017976 25 6 0 1.329349 5.937620 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740931 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826389 6.150799 33 1 0 0.881838 12.566876 3.480838 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212380 8.964078 4.134459 36 1 0 -2.732091 7.071782 8.952309 37 1 0 -1.024529 6.785503 10.479745 38 1 0 0.627217 5.750521 11.978819 39 1 0 3.196438 4.971477 8.617813 40 1 0 1.520093 5.990607 7.108877 41 1 0 1.954790 8.699936 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937596 11.088654 4.821833 45 1 0 -0.264827 10.108361 6.138164 46 1 0 -0.464711 6.500489 3.634449 47 1 0 -2.240781 6.497988 3.633347 48 1 0 -1.355308 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904228 5.598981 2.832829 0.000000 6 N 5.897993 5.201974 6.229329 3.087745 1.348211 7 N 7.617664 5.368583 5.632448 4.462117 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344968 12.690847 13.175350 9.030892 10.150115 10 C 7.183261 5.873629 6.196092 4.046332 2.079170 11 C 6.594932 4.059615 5.214796 3.773701 1.345978 12 C 4.082275 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904094 18 C 2.541439 6.340810 8.784343 4.085920 5.319628 19 C 8.185959 11.573504 12.272710 7.996028 9.149150 20 C 3.980823 7.627109 9.487869 4.765582 6.028469 21 C 4.697831 8.716330 10.843327 6.088782 7.024707 22 C 6.071532 9.943522 11.643310 6.976337 7.934518 23 C 6.761467 10.213689 11.229750 6.781302 7.979716 24 C 6.292359 9.306078 9.926470 5.622811 7.116200 25 C 4.977434 7.985132 8.984957 4.484009 6.091855 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695386 32 H 7.961159 6.948735 6.857896 4.775334 3.121048 33 H 6.793473 3.460636 4.977412 4.253110 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723776 11.369343 6.589998 7.276450 38 H 6.770049 10.806071 12.691774 7.998588 8.785125 39 H 7.118074 9.748716 9.769030 5.809874 7.443307 40 H 4.919146 7.364782 7.974894 3.631082 5.590375 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156938 2.309378 6.129582 3.357636 2.073868 45 H 3.483357 3.833424 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608508 5.161662 47 H 3.466505 4.391131 6.573763 3.933046 5.952801 48 H 4.608316 3.474439 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401530 0.000000 9 N 9.149603 11.217065 7.629068 0.000000 10 C 1.320578 1.357134 5.698274 9.902621 0.000000 11 C 2.202392 1.319530 5.646974 11.309418 2.083590 12 C 2.426119 3.598539 3.370294 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715635 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986429 8.013303 2.305159 7.757095 7.302856 18 C 5.199792 7.333548 1.377326 6.859996 6.501423 19 C 8.212902 10.341293 6.483990 1.162038 9.051954 20 C 5.586507 7.825181 2.460863 5.391117 6.800047 21 C 6.496902 8.754501 3.730216 4.829993 7.667258 22 C 7.223554 9.472724 4.874597 3.508028 8.282048 23 C 7.153947 9.352105 5.086559 2.591445 8.114432 24 C 6.333349 8.483473 4.247802 3.510765 7.293824 25 C 5.497781 7.681064 2.867048 4.833027 6.595677 26 C 4.046130 4.374286 4.428893 11.355114 4.672013 27 C 4.424976 4.466751 5.189292 11.529597 4.794666 28 C 5.516541 5.054142 6.538650 12.845460 5.653724 29 C 6.208659 5.531390 7.209826 13.931131 6.336013 30 C 5.945529 5.452621 6.688143 13.797031 6.243182 31 C 4.932887 4.895911 5.361836 12.574544 5.461995 32 H 2.099364 2.149293 6.311783 9.590224 1.081614 33 H 3.231099 2.147082 6.148218 12.258987 3.143907 34 H 3.201824 4.964692 1.937980 8.169617 4.325850 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903583 3.348550 7.711437 8.154748 37 H 6.862260 9.081645 4.070841 5.633877 8.060648 38 H 8.054086 10.286629 5.833979 3.487585 9.081649 39 H 6.598411 8.626200 4.888258 3.493139 7.434466 40 H 5.089168 7.160103 2.518053 5.648465 6.162285 41 H 4.207383 4.510715 4.934044 10.724499 4.581889 42 H 7.157958 6.259525 8.283498 14.934048 7.164465 43 H 6.741336 6.134127 7.447121 14.706841 7.016202 44 H 3.253881 3.964114 4.089459 10.979833 4.115340 45 H 2.503605 4.182481 2.757608 9.222773 3.736341 46 H 5.620920 6.929863 2.987800 9.629767 6.638845 47 H 6.624317 7.908857 3.466988 10.530741 7.727013 48 H 6.082191 6.931859 4.177762 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654102 4.379653 4.269154 3.668531 4.344413 19 C 10.347418 8.967275 8.931531 8.917521 9.256030 20 C 7.363528 5.360688 5.283152 4.931260 5.474572 21 C 8.356890 6.405044 6.528729 6.143630 6.764494 22 C 9.233418 7.485470 7.595819 7.341336 7.878814 23 C 9.229293 7.676555 7.630752 7.540171 7.927118 24 C 8.337932 6.830250 6.598506 6.595054 6.865484 25 C 7.362408 5.630375 5.342177 5.233174 5.556337 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098810 30 C 4.377424 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568696 4.865852 5.897356 34 H 4.335534 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121792 5.739945 5.873587 4.948500 5.670584 37 H 8.604395 6.557629 6.819660 6.309629 7.042765 38 H 10.074194 8.348344 8.558686 8.273509 8.858486 39 H 8.582903 7.287348 6.940344 7.071509 7.207833 40 H 6.806460 5.139066 4.622441 4.606707 4.783143 41 H 3.970074 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063914 43 H 5.035320 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960238 12.736001 9.093681 31 C 4.524968 6.847028 6.606919 11.493037 7.764080 32 H 6.734756 7.891971 7.002997 8.833025 7.088811 33 H 5.726393 7.627611 7.211635 11.268001 8.068059 34 H 2.449424 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143027 5.010751 9.886220 6.130934 45 H 2.546515 3.913568 3.528526 8.130971 4.476562 46 H 2.764271 4.797622 4.187033 8.566518 5.081475 47 H 2.690366 4.481634 4.391712 9.422112 5.575194 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037085 7.928973 6.716755 27 C 8.706954 9.616772 9.374743 8.153604 7.066756 28 C 10.089816 11.000322 10.734775 9.492232 8.429257 29 C 10.846842 11.857045 11.718214 10.530606 9.386340 30 C 10.325539 11.435315 11.459012 10.365926 9.133224 31 C 8.970773 10.103976 10.188216 9.146913 7.882892 32 H 7.861694 8.307909 8.037747 7.274551 6.769178 33 H 9.091111 10.051058 10.100855 9.189835 8.135198 34 H 5.119826 6.011384 5.855897 4.737731 3.548386 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929317 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683342 7.410339 6.424793 42 H 11.924517 12.923856 12.756460 11.548453 10.425890 43 H 11.052976 12.214994 12.322073 11.275179 10.009879 44 H 7.096873 8.254966 8.566857 7.787648 6.550969 45 H 5.418797 6.521234 6.821033 6.100093 4.907620 46 H 6.437411 7.422768 7.300722 6.143305 4.914375 47 H 6.772025 7.925769 8.079172 7.113918 5.803917 48 H 7.827755 8.929297 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636816 6.471280 7.242283 7.251116 33 H 3.123098 3.608471 4.018145 4.037123 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338190 9.148769 10.518080 11.161015 10.515368 38 H 10.058902 10.640918 12.026481 12.853662 12.385888 39 H 8.153799 8.194039 9.479216 10.610469 10.587428 40 H 5.895914 6.129895 7.470275 8.476696 8.315520 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443674 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956618 4.914224 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844006 8.692567 8.555322 5.240098 5.202169 37 H 9.137873 8.320802 9.275949 5.648726 6.813211 38 H 11.038845 9.063666 10.896937 7.035370 8.940036 39 H 9.445038 7.327772 9.457060 5.023228 8.080634 40 H 7.124023 6.406649 7.537729 2.760460 5.623171 41 H 3.368442 5.282098 4.153951 3.166231 4.518356 42 H 3.389593 8.028346 4.804117 6.929047 6.056313 43 H 2.135144 8.044039 4.123778 6.554277 4.566895 44 H 2.794774 5.150979 2.700694 3.634143 2.571260 45 H 4.099359 4.583053 3.797436 2.546995 3.019467 46 H 4.247884 7.381621 6.215935 2.660788 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068105 7.874335 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308850 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814396 10.102526 7.348754 5.443084 42 H 11.085499 12.244313 13.925665 11.587168 9.496212 43 H 9.711951 11.159200 13.134135 11.549266 9.234244 44 H 6.034592 7.108913 9.064589 8.301781 6.104171 45 H 4.819504 5.519770 7.341646 6.672075 4.591745 46 H 5.809219 6.874060 8.448862 6.369914 4.033742 47 H 5.372335 6.959533 8.856129 7.532495 5.145961 48 H 6.701109 8.107868 9.919503 8.081779 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400044 6.061609 4.762853 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550421 5.136696 4.551162 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153467158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000004 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2866 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000095 -0.000001013 -0.000000742 2 9 -0.000000025 -0.000000160 -0.000000117 3 9 0.000000904 0.000001371 0.000000555 4 8 0.000000249 0.000000345 0.000000101 5 7 -0.000000661 0.000000199 0.000000428 6 7 -0.000000685 0.000000333 0.000000871 7 7 -0.000000846 0.000000588 0.000001144 8 7 0.000000112 -0.000000385 -0.000000355 9 7 -0.000000239 -0.000000195 0.000000041 10 6 -0.000000767 0.000000789 0.000000938 11 6 -0.000000590 0.000000623 0.000000925 12 6 -0.000000411 -0.000000100 0.000000166 13 6 0.000000073 0.000000099 0.000000034 14 6 0.000000274 -0.000000251 -0.000000380 15 6 0.000000741 -0.000000096 -0.000000566 16 6 0.000000048 -0.000000461 -0.000000506 17 6 -0.000000229 -0.000001015 -0.000000724 18 6 -0.000000138 -0.000000670 -0.000000403 19 6 -0.000000292 -0.000000231 -0.000000115 20 6 -0.000000139 -0.000000559 -0.000000363 21 6 -0.000000418 -0.000000821 -0.000000442 22 6 -0.000000414 -0.000000743 -0.000000330 23 6 -0.000000180 -0.000000379 -0.000000137 24 6 0.000000053 -0.000000091 -0.000000094 25 6 0.000000089 -0.000000187 -0.000000201 26 6 0.000000264 0.000000367 0.000000125 27 6 0.000000535 0.000000757 0.000000275 28 6 0.000000655 0.000001010 0.000000370 29 6 0.000000609 0.000000839 0.000000326 30 6 0.000000391 0.000000442 0.000000129 31 6 0.000000199 0.000000229 0.000000023 32 1 -0.000000986 0.000000769 0.000001251 33 1 -0.000000598 0.000000435 0.000000772 34 1 0.000000143 0.000000154 0.000000077 35 1 0.000000164 -0.000000418 -0.000000447 36 1 -0.000000335 -0.000001302 -0.000000865 37 1 -0.000000580 -0.000001113 -0.000000550 38 1 -0.000000638 -0.000000938 -0.000000374 39 1 0.000000229 0.000000196 0.000000018 40 1 0.000000283 0.000000023 -0.000000170 41 1 0.000000585 0.000000874 0.000000364 42 1 0.000000737 0.000001033 0.000000395 43 1 0.000000306 0.000000319 0.000000076 44 1 -0.000000502 -0.000000213 0.000000148 45 1 -0.000000530 -0.000000256 0.000000165 46 1 0.000000882 0.000000083 -0.000000478 47 1 0.000000875 -0.000000344 -0.000000843 48 1 0.000000896 0.000000065 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 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 54 DE= 7.23D-11 DEPred=-6.65D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00255 0.00317 0.00368 0.00775 Eigenvalues --- 0.00926 0.00995 0.01367 0.01496 0.01638 Eigenvalues --- 0.01804 0.01884 0.02034 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02185 0.02193 Eigenvalues --- 0.02202 0.02212 0.02219 0.02234 0.02239 Eigenvalues --- 0.02249 0.02260 0.02270 0.02273 0.02380 Eigenvalues --- 0.02405 0.02491 0.02567 0.03171 0.04454 Eigenvalues --- 0.04746 0.04876 0.05149 0.05401 0.05565 Eigenvalues --- 0.05622 0.05955 0.06502 0.06871 0.07238 Eigenvalues --- 0.07596 0.08346 0.08940 0.09616 0.12709 Eigenvalues --- 0.14759 0.15319 0.15858 0.15891 0.15930 Eigenvalues --- 0.15991 0.15999 0.16002 0.16006 0.16007 Eigenvalues --- 0.16015 0.16102 0.16122 0.16778 0.18562 Eigenvalues --- 0.19285 0.19674 0.21017 0.21860 0.21927 Eigenvalues --- 0.22178 0.22880 0.22945 0.23512 0.23705 Eigenvalues --- 0.23937 0.24403 0.24588 0.24884 0.24965 Eigenvalues --- 0.25026 0.25138 0.25318 0.25851 0.26790 Eigenvalues --- 0.28093 0.29243 0.30219 0.30553 0.31127 Eigenvalues --- 0.33027 0.33736 0.33932 0.34446 0.34514 Eigenvalues --- 0.34597 0.34703 0.34806 0.35121 0.35335 Eigenvalues --- 0.35420 0.35468 0.35482 0.35500 0.35507 Eigenvalues --- 0.35746 0.35954 0.36029 0.36278 0.36605 Eigenvalues --- 0.39216 0.39778 0.41347 0.41940 0.42415 Eigenvalues --- 0.43071 0.44438 0.45280 0.45585 0.46741 Eigenvalues --- 0.46928 0.47087 0.47450 0.47806 0.47885 Eigenvalues --- 0.48145 0.48880 0.50092 0.50497 0.52402 Eigenvalues --- 0.52921 0.53958 0.54491 0.56204 0.59442 Eigenvalues --- 0.63445 0.66745 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.22427181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34462809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 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-0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10462 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 0.00000 0.00000 0.00001 0.00001 -1.58239 D15 2.55480 -0.00000 0.00000 0.00001 0.00001 2.55481 D16 0.51289 0.00000 0.00000 0.00001 0.00001 0.51290 D17 1.51314 0.00000 0.00000 0.00001 0.00001 1.51315 D18 -0.63285 0.00000 0.00000 0.00001 0.00001 -0.63283 D19 -2.67476 0.00000 0.00000 0.00001 0.00001 -2.67474 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D25 3.13715 -0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00001 0.00001 0.90269 D31 3.02132 0.00000 0.00000 0.00001 0.00001 3.02132 D32 -1.14871 0.00000 0.00000 0.00001 0.00001 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00000 3.03513 D34 -1.12943 0.00000 0.00000 0.00000 0.00000 -1.12943 D35 0.98372 0.00000 0.00000 0.00000 0.00000 0.98373 D36 -1.15919 0.00000 0.00000 0.00000 0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 0.00000 0.00000 0.95944 D38 3.07259 0.00000 0.00000 0.00000 0.00000 3.07260 D39 -1.04401 -0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12475 0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03006 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 -0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 -0.00000 -0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 -0.00000 -0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09079 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08245 D61 -1.10456 -0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00001 -0.00001 2.35965 D64 -0.80822 -0.00000 0.00000 -0.00001 -0.00001 -0.80823 D65 -1.77583 -0.00000 0.00000 -0.00001 -0.00001 -1.77584 D66 1.33947 -0.00000 0.00000 -0.00001 -0.00001 1.33946 D67 0.29889 -0.00000 0.00000 -0.00001 -0.00001 0.29888 D68 -2.86900 0.00000 0.00000 -0.00001 -0.00001 -2.86900 D69 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D71 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87361 -0.00000 0.00000 -0.00002 -0.00002 2.87359 D74 -0.27036 -0.00000 0.00000 -0.00002 -0.00002 -0.27038 D75 -0.28525 -0.00000 0.00000 -0.00002 -0.00002 -0.28528 D76 2.85396 -0.00000 0.00000 -0.00002 -0.00002 2.85394 D77 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.637146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017049 10.803554 2.800266 3 9 0 2.367693 9.393055 -0.053796 4 8 0 1.083268 8.432203 4.456984 5 7 0 1.115165 11.191257 5.098502 6 7 0 2.098572 10.919097 5.979700 7 7 0 2.727739 12.578504 4.577373 8 7 0 -0.485000 7.382051 6.489157 9 7 0 3.758842 4.215541 11.981487 10 6 0 3.039440 11.775706 5.626264 11 6 0 1.508588 12.177261 4.271054 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194240 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352991 7.109445 3.452106 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279774 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977916 4.697868 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112206 6.373165 10.060945 22 6 0 0.817166 5.799536 10.912017 23 6 0 2.015256 5.289613 10.393450 24 6 0 2.267994 5.364638 9.017972 25 6 0 1.329334 5.937586 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174579 9.305670 1.964308 28 6 0 1.282527 9.740939 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914873 10.437468 2.104076 32 1 0 3.984005 11.826404 6.150778 33 1 0 0.881805 12.566897 3.480854 34 1 0 0.929527 8.011447 5.323502 35 1 0 -2.212377 8.964069 4.134454 36 1 0 -2.732086 7.071795 8.952313 37 1 0 -1.024503 6.785557 10.479751 38 1 0 0.627239 5.750568 11.978826 39 1 0 3.196409 4.971414 8.617807 40 1 0 1.520067 5.990551 7.108871 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430108 10.843374 -0.980661 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937603 11.088645 4.821837 45 1 0 -0.264825 10.108355 6.138166 46 1 0 -0.464700 6.500483 3.634453 47 1 0 -2.240771 6.497979 3.633343 48 1 0 -1.355294 7.415903 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904224 5.598976 2.832833 0.000000 6 N 5.897991 5.201970 6.229310 3.087741 1.348211 7 N 7.617653 5.368573 5.632446 4.462128 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359415 9 N 9.344968 12.690848 13.175355 9.030896 10.150129 10 C 7.183256 5.873620 6.196075 4.046335 2.079170 11 C 6.594917 4.059606 5.214805 3.773715 1.345978 12 C 4.082263 3.014365 5.819783 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809502 5.599082 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713962 6.321447 9.527365 4.987028 5.904087 18 C 2.541439 6.340807 8.784345 4.085921 5.319628 19 C 8.185959 11.573506 12.272715 7.996031 9.149163 20 C 3.980823 7.627108 9.487872 4.765584 6.028474 21 C 4.697831 8.716320 10.843321 6.088774 7.024692 22 C 6.071533 9.943514 11.643306 6.976331 7.934508 23 C 6.761467 10.213690 11.229755 6.781305 7.979727 24 C 6.292357 9.306087 9.926483 5.622823 7.116232 25 C 4.977433 7.985141 8.984970 4.484024 6.091887 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911242 2.342795 3.606130 4.791650 4.725790 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961159 6.948726 6.857870 4.775333 3.121048 33 H 6.793453 3.460626 4.977438 4.253129 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051084 6.828115 37 H 4.422073 8.723757 11.369329 6.589982 7.276415 38 H 6.770050 10.806058 12.691765 7.998577 8.785103 39 H 7.118072 9.748732 9.769052 5.809895 7.443355 40 H 4.919143 7.364799 7.974917 3.631110 5.590427 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127523 43 H 7.349187 2.553719 4.506499 5.761040 5.458652 44 H 4.156919 2.309378 6.129584 3.357636 2.073868 45 H 3.483346 3.833427 6.766254 2.730057 2.039105 46 H 4.209361 4.649954 5.476550 2.608507 5.161664 47 H 3.466517 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474444 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401542 0.000000 9 N 9.149623 11.217095 7.629068 0.000000 10 C 1.320579 1.357134 5.698286 9.902651 0.000000 11 C 2.202392 1.319530 5.646983 11.309439 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299052 4.401206 2.971502 10.015630 4.285086 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170394 10.356440 6.767156 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986430 8.013297 2.305159 7.757095 7.302856 18 C 5.199799 7.333553 1.377326 6.859996 6.501432 19 C 8.212921 10.341321 6.483990 1.162038 9.051983 20 C 5.586519 7.825194 2.460863 5.391117 6.800062 21 C 6.496891 8.754489 3.730214 4.829993 7.667249 22 C 7.223549 9.472719 4.874596 3.508029 8.282046 23 C 7.153965 9.352129 5.086559 2.591445 8.114457 24 C 6.333389 8.483522 4.247804 3.510765 7.293874 25 C 5.497820 7.681109 2.867050 4.833027 6.595725 26 C 4.046120 4.374284 4.428894 11.355117 4.672004 27 C 4.424961 4.466751 5.189293 11.529601 4.794653 28 C 5.516525 5.054138 6.538652 12.845465 5.653707 29 C 6.208644 5.531381 7.209827 13.931135 6.335996 30 C 5.945517 5.452609 6.688143 13.797034 6.243167 31 C 4.932877 4.895902 5.361837 12.574547 5.461984 32 H 2.099364 2.149293 6.311797 9.590261 1.081614 33 H 3.231099 2.147082 6.148224 12.259006 3.143907 34 H 3.201826 4.964704 1.937983 8.169620 4.325857 35 H 5.080487 6.137187 3.321331 10.944401 6.141040 36 H 6.853715 8.903574 3.348550 7.711435 8.154746 37 H 6.862231 9.081609 4.070836 5.633878 8.060618 38 H 8.054069 10.286609 5.833977 3.487586 9.081633 39 H 6.598468 8.626273 4.888261 3.493139 7.434538 40 H 5.089230 7.160173 2.518058 5.648465 6.162356 41 H 4.207367 4.510721 4.934047 10.724504 4.581879 42 H 7.157941 6.259515 8.283499 14.934052 7.164447 43 H 6.741325 6.134113 7.447121 14.706843 7.016187 44 H 3.253883 3.964111 4.089456 10.979834 4.115340 45 H 2.503609 4.182481 2.757609 9.222774 3.736344 46 H 5.620916 6.929871 2.987794 9.629758 6.638846 47 H 6.624316 7.908860 3.466985 10.530735 7.727014 48 H 6.082184 6.931859 4.177758 11.319913 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201067 4.781587 4.814262 3.912139 4.671088 18 C 6.654102 4.379648 4.269152 3.668531 4.344413 19 C 10.347437 8.967278 8.931533 8.917520 9.256025 20 C 7.363535 5.360686 5.283152 4.931260 5.474570 21 C 8.356874 6.405026 6.528720 6.143627 6.764496 22 C 9.233409 7.485456 7.595812 7.341334 7.878814 23 C 9.229309 7.676556 7.630753 7.540171 7.927113 24 C 8.337971 6.830267 6.598517 6.595056 6.865475 25 C 7.362445 5.630393 5.342189 5.233176 5.556328 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659183 29 C 4.692151 5.078043 4.349579 5.121794 5.098814 30 C 4.377420 4.391278 3.848008 4.420006 4.640090 31 C 3.687253 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568706 4.865855 5.897366 34 H 4.335547 2.645419 1.922152 2.490588 3.086360 35 H 4.918216 2.741261 2.168083 1.093866 2.154941 36 H 8.121778 5.739933 5.873583 4.948500 5.670590 37 H 8.604356 6.557596 6.819641 6.309623 7.042769 38 H 10.074171 8.348321 8.558674 8.273505 8.858488 39 H 8.582962 7.287376 6.940362 7.071512 7.207821 40 H 6.806521 5.139100 4.622464 4.606712 4.783128 41 H 3.970087 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063918 43 H 5.035312 5.072337 4.697070 5.094413 5.353374 44 H 2.733550 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043587 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209149 7.960237 12.736004 9.093681 31 C 4.524967 6.847024 6.606917 11.493039 7.764079 32 H 6.734762 7.891975 7.003009 8.833059 7.088830 33 H 5.726391 7.627596 7.211633 11.268018 8.068063 34 H 2.449425 4.198628 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659813 13.627684 9.867903 44 H 3.387553 5.143010 5.010742 9.886220 6.130928 45 H 2.546513 3.913556 3.528520 8.130971 4.476558 46 H 2.764270 4.797625 4.187031 8.566510 5.081470 47 H 2.690368 4.481643 4.391714 9.422107 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037087 7.928984 6.716767 27 C 8.706947 9.616767 9.374747 8.153617 7.066769 28 C 10.089809 11.000317 10.734778 9.492244 8.429269 29 C 10.846834 11.857039 11.718217 10.530618 9.386352 30 C 10.325530 11.435308 11.459014 10.365937 9.133235 31 C 8.970763 10.103969 10.188218 9.146923 7.882902 32 H 7.861690 8.307912 8.037778 7.274608 6.769230 33 H 9.091093 10.051046 10.100868 9.189871 8.135231 34 H 5.119818 6.011379 5.855899 4.737742 3.548400 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929321 4.249267 5.271650 5.283890 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683346 7.410352 6.424807 42 H 11.924510 12.923850 12.756463 11.548464 10.425902 43 H 11.052966 12.214987 12.322074 11.275189 10.009889 44 H 7.096851 8.254949 8.566856 7.787661 6.550982 45 H 5.418776 6.521218 6.821032 6.100107 4.907636 46 H 6.437411 7.422766 7.300714 6.143292 4.914362 47 H 6.772033 7.925774 8.079168 7.113905 5.803905 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636799 6.471257 7.242261 7.251098 33 H 3.123111 3.608494 4.018168 4.037137 3.598057 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338173 9.148754 10.518064 11.160999 10.515351 38 H 10.058890 10.640907 12.026471 12.853651 12.385877 39 H 8.153818 8.194060 9.479237 10.610488 10.587446 40 H 5.895936 6.129918 7.470297 8.476717 8.315539 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320661 3.653175 4.737598 5.443681 5.226047 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663568 3.188117 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504148 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956624 4.914239 0.000000 35 H 2.824332 7.117140 4.793905 3.491831 0.000000 36 H 7.844001 8.692570 8.555303 5.240097 5.202169 37 H 9.137855 8.320775 9.275907 5.648712 6.813205 38 H 11.038833 9.063654 10.896911 7.035360 8.940033 39 H 9.445056 7.327853 9.457116 5.023246 8.080638 40 H 7.124042 6.406724 7.537785 2.760489 5.623176 41 H 3.368442 5.282082 4.153978 3.166231 4.518356 42 H 3.389593 8.028321 4.804131 6.929047 6.056312 43 H 2.135144 8.044022 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700686 3.634143 2.571259 45 H 4.099361 4.583056 3.797432 2.546994 3.019473 46 H 4.247889 7.381619 6.215951 2.660784 3.061639 47 H 4.429022 8.571897 6.826821 3.898462 2.516648 48 H 3.068110 7.874327 5.718278 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814382 10.102516 7.348777 5.443109 42 H 11.085497 12.244297 13.925654 11.587188 9.496232 43 H 9.711946 11.159182 13.134122 11.549283 9.234261 44 H 6.034574 7.108876 9.064563 8.301805 6.104198 45 H 4.819491 5.519734 7.341621 6.672101 4.591778 46 H 5.809223 6.874064 8.448862 6.369897 4.033722 47 H 5.372345 6.959548 8.856138 7.532477 5.145938 48 H 6.701115 8.107870 9.919503 8.081767 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492225 6.400052 6.061615 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917823 4.818020 48 H 3.550420 5.136700 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152075914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000075 -0.000000972 -0.000000776 2 9 -0.000000011 -0.000000163 -0.000000109 3 9 0.000000857 0.000001379 0.000000573 4 8 0.000000183 0.000000420 0.000000127 5 7 -0.000000392 0.000000349 0.000000845 6 7 -0.000000810 0.000000350 0.000000524 7 7 -0.000000849 0.000000967 0.000001043 8 7 0.000000069 -0.000000363 -0.000000256 9 7 -0.000000265 -0.000000183 0.000000026 10 6 -0.000000925 0.000000414 0.000001275 11 6 -0.000000729 0.000000244 0.000000595 12 6 -0.000000388 0.000000144 0.000000288 13 6 0.000000200 -0.000000017 0.000000006 14 6 0.000000254 -0.000000261 -0.000000374 15 6 0.000000747 -0.000000089 -0.000000583 16 6 -0.000000006 -0.000000520 -0.000000415 17 6 -0.000000170 -0.000001101 -0.000000686 18 6 -0.000000005 -0.000000618 -0.000000571 19 6 -0.000000218 -0.000000266 -0.000000058 20 6 -0.000000137 -0.000000550 -0.000000458 21 6 -0.000000392 -0.000000860 -0.000000398 22 6 -0.000000533 -0.000000710 -0.000000314 23 6 -0.000000160 -0.000000377 -0.000000210 24 6 0.000000061 -0.000000063 -0.000000125 25 6 0.000000039 -0.000000139 -0.000000198 26 6 0.000000267 0.000000367 0.000000099 27 6 0.000000472 0.000000764 0.000000328 28 6 0.000000784 0.000000944 0.000000332 29 6 0.000000589 0.000000855 0.000000320 30 6 0.000000332 0.000000472 0.000000158 31 6 0.000000242 0.000000168 0.000000062 32 1 -0.000000901 0.000000821 0.000001280 33 1 -0.000000563 0.000000444 0.000000741 34 1 0.000000141 0.000000159 0.000000044 35 1 0.000000182 -0.000000409 -0.000000446 36 1 -0.000000411 -0.000001304 -0.000000837 37 1 -0.000000609 -0.000001157 -0.000000539 38 1 -0.000000656 -0.000000976 -0.000000373 39 1 0.000000243 0.000000236 0.000000020 40 1 0.000000318 0.000000037 -0.000000120 41 1 0.000000556 0.000000882 0.000000358 42 1 0.000000741 0.000001041 0.000000364 43 1 0.000000307 0.000000327 0.000000059 44 1 -0.000000510 -0.000000231 0.000000185 45 1 -0.000000504 -0.000000274 0.000000040 46 1 0.000000867 0.000000103 -0.000000477 47 1 0.000000881 -0.000000351 -0.000000846 48 1 0.000000887 0.000000063 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 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 55 DE= -3.77D-11 DEPred=-5.64D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00315 0.00364 0.00770 Eigenvalues --- 0.00930 0.01018 0.01322 0.01535 0.01638 Eigenvalues --- 0.01804 0.01884 0.02034 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02184 0.02192 Eigenvalues --- 0.02205 0.02213 0.02219 0.02234 0.02241 Eigenvalues --- 0.02248 0.02259 0.02267 0.02274 0.02356 Eigenvalues --- 0.02401 0.02489 0.02572 0.03158 0.04397 Eigenvalues --- 0.04732 0.04855 0.05176 0.05429 0.05569 Eigenvalues --- 0.05622 0.06000 0.06510 0.06892 0.07399 Eigenvalues --- 0.07721 0.08353 0.08935 0.09606 0.12721 Eigenvalues --- 0.14908 0.15387 0.15827 0.15895 0.15931 Eigenvalues --- 0.15993 0.15999 0.16001 0.16007 0.16007 Eigenvalues --- 0.16015 0.16103 0.16125 0.16754 0.18691 Eigenvalues --- 0.19261 0.19745 0.20905 0.21613 0.21953 Eigenvalues --- 0.22224 0.22909 0.22949 0.23490 0.23712 Eigenvalues --- 0.23937 0.24391 0.24630 0.24908 0.24961 Eigenvalues --- 0.25034 0.25142 0.25334 0.25855 0.26711 Eigenvalues --- 0.28097 0.29257 0.30332 0.30580 0.31291 Eigenvalues --- 0.33049 0.33688 0.33853 0.34449 0.34514 Eigenvalues --- 0.34589 0.34700 0.34805 0.35162 0.35333 Eigenvalues --- 0.35420 0.35468 0.35482 0.35498 0.35508 Eigenvalues --- 0.35757 0.35950 0.36035 0.36232 0.36554 Eigenvalues --- 0.39199 0.39772 0.41331 0.41944 0.42380 Eigenvalues --- 0.43090 0.44399 0.45123 0.45587 0.46760 Eigenvalues --- 0.46940 0.47094 0.47600 0.47908 0.47947 Eigenvalues --- 0.48153 0.48891 0.50143 0.50799 0.52106 Eigenvalues --- 0.53050 0.53970 0.54481 0.56296 0.59561 Eigenvalues --- 0.63489 0.66572 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.86440286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13196143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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-0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.316987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961955 7.973190 6.686262 2 9 0 -2.017046 10.803570 2.800272 3 9 0 2.367662 9.393020 -0.053816 4 8 0 1.083262 8.432207 4.456984 5 7 0 1.115187 11.191248 5.098503 6 7 0 2.098565 10.919097 5.979736 7 7 0 2.727799 12.578454 4.577380 8 7 0 -0.485001 7.382071 6.489163 9 7 0 3.758859 4.215578 11.981490 10 6 0 3.039456 11.775680 5.626303 11 6 0 1.508651 12.177220 4.271035 12 6 0 -0.112507 10.433364 5.107229 13 6 0 -0.056902 9.194247 4.173445 14 6 0 -1.349258 8.335528 4.372096 15 6 0 -1.353016 7.109465 3.452108 16 6 0 -1.469540 7.890091 5.802526 17 6 0 -2.182042 7.279746 8.045872 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977930 4.697898 11.268855 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112239 6.373099 10.060936 22 6 0 0.817137 5.799477 10.912008 23 6 0 2.015265 5.289634 10.393450 24 6 0 2.268036 5.364729 9.017983 25 6 0 1.329371 5.937667 8.174897 26 6 0 0.057225 9.651101 2.724515 27 6 0 1.174562 9.305655 1.964298 28 6 0 1.282505 9.740917 0.652581 29 6 0 0.310008 10.521377 0.047558 30 6 0 -0.809300 10.873657 0.794001 31 6 0 -0.914879 10.437472 2.104076 32 1 0 3.984007 11.826379 6.150843 33 1 0 0.881898 12.566841 3.480805 34 1 0 0.929520 8.011454 5.323502 35 1 0 -2.212380 8.964095 4.134467 36 1 0 -2.732102 7.071751 8.952299 37 1 0 -1.024568 6.785426 10.479736 38 1 0 0.627182 5.750453 11.978810 39 1 0 3.196481 4.971567 8.617824 40 1 0 1.520131 5.990685 7.108888 41 1 0 1.954777 8.699924 2.408045 42 1 0 0.430084 10.843353 -0.980672 43 1 0 -1.602569 11.481863 0.373420 44 1 0 -0.937584 11.088670 4.821828 45 1 0 -0.264824 10.108371 6.138160 46 1 0 -0.464726 6.500499 3.634444 47 1 0 -2.240796 6.498003 3.633354 48 1 0 -1.355329 7.415926 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899471 0.000000 3 F 8.709155 5.418592 0.000000 4 O 4.641568 4.240279 4.787500 0.000000 5 N 5.431387 3.904235 5.598992 2.832821 0.000000 6 N 5.898000 5.201980 6.229372 3.087755 1.348210 7 N 7.617685 5.368602 5.632465 4.462102 2.190074 8 N 2.554128 5.259442 7.415671 2.773443 4.359400 9 N 9.344967 12.690842 13.175353 9.030890 10.150098 10 C 7.183271 5.873642 6.196138 4.046333 2.079169 11 C 6.594961 4.059631 5.214787 3.773679 1.345979 12 C 4.082297 3.014361 5.819788 2.420187 1.442809 13 C 4.030455 2.884040 4.877269 1.400383 2.493499 14 C 2.843843 3.001300 5.875584 2.435920 3.841393 15 C 3.714089 3.809493 5.599069 2.948707 5.046146 16 C 1.736433 4.219200 7.160981 2.936183 4.251364 17 C 1.713962 6.321462 9.527365 4.987033 5.904114 18 C 2.541438 6.340811 8.784343 4.085921 5.319631 19 C 8.185958 11.573500 12.272712 7.996025 9.149134 20 C 3.980822 7.627109 9.487870 4.765582 6.028466 21 C 4.697829 8.716341 10.843341 6.088795 7.024734 22 C 6.071530 9.943530 11.643322 6.976347 7.934536 23 C 6.761467 10.213686 11.229752 6.781300 7.979703 24 C 6.292360 9.306065 9.926458 5.622795 7.116158 25 C 4.977435 7.985118 8.984944 4.483991 6.091813 26 C 5.256070 2.374136 3.622685 2.353700 3.021118 27 C 6.417413 3.623391 2.346040 2.642864 3.658173 28 C 7.585882 4.077849 1.340744 4.028139 4.679496 29 C 7.827604 3.615557 2.348916 4.940201 5.158399 30 C 6.911250 2.342795 3.606130 4.791651 4.725808 31 C 5.591032 1.354064 4.064782 3.681009 3.695395 32 H 7.961163 6.948748 6.857959 4.775341 3.121047 33 H 6.793510 3.460654 4.977367 4.253077 2.136264 34 H 4.123367 4.779629 5.735200 0.975461 3.193147 35 H 2.838206 2.280767 6.221131 3.353830 4.118529 36 H 2.449560 7.230851 10.606883 6.051090 6.828150 37 H 4.422069 8.723798 11.369366 6.590021 7.276503 38 H 6.770046 10.806086 12.691794 7.998605 8.785159 39 H 7.118075 9.748694 9.769008 5.809846 7.443241 40 H 4.919149 7.364757 7.974868 3.631044 5.590303 41 H 6.557861 4.511602 2.590679 2.242624 3.761671 42 H 8.861470 4.503951 2.591667 5.984010 6.127542 43 H 7.349197 2.553720 4.506499 5.761040 5.458669 44 H 4.156971 2.309374 6.129582 3.357636 2.073871 45 H 3.483379 3.833416 6.766260 2.730057 2.039103 46 H 4.209343 4.649942 5.476528 2.608512 5.161659 47 H 3.466482 4.391126 6.573753 3.933049 5.952800 48 H 4.608303 3.474431 4.879187 3.346282 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409635 6.401515 0.000000 9 N 9.149579 11.217024 7.629068 0.000000 10 C 1.320578 1.357135 5.698257 9.902580 0.000000 11 C 2.202393 1.319529 5.646964 11.309390 2.083591 12 C 2.426117 3.598540 3.370294 10.045088 3.464985 13 C 3.299065 4.401202 2.971499 10.015625 4.285094 14 C 4.598567 5.887865 2.477498 10.048369 5.715636 15 C 5.728490 6.915860 3.170405 10.356457 6.767163 16 C 4.683764 6.410880 1.303408 8.889195 5.954822 17 C 5.986434 8.013319 2.305160 7.757095 7.302862 18 C 5.199786 7.333544 1.377325 6.859996 6.501414 19 C 8.212878 10.341255 6.483990 1.162038 9.051916 20 C 5.586495 7.825167 2.460862 5.391117 6.800028 21 C 6.496918 8.754521 3.730219 4.829992 7.667271 22 C 7.223563 9.472732 4.874599 3.508028 8.282052 23 C 7.153926 9.352073 5.086559 2.591445 8.114398 24 C 6.333298 8.483405 4.247800 3.510766 7.293756 25 C 5.497729 7.681001 2.867045 4.833027 6.595614 26 C 4.046152 4.374296 4.428892 11.355113 4.672035 27 C 4.425011 4.466761 5.189290 11.529598 4.794698 28 C 5.516579 5.054161 6.538649 12.845462 5.653764 29 C 6.208692 5.531416 7.209824 13.931131 6.336052 30 C 5.945553 5.452647 6.688140 13.797029 6.243214 31 C 4.932905 4.895931 5.361834 12.574542 5.462019 32 H 2.099364 2.149293 6.311764 9.590173 1.081614 33 H 3.231098 2.147083 6.148209 12.258962 3.143907 34 H 3.201827 4.964674 1.937978 8.169617 4.325843 35 H 5.080482 6.137192 3.321330 10.944400 6.141040 36 H 6.853724 8.903606 3.348551 7.711439 8.154758 37 H 6.862302 9.081698 4.070846 5.633876 8.060692 38 H 8.054113 10.286659 5.833982 3.487584 9.081673 39 H 6.598336 8.626099 4.888255 3.493141 7.434367 40 H 5.089087 7.160006 2.518048 5.648465 6.162189 41 H 4.207419 4.510717 4.934043 10.724501 4.581919 42 H 7.157992 6.259554 8.283496 14.934048 7.164508 43 H 6.741356 6.134157 7.447118 14.706839 7.016232 44 H 3.253875 3.964119 4.089464 10.979833 4.115338 45 H 2.503593 4.182480 2.757606 9.222773 3.736333 46 H 5.620931 6.929854 2.987810 9.629783 6.638851 47 H 6.624321 7.908856 3.466993 10.530750 7.727016 48 H 6.082206 6.931862 4.177769 11.319933 6.979256 11 12 13 14 15 11 C 0.000000 12 C 2.523571 0.000000 13 C 3.370254 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877237 3.914919 2.558623 1.532847 0.000000 16 C 5.440088 2.965335 2.519975 1.503001 2.479399 17 C 7.201102 4.781622 4.814274 3.912139 4.671075 18 C 6.654106 4.379664 4.269157 3.668531 4.344413 19 C 10.347392 8.967274 8.931528 8.917521 9.256040 20 C 7.363523 5.360695 5.283153 4.931261 5.474576 21 C 8.356917 6.405073 6.528744 6.143635 6.764493 22 C 9.233435 7.485492 7.595830 7.341339 7.878815 23 C 9.229273 7.676555 7.630750 7.540172 7.927126 24 C 8.337878 6.830229 6.598492 6.595053 6.865499 25 C 7.362357 5.630354 5.342161 5.233172 5.556352 26 C 3.298430 2.513577 1.523528 2.534453 2.996345 27 C 3.698450 3.578588 2.531649 3.620540 3.664080 28 C 4.368058 4.719050 3.806487 4.768238 4.659170 29 C 4.692155 5.078044 4.349579 5.121790 5.098799 30 C 4.377436 4.391278 3.848008 4.420002 4.640076 31 C 3.687266 3.108496 2.562034 3.122622 3.617290 32 H 3.127963 4.450960 5.212213 6.617681 7.616840 33 H 1.081243 2.861087 3.568681 4.865847 5.897339 34 H 4.335515 2.645419 1.922150 2.490588 3.086368 35 H 4.918221 2.741256 2.168081 1.093866 2.154941 36 H 8.121824 5.739972 5.873596 4.948499 5.670573 37 H 8.604454 6.557678 6.819686 6.309636 7.042757 38 H 10.074231 8.348378 8.558704 8.273513 8.858484 39 H 8.582819 7.287311 6.940319 7.071505 7.207853 40 H 6.806376 5.139021 4.622409 4.606703 4.783166 41 H 3.970056 3.816290 2.721735 3.860950 3.815904 42 H 5.524757 6.125768 5.433381 6.173117 6.063902 43 H 5.035337 5.072336 4.697070 5.094409 5.353360 44 H 2.733565 1.091619 2.187428 2.819845 4.228804 45 H 3.303257 1.091623 2.176916 2.727261 4.170429 46 H 6.043561 4.214331 2.777251 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861837 4.238082 2.825265 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716787 1.401857 22 C 5.975480 4.404657 3.772650 2.451498 2.423131 23 C 6.323198 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941203 3.761913 2.452557 2.423086 25 C 4.156200 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241352 5.754904 10.299052 6.765071 27 C 4.871046 7.235789 6.555914 10.538422 7.375725 28 C 6.125459 8.527673 7.908388 11.874838 8.755640 29 C 6.573440 8.982846 8.551299 12.920844 9.549411 30 C 5.867104 8.209157 7.960239 12.735999 9.093681 31 C 4.524968 6.847034 6.606920 11.493034 7.764080 32 H 6.734750 7.891969 7.002981 8.832976 7.088785 33 H 5.726398 7.627643 7.211643 11.267978 8.068057 34 H 2.449424 4.198632 3.183607 7.107943 3.791404 35 H 2.118424 4.258761 4.329378 9.799961 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826446 2.740035 2.728142 4.582627 2.161684 38 H 6.864457 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674065 3.406856 40 H 3.775242 4.030595 2.683483 4.593669 2.150349 41 H 4.889200 7.135494 6.279334 9.776349 6.912613 42 H 7.638201 10.049926 9.628216 13.939478 10.620298 43 H 6.511046 8.766989 8.659815 13.627680 9.867904 44 H 3.387573 5.143058 5.010767 9.886221 6.130945 45 H 2.546519 3.913593 3.528538 8.130971 4.476570 46 H 2.764272 4.797614 4.187034 8.566532 5.081482 47 H 2.690363 4.481617 4.391707 9.422120 5.575194 48 H 3.434141 5.704542 5.400857 10.235464 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037231 9.080061 9.037084 7.928960 6.716741 27 C 8.706968 9.616785 9.374744 8.153592 7.066743 28 C 10.089830 11.000334 10.734775 9.492220 8.429244 29 C 10.846854 11.857056 11.718213 10.530594 9.386327 30 C 10.325551 11.435325 11.459010 10.365914 9.133211 31 C 8.970785 10.103986 10.188214 9.146900 7.882878 32 H 7.861700 8.307905 8.037704 7.274473 6.769107 33 H 9.091143 10.051078 10.100838 9.189784 8.135150 34 H 5.119839 6.011394 5.855896 4.737717 3.548369 35 H 6.800507 8.070182 8.399376 7.541770 6.166712 36 H 2.929313 4.249263 5.271656 5.283902 4.287897 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407004 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143787 1.084240 41 H 8.261562 9.056721 8.683342 7.410326 6.424778 42 H 11.924530 12.923867 12.756460 11.548441 10.425878 43 H 11.052987 12.215004 12.322071 11.275167 10.009867 44 H 7.096905 8.254992 8.566861 7.787632 6.550953 45 H 5.418829 6.521259 6.821035 6.100073 4.907598 46 H 6.437413 7.422772 7.300734 6.143326 4.914395 47 H 6.772014 7.925761 8.079178 7.113937 5.803937 48 H 7.827756 8.929301 8.928953 7.816112 6.534938 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380401 2.724064 2.395131 1.384811 32 H 5.647227 5.636860 6.471333 7.242333 7.251154 33 H 3.123075 3.608431 4.018107 4.037098 3.598046 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037038 4.994117 5.048801 4.095580 36 H 7.295113 8.311709 9.598272 10.022413 9.203775 37 H 8.338215 9.148793 10.518103 11.161038 10.515391 38 H 10.058920 10.640937 12.026501 12.853680 12.385906 39 H 8.153776 8.194016 9.479193 10.610446 10.587406 40 H 5.895885 6.129866 7.470248 8.476671 8.315496 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164872 1.084472 44 H 2.730379 3.975648 4.912011 4.967088 4.035602 45 H 3.459159 4.487462 5.711465 6.131594 5.426063 46 H 3.320647 3.653157 4.737577 5.443659 5.226028 47 H 4.006109 4.725815 5.640492 5.962556 5.409016 48 H 2.663562 3.188112 3.927900 4.238655 3.852734 31 32 33 34 35 31 C 0.000000 32 H 6.504189 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433066 4.956615 4.914199 0.000000 35 H 2.824329 7.117138 4.793913 3.491829 0.000000 36 H 7.844012 8.692569 8.555363 5.240103 5.202171 37 H 9.137897 8.320838 9.276013 5.648748 6.813218 38 H 11.038862 9.063682 10.896977 7.035386 8.940041 39 H 9.445015 7.327662 9.456979 5.023204 8.080628 40 H 7.123997 6.406548 7.537649 2.760422 5.623165 41 H 3.368441 5.282142 4.153905 3.166233 4.518354 42 H 3.389592 8.028401 4.804094 6.929048 6.056309 43 H 2.135144 8.044075 4.123784 6.554276 4.566892 44 H 2.794772 5.150975 2.700712 3.634145 2.571262 45 H 4.099356 4.583042 3.797444 2.546996 3.019459 46 H 4.247873 7.381632 6.215907 2.660794 3.061638 47 H 4.429013 8.571902 6.826806 3.898466 2.516651 48 H 3.068095 7.874355 5.718247 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308835 0.000000 38 H 4.710668 2.458998 0.000000 39 H 6.298471 4.957222 4.301649 0.000000 40 H 4.759028 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814420 10.102545 7.348730 5.443052 42 H 11.085500 12.244336 13.925683 11.587146 9.496188 43 H 9.711956 11.159222 13.134151 11.549244 9.234220 44 H 6.034627 7.108966 9.064626 8.301748 6.104134 45 H 4.819533 5.519824 7.341683 6.672040 4.591700 46 H 5.809209 6.874055 8.448862 6.369941 4.033774 47 H 5.372313 6.959510 8.856115 7.532525 5.145996 48 H 6.701098 8.107864 9.919504 8.081799 5.695887 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966549 4.514991 0.000000 45 H 4.563344 7.190332 6.075218 1.773788 0.000000 46 H 3.492208 6.400029 6.061597 4.762855 4.396055 47 H 4.894146 6.877856 5.989437 4.917830 4.818016 48 H 3.550420 5.136684 4.551149 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310894 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150877263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000032 -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2122 320. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000686 -0.000001114 -0.000000677 2 9 0.000000025 -0.000000173 -0.000000318 3 9 0.000001252 0.000001270 0.000000311 4 8 0.000000888 0.000000244 -0.000000786 5 7 -0.000001147 0.000000791 -0.000000112 6 7 -0.000000283 0.000000409 0.000001050 7 7 -0.000000539 0.000000642 0.000000978 8 7 -0.000000620 -0.000000109 -0.000000811 9 7 -0.000000354 -0.000000112 -0.000000113 10 6 -0.000000620 0.000000666 0.000001114 11 6 -0.000001238 -0.000000018 0.000001454 12 6 -0.000000053 -0.000000988 -0.000000231 13 6 -0.000000746 0.000001426 0.000000044 14 6 0.000000333 -0.000000431 -0.000000635 15 6 0.000000789 -0.000000251 -0.000000311 16 6 0.000001125 -0.000000646 -0.000000301 17 6 -0.000000163 -0.000000610 -0.000001084 18 6 -0.000000033 -0.000001087 0.000000096 19 6 0.000000029 -0.000000460 0.000000237 20 6 -0.000000124 -0.000000542 -0.000000217 21 6 -0.000000476 -0.000000767 -0.000001011 22 6 0.000000070 -0.000000928 -0.000000434 23 6 -0.000000587 -0.000000189 0.000000015 24 6 -0.000000156 -0.000000029 -0.000000205 25 6 0.000000073 -0.000000182 -0.000000107 26 6 0.000000656 0.000000004 0.000000235 27 6 0.000000560 0.000000718 0.000000423 28 6 -0.000000019 0.000001279 0.000000791 29 6 0.000000958 0.000000678 0.000000093 30 6 0.000000342 0.000000412 0.000000252 31 6 -0.000000092 0.000000633 0.000000074 32 1 -0.000000885 0.000000825 0.000001254 33 1 -0.000000593 0.000000551 0.000000813 34 1 -0.000000017 -0.000000154 0.000000868 35 1 0.000000070 -0.000000426 -0.000000379 36 1 -0.000000184 -0.000001335 -0.000000804 37 1 -0.000000569 -0.000001068 -0.000000533 38 1 -0.000000565 -0.000000942 -0.000000374 39 1 0.000000230 0.000000174 0.000000122 40 1 0.000000210 0.000000035 -0.000000160 41 1 0.000000640 0.000000880 0.000000332 42 1 0.000000728 0.000001013 0.000000454 43 1 0.000000278 0.000000315 0.000000116 44 1 -0.000000486 -0.000000177 0.000000001 45 1 -0.000000600 -0.000000092 0.000000346 46 1 0.000000845 0.000000119 -0.000000564 47 1 0.000000804 -0.000000365 -0.000000860 48 1 0.000000932 0.000000110 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000901 RMS 0.000000170 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 56 DE= 4.18D-11 DEPred=-3.32D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00243 0.00318 0.00366 0.00775 Eigenvalues --- 0.00924 0.00994 0.01366 0.01487 0.01639 Eigenvalues --- 0.01804 0.01884 0.02035 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02193 Eigenvalues --- 0.02204 0.02212 0.02219 0.02235 0.02240 Eigenvalues --- 0.02253 0.02260 0.02271 0.02275 0.02385 Eigenvalues --- 0.02422 0.02489 0.02573 0.03171 0.04483 Eigenvalues --- 0.04748 0.04906 0.05160 0.05408 0.05566 Eigenvalues --- 0.05618 0.05972 0.06504 0.06866 0.07219 Eigenvalues --- 0.07639 0.08352 0.08947 0.09623 0.12694 Eigenvalues --- 0.14888 0.15317 0.15864 0.15896 0.15930 Eigenvalues --- 0.15989 0.15999 0.16001 0.16007 0.16007 Eigenvalues --- 0.16016 0.16103 0.16124 0.16787 0.18588 Eigenvalues --- 0.19299 0.19599 0.21059 0.21874 0.22004 Eigenvalues --- 0.22190 0.22917 0.22957 0.23504 0.23717 Eigenvalues --- 0.23937 0.24323 0.24618 0.24899 0.24964 Eigenvalues --- 0.25048 0.25166 0.25327 0.25856 0.26802 Eigenvalues --- 0.28120 0.29251 0.30235 0.30555 0.31201 Eigenvalues --- 0.32995 0.33764 0.33959 0.34449 0.34515 Eigenvalues --- 0.34600 0.34696 0.34808 0.35128 0.35336 Eigenvalues --- 0.35420 0.35469 0.35481 0.35502 0.35509 Eigenvalues --- 0.35751 0.35946 0.36030 0.36278 0.36631 Eigenvalues --- 0.39253 0.39796 0.41350 0.41972 0.42410 Eigenvalues --- 0.43111 0.44438 0.45315 0.45587 0.46733 Eigenvalues --- 0.46918 0.47085 0.47493 0.47825 0.47944 Eigenvalues --- 0.48149 0.48793 0.50185 0.50480 0.52130 Eigenvalues --- 0.52752 0.53920 0.54463 0.56272 0.59547 Eigenvalues --- 0.63462 0.66628 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.14249352D-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: 0.40564 0.59436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 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2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.908496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686266 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367684 9.393041 -0.053801 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115172 11.191254 5.098503 6 7 0 2.098571 10.919094 5.979711 7 7 0 2.727761 12.578483 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215556 11.981487 10 6 0 3.039448 11.775693 5.626274 11 6 0 1.508610 12.177245 4.271046 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279765 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112220 6.373135 10.060941 22 6 0 0.817153 5.799510 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364678 9.017977 25 6 0 1.329350 5.937622 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740931 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984009 11.826390 6.150795 33 1 0 0.881836 12.566877 3.480837 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732091 7.071782 8.952309 37 1 0 -1.024531 6.785499 10.479745 38 1 0 0.627214 5.750516 11.978819 39 1 0 3.196440 4.971481 8.617814 40 1 0 1.520094 5.990610 7.108878 41 1 0 1.954789 8.699936 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264825 10.108361 6.138165 46 1 0 -0.464711 6.500489 3.634449 47 1 0 -2.240782 6.497988 3.633348 48 1 0 -1.355309 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904228 5.598980 2.832829 0.000000 6 N 5.897995 5.201974 6.229328 3.087745 1.348211 7 N 7.617665 5.368581 5.632447 4.462118 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344968 12.690847 13.175350 9.030893 10.150117 10 C 7.183262 5.873627 6.196091 4.046333 2.079170 11 C 6.594932 4.059614 5.214796 3.773702 1.345978 12 C 4.082275 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784343 4.085920 5.319629 19 C 8.185959 11.573504 12.272711 7.996028 9.149151 20 C 3.980823 7.627109 9.487869 4.765583 6.028471 21 C 4.697830 8.716331 10.843328 6.088783 7.024710 22 C 6.071532 9.943522 11.643311 6.976338 7.934521 23 C 6.761467 10.213689 11.229751 6.781302 7.979717 24 C 6.292359 9.306078 9.926469 5.622810 7.116200 25 C 4.977434 7.985131 8.984956 4.484009 6.091854 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681009 3.695385 32 H 7.961161 6.948734 6.857894 4.775334 3.121048 33 H 6.793473 3.460634 4.977413 4.253111 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828126 37 H 4.422072 8.723777 11.369344 6.589999 7.276454 38 H 6.770049 10.806072 12.691775 7.998589 8.785128 39 H 7.118074 9.748716 9.769030 5.809873 7.443306 40 H 4.919146 7.364781 7.974893 3.631080 5.590372 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073868 45 H 3.483358 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608508 5.161662 47 H 3.466505 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401531 0.000000 9 N 9.149605 11.217068 7.629068 0.000000 10 C 1.320578 1.357135 5.698275 9.902623 0.000000 11 C 2.202392 1.319530 5.646975 11.309420 2.083591 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015628 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986431 8.013304 2.305159 7.757095 7.302858 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212904 10.341296 6.483990 1.162038 9.051957 20 C 5.586509 7.825183 2.460863 5.391117 6.800050 21 C 6.496906 8.754505 3.730217 4.829993 7.667262 22 C 7.223557 9.472728 4.874597 3.508028 8.282053 23 C 7.153949 9.352108 5.086559 2.591445 8.114435 24 C 6.333349 8.483473 4.247802 3.510765 7.293824 25 C 5.497780 7.681064 2.867047 4.833027 6.595678 26 C 4.046129 4.374285 4.428893 11.355114 4.672012 27 C 4.424975 4.466750 5.189292 11.529597 4.794664 28 C 5.516540 5.054140 6.538650 12.845461 5.653722 29 C 6.208658 5.531388 7.209826 13.931131 6.336011 30 C 5.945527 5.452619 6.688143 13.797031 6.243180 31 C 4.932886 4.895909 5.361836 12.574544 5.461994 32 H 2.099364 2.149293 6.311785 9.590227 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201825 4.964693 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853718 8.903585 3.348550 7.711437 8.154750 37 H 6.862266 9.081650 4.070841 5.633877 8.060654 38 H 8.054091 10.286634 5.833979 3.487586 9.081655 39 H 6.598410 8.626199 4.888258 3.493139 7.434464 40 H 5.089166 7.160101 2.518053 5.648465 6.162283 41 H 4.207382 4.510715 4.934044 10.724500 4.581888 42 H 7.157956 6.259523 8.283498 14.934048 7.164463 43 H 6.741335 6.134125 7.447121 14.706841 7.016200 44 H 3.253881 3.964114 4.089458 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929863 2.987800 9.629767 6.638845 47 H 6.624317 7.908857 3.466988 10.530741 7.727014 48 H 6.082191 6.931858 4.177762 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781599 4.814266 3.912139 4.671084 18 C 6.654103 4.379654 4.269154 3.668531 4.344413 19 C 10.347419 8.967275 8.931531 8.917521 9.256030 20 C 7.363529 5.360688 5.283152 4.931260 5.474572 21 C 8.356893 6.405046 6.528730 6.143631 6.764494 22 C 9.233421 7.485471 7.595820 7.341336 7.878814 23 C 9.229294 7.676555 7.630752 7.540171 7.927118 24 C 8.337932 6.830249 6.598505 6.595054 6.865484 25 C 7.362407 5.630374 5.342176 5.233174 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806485 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121793 5.739946 5.873587 4.948500 5.670584 37 H 8.604399 6.557631 6.819661 6.309630 7.042764 38 H 10.074198 8.348345 8.558687 8.273509 8.858486 39 H 8.582901 7.287346 6.940343 7.071509 7.207834 40 H 6.806458 5.139063 4.622439 4.606707 4.783144 41 H 3.970074 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035319 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819840 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734758 7.891973 7.002999 8.833028 7.088814 33 H 5.726392 7.627611 7.211636 11.268002 8.068060 34 H 2.449424 4.198629 3.183606 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143026 5.010750 9.886219 6.130933 45 H 2.546515 3.913569 3.528526 8.130970 4.476562 46 H 2.764271 4.797622 4.187033 8.566519 5.081475 47 H 2.690366 4.481634 4.391712 9.422112 5.575194 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928972 6.716754 27 C 8.706955 9.616773 9.374744 8.153604 7.066756 28 C 10.089817 11.000323 10.734775 9.492232 8.429256 29 C 10.846842 11.857046 11.718214 10.530606 9.386340 30 C 10.325540 11.435316 11.459012 10.365926 9.133224 31 C 8.970773 10.103977 10.188216 9.146913 7.882892 32 H 7.861700 8.307915 8.037750 7.274551 6.769178 33 H 9.091113 10.051060 10.100856 9.189834 8.135197 34 H 5.119827 6.011385 5.855897 4.737730 3.548385 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683342 7.410338 6.424792 42 H 11.924518 12.923856 12.756460 11.548453 10.425890 43 H 11.052976 12.214995 12.322073 11.275178 10.009879 44 H 7.096873 8.254966 8.566857 7.787646 6.550967 45 H 5.418798 6.521235 6.821033 6.100091 4.907618 46 H 6.437411 7.422767 7.300722 6.143306 4.914376 47 H 6.772024 7.925768 8.079172 7.113918 5.803918 48 H 7.827755 8.929297 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471278 7.242280 7.251113 33 H 3.123098 3.608472 4.018146 4.037123 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338191 9.148770 10.518081 11.161016 10.515369 38 H 10.058903 10.640919 12.026482 12.853663 12.385890 39 H 8.153798 8.194038 9.479215 10.610468 10.587428 40 H 5.895912 6.129893 7.470274 8.476695 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956619 4.914225 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692570 8.555322 5.240098 5.202169 37 H 9.137875 8.320809 9.275952 5.648727 6.813211 38 H 11.038846 9.063673 10.896939 7.035371 8.940037 39 H 9.445037 7.327771 9.457058 5.023227 8.080633 40 H 7.124022 6.406647 7.537727 2.760458 5.623170 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028343 4.804117 6.929047 6.056313 43 H 2.135144 8.044037 4.123777 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571260 45 H 4.099359 4.583053 3.797436 2.546994 3.019468 46 H 4.247883 7.381621 6.215935 2.660787 3.061638 47 H 4.429020 8.571897 6.826816 3.898463 2.516649 48 H 3.068105 7.874335 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348754 5.443082 42 H 11.085499 12.244314 13.925666 11.587167 9.496211 43 H 9.711951 11.159201 13.134136 11.549265 9.234243 44 H 6.034592 7.108914 9.064589 8.301778 6.104168 45 H 4.819505 5.519773 7.341647 6.672073 4.591742 46 H 5.809219 6.874060 8.448862 6.369915 4.033743 47 H 5.372334 6.959531 8.856128 7.532496 5.145963 48 H 6.701109 8.107867 9.919503 8.081780 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400043 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818019 48 H 3.550421 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153349342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3288 3006. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000097 -0.000001025 -0.000000731 2 9 -0.000000036 -0.000000156 -0.000000110 3 9 0.000000900 0.000001369 0.000000555 4 8 0.000000231 0.000000300 0.000000187 5 7 -0.000000707 0.000000074 0.000000628 6 7 -0.000000682 0.000000429 0.000000743 7 7 -0.000000687 0.000000626 0.000001279 8 7 0.000000094 -0.000000353 -0.000000393 9 7 -0.000000292 -0.000000157 -0.000000008 10 6 -0.000000820 0.000000771 0.000000912 11 6 -0.000000572 0.000000545 0.000000847 12 6 -0.000000393 -0.000000058 0.000000200 13 6 0.000000118 0.000000051 0.000000027 14 6 0.000000254 -0.000000232 -0.000000362 15 6 0.000000755 -0.000000088 -0.000000562 16 6 0.000000119 -0.000000501 -0.000000474 17 6 -0.000000282 -0.000001028 -0.000000687 18 6 -0.000000161 -0.000000631 -0.000000490 19 6 -0.000000140 -0.000000327 0.000000023 20 6 -0.000000153 -0.000000565 -0.000000325 21 6 -0.000000431 -0.000000831 -0.000000409 22 6 -0.000000505 -0.000000718 -0.000000316 23 6 -0.000000213 -0.000000356 -0.000000170 24 6 0.000000097 -0.000000084 -0.000000146 25 6 0.000000094 -0.000000171 -0.000000246 26 6 0.000000253 0.000000388 0.000000110 27 6 0.000000530 0.000000752 0.000000282 28 6 0.000000692 0.000000983 0.000000383 29 6 0.000000589 0.000000854 0.000000314 30 6 0.000000378 0.000000444 0.000000137 31 6 0.000000219 0.000000224 0.000000033 32 1 -0.000001020 0.000000780 0.000001234 33 1 -0.000000651 0.000000465 0.000000680 34 1 0.000000163 0.000000202 -0.000000004 35 1 0.000000152 -0.000000414 -0.000000454 36 1 -0.000000331 -0.000001304 -0.000000874 37 1 -0.000000578 -0.000001132 -0.000000558 38 1 -0.000000637 -0.000000961 -0.000000362 39 1 0.000000255 0.000000204 0.000000022 40 1 0.000000290 0.000000041 -0.000000173 41 1 0.000000582 0.000000878 0.000000359 42 1 0.000000737 0.000001036 0.000000382 43 1 0.000000303 0.000000324 0.000000072 44 1 -0.000000524 -0.000000191 0.000000125 45 1 -0.000000541 -0.000000264 0.000000160 46 1 0.000000878 0.000000085 -0.000000478 47 1 0.000000872 -0.000000344 -0.000000840 48 1 0.000000895 0.000000065 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000026 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 57 DE= -7.37D-11 DEPred=-5.91D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00235 0.00314 0.00361 0.00772 Eigenvalues --- 0.00938 0.01012 0.01341 0.01518 0.01641 Eigenvalues --- 0.01804 0.01885 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02184 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02251 0.02260 0.02269 0.02274 0.02384 Eigenvalues --- 0.02401 0.02488 0.02573 0.03162 0.04457 Eigenvalues --- 0.04750 0.04857 0.05163 0.05432 0.05567 Eigenvalues --- 0.05624 0.06001 0.06513 0.06882 0.07373 Eigenvalues --- 0.07721 0.08356 0.08939 0.09620 0.12719 Eigenvalues --- 0.14926 0.15413 0.15849 0.15905 0.15932 Eigenvalues --- 0.15992 0.15999 0.16002 0.16007 0.16007 Eigenvalues --- 0.16016 0.16105 0.16125 0.16781 0.18715 Eigenvalues --- 0.19276 0.19857 0.20949 0.21794 0.21950 Eigenvalues --- 0.22205 0.22884 0.22955 0.23490 0.23714 Eigenvalues --- 0.23934 0.24489 0.24616 0.24917 0.24961 Eigenvalues --- 0.25038 0.25138 0.25348 0.25856 0.26783 Eigenvalues --- 0.28113 0.29255 0.30348 0.30641 0.31349 Eigenvalues --- 0.33080 0.33677 0.33898 0.34449 0.34512 Eigenvalues --- 0.34602 0.34702 0.34806 0.35153 0.35334 Eigenvalues --- 0.35420 0.35469 0.35481 0.35499 0.35508 Eigenvalues --- 0.35755 0.35957 0.36048 0.36238 0.36619 Eigenvalues --- 0.39235 0.39757 0.41410 0.41971 0.42423 Eigenvalues --- 0.43175 0.44434 0.45262 0.45589 0.46768 Eigenvalues --- 0.46917 0.47083 0.47606 0.47897 0.47989 Eigenvalues --- 0.48177 0.48924 0.50107 0.50794 0.52261 Eigenvalues --- 0.53079 0.53896 0.54489 0.56296 0.59531 Eigenvalues --- 0.63581 0.66975 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.21881205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88256 0.11744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 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-0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 -0.00000 0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 -0.00000 0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 0.00000 -0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 -0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.150946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191252 5.098504 6 7 0 2.098569 10.919093 5.979715 7 7 0 2.727768 12.578476 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758853 4.215560 11.981487 10 6 0 3.039449 11.775688 5.626278 11 6 0 1.508616 12.177241 4.271046 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353004 7.109453 3.452107 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182037 7.279763 8.045876 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977924 4.697883 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373132 10.060940 22 6 0 0.817152 5.799507 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329352 5.937628 8.174892 26 6 0 0.057229 9.651101 2.724517 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282518 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914876 10.437471 2.104076 32 1 0 3.984009 11.826385 6.150802 33 1 0 0.881845 12.566872 3.480835 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732093 7.071778 8.952308 37 1 0 -1.024535 6.785491 10.479744 38 1 0 0.627212 5.750510 11.978818 39 1 0 3.196445 4.971492 8.617815 40 1 0 1.520098 5.990619 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430101 10.843366 -0.980665 43 1 0 -1.602562 11.481863 0.373419 44 1 0 -0.937595 11.088656 4.821832 45 1 0 -0.264827 10.108362 6.138164 46 1 0 -0.464713 6.500490 3.634448 47 1 0 -2.240784 6.497990 3.633348 48 1 0 -1.355312 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431369 3.904229 5.598982 2.832828 0.000000 6 N 5.897994 5.201975 6.229333 3.087746 1.348211 7 N 7.617667 5.368585 5.632447 4.462114 2.190075 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344969 12.690846 13.175349 9.030892 10.150112 10 C 7.183262 5.873630 6.196096 4.046332 2.079170 11 C 6.594936 4.059617 5.214794 3.773698 1.345978 12 C 4.082278 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784343 4.085920 5.319628 19 C 8.185960 11.573504 12.272710 7.996027 9.149147 20 C 3.980823 7.627110 9.487869 4.765582 6.028468 21 C 4.697831 8.716332 10.843329 6.088784 7.024711 22 C 6.071532 9.943523 11.643312 6.976339 7.934520 23 C 6.761468 10.213689 11.229750 6.781302 7.979713 24 C 6.292359 9.306076 9.926467 5.622808 7.116193 25 C 4.977434 7.985130 8.984955 4.484006 6.091848 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679486 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911248 2.342795 3.606130 4.791650 4.725798 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961160 6.948736 6.857900 4.775333 3.121048 33 H 6.793478 3.460639 4.977407 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193154 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723780 11.369347 6.590002 7.276458 38 H 6.770049 10.806074 12.691777 7.998591 8.785130 39 H 7.118075 9.748713 9.769027 5.809869 7.443296 40 H 4.919146 7.364778 7.974890 3.631075 5.590363 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349194 2.553719 4.506499 5.761040 5.458660 44 H 4.156943 2.309377 6.129582 3.357636 2.073869 45 H 3.483359 3.833423 6.766257 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608509 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879194 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401527 0.000000 9 N 9.149598 11.217058 7.629068 0.000000 10 C 1.320579 1.357134 5.698270 9.902613 0.000000 11 C 2.202392 1.319530 5.646972 11.309413 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356448 6.767157 16 C 4.683767 6.410880 1.303407 8.889195 5.954825 17 C 5.986429 8.013305 2.305159 7.757096 7.302857 18 C 5.199791 7.333547 1.377326 6.859997 6.501421 19 C 8.212898 10.341287 6.483990 1.162038 9.051948 20 C 5.586505 7.825179 2.460863 5.391118 6.800044 21 C 6.496904 8.754504 3.730217 4.829993 7.667260 22 C 7.223555 9.472725 4.874598 3.508029 8.282048 23 C 7.153944 9.352099 5.086559 2.591445 8.114426 24 C 6.333340 8.483461 4.247802 3.510766 7.293812 25 C 5.497772 7.681053 2.867047 4.833027 6.595666 26 C 4.046133 4.374286 4.428893 11.355114 4.672015 27 C 4.424980 4.466750 5.189292 11.529596 4.794668 28 C 5.516546 5.054142 6.538650 12.845460 5.653727 29 C 6.208663 5.531392 7.209826 13.931130 6.336016 30 C 5.945532 5.452623 6.688143 13.797030 6.243185 31 C 4.932889 4.895913 5.361836 12.574544 5.461998 32 H 2.099364 2.149293 6.311780 9.590215 1.081614 33 H 3.231099 2.147082 6.148216 12.258983 3.143907 34 H 3.201824 4.964688 1.937980 8.169617 4.325847 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903586 3.348550 7.711438 8.154749 37 H 6.862267 9.081653 4.070842 5.633877 8.060656 38 H 8.054090 10.286633 5.833980 3.487586 9.081653 39 H 6.598398 8.626183 4.888258 3.493140 7.434449 40 H 5.089154 7.160087 2.518052 5.648465 6.162269 41 H 4.207387 4.510713 4.934044 10.724499 4.581890 42 H 7.157962 6.259527 8.283498 14.934048 7.164469 43 H 6.741338 6.134130 7.447121 14.706840 7.016205 44 H 3.253880 3.964115 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222773 3.736341 46 H 5.620921 6.929860 2.987801 9.629770 6.638845 47 H 6.624317 7.908856 3.466989 10.530743 7.727013 48 H 6.082193 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347413 8.967275 8.931531 8.917521 9.256032 20 C 7.363527 5.360689 5.283152 4.931261 5.474573 21 C 8.356894 6.405048 6.528732 6.143631 6.764494 22 C 9.233420 7.485473 7.595821 7.341337 7.878814 23 C 9.229289 7.676554 7.630752 7.540172 7.927119 24 C 8.337923 6.830246 6.598503 6.595054 6.865486 25 C 7.362399 5.630371 5.342174 5.233173 5.556339 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121793 5.098810 30 C 4.377426 4.391278 3.848008 4.420006 4.640086 31 C 3.687258 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865851 5.897355 34 H 4.335531 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604403 6.557636 6.819664 6.309631 7.042764 38 H 10.074199 8.348349 8.558689 8.273510 8.858486 39 H 8.582889 7.287342 6.940340 7.071508 7.207836 40 H 6.806446 5.139058 4.622436 4.606706 4.783146 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524752 6.125767 5.433381 6.173121 6.063913 43 H 5.035323 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819841 4.228802 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734755 7.891970 7.002994 8.833016 7.088807 33 H 5.726393 7.627615 7.211636 11.267997 8.068058 34 H 2.449424 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387562 5.143031 5.010753 9.886220 6.130935 45 H 2.546515 3.913571 3.528527 8.130971 4.476563 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575194 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080051 9.037084 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066754 28 C 10.089818 11.000324 10.734775 9.492230 8.429254 29 C 10.846844 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459012 10.365924 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861695 8.307909 8.037740 7.274537 6.769165 33 H 9.091115 10.051060 10.100852 9.189827 8.135190 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410336 6.424790 42 H 11.924519 12.923857 12.756460 11.548451 10.425888 43 H 11.052978 12.214996 12.322073 11.275177 10.009877 44 H 7.096877 8.254970 8.566858 7.787645 6.550966 45 H 5.418802 6.521238 6.821033 6.100089 4.907616 46 H 6.437412 7.422768 7.300724 6.143308 4.914378 47 H 6.772024 7.925768 8.079173 7.113921 5.803921 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647202 5.636819 6.471284 7.242287 7.251119 33 H 3.123096 3.608467 4.018141 4.037120 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338194 9.148773 10.518083 11.161019 10.515372 38 H 10.058905 10.640920 12.026484 12.853664 12.385891 39 H 8.153795 8.194035 9.479212 10.610465 10.587425 40 H 5.895909 6.129890 7.470271 8.476692 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956616 4.914221 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692567 8.555327 5.240098 5.202169 37 H 9.137877 8.320809 9.275958 5.648729 6.813212 38 H 11.038848 9.063669 10.896942 7.035372 8.940037 39 H 9.445035 7.327753 9.457047 5.023224 8.080633 40 H 7.124019 6.406631 7.537717 2.760454 5.623170 41 H 3.368442 5.282101 4.153946 3.166232 4.518356 42 H 3.389593 8.028350 4.804115 6.929048 6.056313 43 H 2.135144 8.044043 4.123779 6.554277 4.566895 44 H 2.794773 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019466 46 H 4.247883 7.381620 6.215932 2.660789 3.061638 47 H 4.429020 8.571896 6.826815 3.898464 2.516649 48 H 3.068105 7.874336 5.718265 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348750 5.443078 42 H 11.085499 12.244317 13.925668 11.587165 9.496208 43 H 9.711952 11.159204 13.134138 11.549262 9.234240 44 H 6.034597 7.108921 9.064594 8.301775 6.104164 45 H 4.819507 5.519778 7.341651 6.672069 4.591737 46 H 5.809217 6.874060 8.448862 6.369918 4.033747 47 H 5.372332 6.959530 8.856127 7.532500 5.145967 48 H 6.701108 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153389435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000115 -0.000001008 -0.000000746 2 9 -0.000000029 -0.000000162 -0.000000123 3 9 0.000000914 0.000001369 0.000000547 4 8 0.000000230 0.000000347 0.000000113 5 7 -0.000000617 0.000000307 0.000000624 6 7 -0.000000642 0.000000267 0.000000699 7 7 -0.000000850 0.000000734 0.000001227 8 7 0.000000077 -0.000000362 -0.000000385 9 7 -0.000000255 -0.000000192 0.000000026 10 6 -0.000000831 0.000000688 0.000001020 11 6 -0.000000652 0.000000434 0.000000723 12 6 -0.000000399 -0.000000038 0.000000215 13 6 0.000000090 0.000000125 0.000000031 14 6 0.000000268 -0.000000246 -0.000000372 15 6 0.000000756 -0.000000104 -0.000000560 16 6 0.000000095 -0.000000507 -0.000000462 17 6 -0.000000236 -0.000001008 -0.000000723 18 6 -0.000000127 -0.000000660 -0.000000460 19 6 -0.000000349 -0.000000185 -0.000000169 20 6 -0.000000133 -0.000000561 -0.000000350 21 6 -0.000000392 -0.000000833 -0.000000402 22 6 -0.000000338 -0.000000775 -0.000000360 23 6 -0.000000188 -0.000000377 -0.000000128 24 6 0.000000039 -0.000000095 -0.000000019 25 6 0.000000128 -0.000000214 -0.000000203 26 6 0.000000287 0.000000363 0.000000132 27 6 0.000000519 0.000000755 0.000000299 28 6 0.000000663 0.000000997 0.000000386 29 6 0.000000614 0.000000845 0.000000309 30 6 0.000000373 0.000000448 0.000000137 31 6 0.000000213 0.000000222 0.000000042 32 1 -0.000000958 0.000000783 0.000001270 33 1 -0.000000604 0.000000448 0.000000745 34 1 0.000000161 0.000000157 0.000000051 35 1 0.000000159 -0.000000424 -0.000000447 36 1 -0.000000343 -0.000001307 -0.000000844 37 1 -0.000000596 -0.000001110 -0.000000553 38 1 -0.000000643 -0.000000939 -0.000000399 39 1 0.000000209 0.000000210 0.000000020 40 1 0.000000279 0.000000031 -0.000000167 41 1 0.000000579 0.000000879 0.000000358 42 1 0.000000737 0.000001036 0.000000387 43 1 0.000000303 0.000000321 0.000000074 44 1 -0.000000502 -0.000000219 0.000000144 45 1 -0.000000532 -0.000000244 0.000000135 46 1 0.000000870 0.000000090 -0.000000482 47 1 0.000000873 -0.000000346 -0.000000843 48 1 0.000000896 0.000000064 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000022 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 58 DE= 1.64D-11 DEPred=-1.15D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00315 0.00366 0.00774 Eigenvalues --- 0.00933 0.01002 0.01362 0.01505 0.01640 Eigenvalues --- 0.01804 0.01884 0.02035 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02204 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02252 0.02260 0.02270 0.02275 0.02368 Eigenvalues --- 0.02406 0.02491 0.02573 0.03169 0.04451 Eigenvalues --- 0.04746 0.04870 0.05160 0.05409 0.05568 Eigenvalues --- 0.05622 0.05977 0.06505 0.06884 0.07256 Eigenvalues --- 0.07658 0.08348 0.08942 0.09618 0.12708 Eigenvalues --- 0.14850 0.15339 0.15874 0.15887 0.15930 Eigenvalues --- 0.15990 0.15999 0.16002 0.16006 0.16007 Eigenvalues --- 0.16015 0.16104 0.16119 0.16782 0.18626 Eigenvalues --- 0.19293 0.19697 0.21043 0.21839 0.21948 Eigenvalues --- 0.22198 0.22913 0.22944 0.23521 0.23713 Eigenvalues --- 0.23937 0.24420 0.24608 0.24898 0.24964 Eigenvalues --- 0.25027 0.25143 0.25342 0.25852 0.26787 Eigenvalues --- 0.28101 0.29254 0.30297 0.30560 0.31210 Eigenvalues --- 0.33056 0.33746 0.33951 0.34448 0.34515 Eigenvalues --- 0.34600 0.34705 0.34804 0.35140 0.35334 Eigenvalues --- 0.35420 0.35469 0.35483 0.35504 0.35510 Eigenvalues --- 0.35751 0.35955 0.36044 0.36271 0.36644 Eigenvalues --- 0.39231 0.39799 0.41357 0.41971 0.42419 Eigenvalues --- 0.43114 0.44421 0.45307 0.45591 0.46753 Eigenvalues --- 0.46932 0.47088 0.47551 0.47824 0.47921 Eigenvalues --- 0.48155 0.48899 0.50059 0.50591 0.52209 Eigenvalues --- 0.52928 0.53933 0.54488 0.56270 0.59506 Eigenvalues --- 0.63534 0.66926 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.81699262D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29764841D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 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D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.919857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686266 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367691 9.393051 -0.053797 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098502 6 7 0 2.098573 10.919094 5.979702 7 7 0 2.727745 12.578499 4.577374 8 7 0 -0.485001 7.382053 6.489158 9 7 0 3.758845 4.215546 11.981486 10 6 0 3.039442 11.775701 5.626266 11 6 0 1.508594 12.177256 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352994 7.109446 3.452107 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977918 4.697872 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112209 6.373158 10.060944 22 6 0 0.817163 5.799530 10.912016 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.267998 5.364649 9.017973 25 6 0 1.329338 5.937595 8.174888 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740937 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984007 11.826399 6.150782 33 1 0 0.881813 12.566892 3.480851 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964071 4.134455 36 1 0 -2.732087 7.071792 8.952312 37 1 0 -1.024510 6.785542 10.479749 38 1 0 0.627233 5.750555 11.978824 39 1 0 3.196417 4.971432 8.617809 40 1 0 1.520074 5.990566 7.108872 41 1 0 1.954795 8.699942 2.408057 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937601 11.088648 4.821836 45 1 0 -0.264826 10.108357 6.138166 46 1 0 -0.464703 6.500484 3.634452 47 1 0 -2.240774 6.497982 3.633344 48 1 0 -1.355298 7.415905 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431359 3.904225 5.598977 2.832832 0.000000 6 N 5.897993 5.201971 6.229312 3.087740 1.348211 7 N 7.617656 5.368575 5.632447 4.462126 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150125 10 C 7.183258 5.873622 6.196078 4.046334 2.079170 11 C 6.594921 4.059608 5.214802 3.773711 1.345978 12 C 4.082266 3.014365 5.819783 2.420189 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904089 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996030 9.149159 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716322 10.843323 6.088777 7.024696 22 C 6.071533 9.943516 11.643306 6.976333 7.934510 23 C 6.761467 10.213689 11.229753 6.781304 7.979723 24 C 6.292358 9.306084 9.926478 5.622820 7.116222 25 C 4.977433 7.985138 8.984966 4.484019 6.091877 26 C 5.256062 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681009 3.695382 32 H 7.961160 6.948728 6.857875 4.775333 3.121048 33 H 6.793459 3.460628 4.977432 4.253125 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193160 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828118 37 H 4.422073 8.723762 11.369333 6.589986 7.276424 38 H 6.770050 10.806061 12.691767 7.998580 8.785109 39 H 7.118073 9.748727 9.769045 5.809888 7.443341 40 H 4.919143 7.364794 7.974910 3.631102 5.590412 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349189 2.553719 4.506500 5.761040 5.458653 44 H 4.156925 2.309378 6.129583 3.357636 2.073868 45 H 3.483350 3.833427 6.766255 2.730058 2.039105 46 H 4.209360 4.649953 5.476548 2.608507 5.161664 47 H 3.466513 4.391132 6.573765 3.933045 5.952802 48 H 4.608321 3.474443 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401539 0.000000 9 N 9.149616 11.217086 7.629067 0.000000 10 C 1.320578 1.357134 5.698283 9.902642 0.000000 11 C 2.202392 1.319530 5.646980 11.309433 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299052 4.401205 2.971501 10.015629 4.285086 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728479 6.915865 3.170395 10.356441 6.767156 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986430 8.013299 2.305159 7.757095 7.302857 18 C 5.199797 7.333552 1.377326 6.859996 6.501430 19 C 8.212915 10.341313 6.483990 1.162038 9.051974 20 C 5.586515 7.825190 2.460863 5.391117 6.800058 21 C 6.496894 8.754492 3.730215 4.829993 7.667252 22 C 7.223550 9.472720 4.874596 3.508028 8.282047 23 C 7.153959 9.352122 5.086559 2.591445 8.114450 24 C 6.333376 8.483508 4.247803 3.510765 7.293860 25 C 5.497808 7.681097 2.867049 4.833027 6.595711 26 C 4.046121 4.374285 4.428894 11.355116 4.672006 27 C 4.424963 4.466751 5.189293 11.529599 4.794655 28 C 5.516527 5.054139 6.538651 12.845463 5.653710 29 C 6.208646 5.531383 7.209827 13.931133 6.335999 30 C 5.945519 5.452612 6.688143 13.797032 6.243170 31 C 4.932879 4.895904 5.361837 12.574546 5.461987 32 H 2.099364 2.149293 6.311793 9.590250 1.081614 33 H 3.231099 2.147082 6.148223 12.259001 3.143907 34 H 3.201824 4.964701 1.937982 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853716 8.903576 3.348550 7.711436 8.154747 37 H 6.862240 9.081619 4.070838 5.633878 8.060627 38 H 8.054074 10.286614 5.833977 3.487586 9.081637 39 H 6.598451 8.626252 4.888260 3.493138 7.434517 40 H 5.089211 7.160154 2.518056 5.648465 6.162336 41 H 4.207369 4.510720 4.934046 10.724502 4.581880 42 H 7.157944 6.259517 8.283499 14.934050 7.164450 43 H 6.741327 6.134117 7.447121 14.706842 7.016190 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503609 4.182481 2.757608 9.222773 3.736344 46 H 5.620916 6.929869 2.987795 9.629761 6.638846 47 H 6.624316 7.908859 3.466986 10.530737 7.727014 48 H 6.082185 6.931859 4.177759 11.319915 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519972 1.503001 2.479399 17 C 7.201069 4.781590 4.814263 3.912139 4.671087 18 C 6.654102 4.379649 4.269153 3.668531 4.344413 19 C 10.347431 8.967276 8.931532 8.917520 9.256026 20 C 7.363533 5.360686 5.283152 4.931260 5.474571 21 C 8.356878 6.405031 6.528722 6.143628 6.764495 22 C 9.233411 7.485459 7.595814 7.341334 7.878814 23 C 9.229304 7.676555 7.630753 7.540171 7.927114 24 C 8.337960 6.830261 6.598513 6.595056 6.865477 25 C 7.362434 5.630388 5.342185 5.233175 5.556330 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578583 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687253 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568703 4.865854 5.897364 34 H 4.335544 2.645419 1.922152 2.490589 3.086361 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121782 5.739936 5.873584 4.948500 5.670588 37 H 8.604367 6.557604 6.819646 6.309625 7.042768 38 H 10.074177 8.348327 8.558677 8.273506 8.858487 39 H 8.582945 7.287368 6.940357 7.071511 7.207824 40 H 6.806503 5.139089 4.622457 4.606710 4.783132 41 H 3.970084 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072337 4.697070 5.094413 5.353373 44 H 2.733551 1.091619 2.187424 2.819838 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043584 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524968 6.847025 6.606918 11.493038 7.764079 32 H 6.734761 7.891974 7.003006 8.833049 7.088825 33 H 5.726391 7.627599 7.211633 11.268013 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620299 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143015 5.010744 9.886219 6.130929 45 H 2.546514 3.913560 3.528522 8.130970 4.476559 46 H 2.764270 4.797624 4.187031 8.566512 5.081471 47 H 2.690368 4.481641 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080044 9.037086 7.928980 6.716763 27 C 8.706949 9.616768 9.374745 8.153613 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718215 10.530614 9.386348 30 C 10.325533 11.435310 11.459013 10.365933 9.133231 31 C 8.970766 10.103971 10.188217 9.146920 7.882899 32 H 7.861691 8.307912 8.037769 7.274591 6.769215 33 H 9.091097 10.051049 10.100864 9.189861 8.135222 34 H 5.119820 6.011380 5.855898 4.737739 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261544 9.056705 8.683344 7.410348 6.424803 42 H 11.924512 12.923851 12.756462 11.548461 10.425898 43 H 11.052968 12.214989 12.322073 11.275185 10.009886 44 H 7.096857 8.254954 8.566856 7.787657 6.550978 45 H 5.418781 6.521222 6.821032 6.100103 4.907631 46 H 6.437411 7.422766 7.300716 6.143296 4.914366 47 H 6.772031 7.925773 8.079169 7.113909 5.803908 48 H 7.827755 8.929296 8.928939 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647190 5.636802 6.471261 7.242265 7.251101 33 H 3.123108 3.608489 4.018163 4.037134 3.598056 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338177 9.148758 10.518068 11.161003 10.515355 38 H 10.058893 10.640910 12.026473 12.853653 12.385880 39 H 8.153812 8.194054 9.479230 10.610483 10.587441 40 H 5.895929 6.129911 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320660 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504151 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956622 4.914236 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692570 8.555307 5.240098 5.202169 37 H 9.137860 8.320784 9.275918 5.648716 6.813206 38 H 11.038836 9.063658 10.896918 7.035363 8.940034 39 H 9.445051 7.327830 9.457100 5.023240 8.080637 40 H 7.124036 6.406703 7.537770 2.760481 5.623174 41 H 3.368442 5.282085 4.153972 3.166231 4.518356 42 H 3.389593 8.028326 4.804128 6.929047 6.056312 43 H 2.135144 8.044025 4.123776 6.554277 4.566894 44 H 2.794775 5.150980 2.700687 3.634143 2.571259 45 H 4.099360 4.583056 3.797433 2.546995 3.019471 46 H 4.247888 7.381619 6.215947 2.660785 3.061639 47 H 4.429022 8.571897 6.826820 3.898463 2.516648 48 H 3.068109 7.874328 5.718275 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814386 10.102519 7.348770 5.443102 42 H 11.085497 12.244301 13.925657 11.587182 9.496226 43 H 9.711947 11.159187 13.134125 11.549278 9.234256 44 H 6.034579 7.108886 9.064570 8.301798 6.104190 45 H 4.819494 5.519743 7.341628 6.672093 4.591768 46 H 5.809222 6.874063 8.448862 6.369902 4.033727 47 H 5.372342 6.959544 8.856136 7.532482 5.145944 48 H 6.701114 8.107869 9.919503 8.081770 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762852 4.396053 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153096617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2922 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000040 -0.000000983 -0.000000768 2 9 -0.000000019 -0.000000154 -0.000000095 3 9 0.000000839 0.000001385 0.000000592 4 8 0.000000170 0.000000414 0.000000140 5 7 -0.000000395 0.000000175 0.000000542 6 7 -0.000000846 0.000000403 0.000000845 7 7 -0.000000888 0.000000688 0.000000919 8 7 0.000000156 -0.000000406 -0.000000200 9 7 -0.000000250 -0.000000184 0.000000039 10 6 -0.000000892 0.000000590 0.000001107 11 6 -0.000000618 0.000000660 0.000000847 12 6 -0.000000429 0.000000049 0.000000243 13 6 0.000000185 -0.000000085 0.000000024 14 6 0.000000275 -0.000000246 -0.000000374 15 6 0.000000736 -0.000000085 -0.000000601 16 6 -0.000000101 -0.000000459 -0.000000487 17 6 -0.000000149 -0.000001108 -0.000000688 18 6 -0.000000056 -0.000000628 -0.000000503 19 6 -0.000000088 -0.000000362 0.000000061 20 6 -0.000000148 -0.000000544 -0.000000457 21 6 -0.000000412 -0.000000846 -0.000000440 22 6 -0.000000678 -0.000000638 -0.000000265 23 6 -0.000000190 -0.000000353 -0.000000252 24 6 0.000000091 -0.000000061 -0.000000265 25 6 -0.000000008 -0.000000111 -0.000000198 26 6 0.000000231 0.000000385 0.000000116 27 6 0.000000512 0.000000766 0.000000273 28 6 0.000000779 0.000000959 0.000000296 29 6 0.000000573 0.000000854 0.000000354 30 6 0.000000368 0.000000467 0.000000121 31 6 0.000000228 0.000000168 0.000000028 32 1 -0.000000935 0.000000790 0.000001271 33 1 -0.000000554 0.000000413 0.000000793 34 1 0.000000128 0.000000172 0.000000041 35 1 0.000000189 -0.000000407 -0.000000446 36 1 -0.000000396 -0.000001295 -0.000000867 37 1 -0.000000590 -0.000001162 -0.000000536 38 1 -0.000000648 -0.000000979 -0.000000336 39 1 0.000000280 0.000000211 0.000000015 40 1 0.000000327 0.000000025 -0.000000128 41 1 0.000000566 0.000000873 0.000000368 42 1 0.000000737 0.000001038 0.000000380 43 1 0.000000313 0.000000322 0.000000064 44 1 -0.000000498 -0.000000225 0.000000187 45 1 -0.000000502 -0.000000284 0.000000079 46 1 0.000000879 0.000000089 -0.000000469 47 1 0.000000880 -0.000000351 -0.000000844 48 1 0.000000886 0.000000062 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000048 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 59 DE= 3.87D-11 DEPred=-4.92D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00261 0.00315 0.00364 0.00770 Eigenvalues --- 0.00932 0.01014 0.01326 0.01528 0.01639 Eigenvalues --- 0.01804 0.01884 0.02033 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02192 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02251 0.02260 0.02269 0.02274 0.02400 Eigenvalues --- 0.02403 0.02488 0.02580 0.03163 0.04427 Eigenvalues --- 0.04738 0.04855 0.05171 0.05429 0.05569 Eigenvalues --- 0.05623 0.06004 0.06516 0.06887 0.07395 Eigenvalues --- 0.07738 0.08355 0.08940 0.09616 0.12721 Eigenvalues --- 0.14896 0.15373 0.15852 0.15898 0.15932 Eigenvalues --- 0.15991 0.15999 0.16002 0.16006 0.16007 Eigenvalues --- 0.16017 0.16105 0.16123 0.16773 0.18703 Eigenvalues --- 0.19288 0.19800 0.20943 0.21677 0.21961 Eigenvalues --- 0.22220 0.22927 0.22947 0.23507 0.23719 Eigenvalues --- 0.23939 0.24427 0.24628 0.24909 0.24961 Eigenvalues --- 0.25031 0.25142 0.25348 0.25857 0.26743 Eigenvalues --- 0.28099 0.29265 0.30339 0.30600 0.31304 Eigenvalues --- 0.33058 0.33728 0.33857 0.34455 0.34515 Eigenvalues --- 0.34592 0.34701 0.34805 0.35176 0.35334 Eigenvalues --- 0.35420 0.35470 0.35483 0.35500 0.35509 Eigenvalues --- 0.35760 0.35955 0.36046 0.36244 0.36592 Eigenvalues --- 0.39224 0.39802 0.41424 0.42029 0.42412 Eigenvalues --- 0.43140 0.44430 0.45061 0.45593 0.46772 Eigenvalues --- 0.46955 0.47103 0.47606 0.47929 0.47984 Eigenvalues --- 0.48166 0.48931 0.50023 0.50801 0.52143 Eigenvalues --- 0.52961 0.53922 0.54469 0.56271 0.59509 Eigenvalues --- 0.63515 0.66681 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.52263871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11014746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 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1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.555964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973191 6.686263 2 9 0 -2.017046 10.803569 2.800271 3 9 0 2.367664 9.393021 -0.053814 4 8 0 1.083262 8.432207 4.456984 5 7 0 1.115186 11.191249 5.098503 6 7 0 2.098566 10.919097 5.979734 7 7 0 2.727798 12.578453 4.577376 8 7 0 -0.485001 7.382071 6.489164 9 7 0 3.758859 4.215576 11.981490 10 6 0 3.039457 11.775680 5.626298 11 6 0 1.508648 12.177222 4.271035 12 6 0 -0.112507 10.433363 5.107229 13 6 0 -0.056902 9.194247 4.173445 14 6 0 -1.349258 8.335527 4.372096 15 6 0 -1.353016 7.109465 3.452109 16 6 0 -1.469539 7.890091 5.802526 17 6 0 -2.182042 7.279747 8.045872 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977929 4.697896 11.268855 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112240 6.373098 10.060936 22 6 0 0.817136 5.799476 10.912008 23 6 0 2.015265 5.289633 10.393451 24 6 0 2.268036 5.364729 9.017983 25 6 0 1.329371 5.937668 8.174898 26 6 0 0.057225 9.651101 2.724516 27 6 0 1.174563 9.305656 1.964298 28 6 0 1.282506 9.740917 0.652581 29 6 0 0.310010 10.521378 0.047559 30 6 0 -0.809299 10.873658 0.794001 31 6 0 -0.914879 10.437472 2.104076 32 1 0 3.984009 11.826377 6.150836 33 1 0 0.881893 12.566844 3.480807 34 1 0 0.929519 8.011454 5.323503 35 1 0 -2.212380 8.964095 4.134467 36 1 0 -2.732101 7.071753 8.952300 37 1 0 -1.024569 6.785424 10.479737 38 1 0 0.627182 5.750451 11.978810 39 1 0 3.196481 4.971567 8.617824 40 1 0 1.520131 5.990686 7.108889 41 1 0 1.954778 8.699924 2.408046 42 1 0 0.430086 10.843354 -0.980672 43 1 0 -1.602568 11.481863 0.373419 44 1 0 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6.321462 9.527365 4.987032 5.904113 18 C 2.541438 6.340812 8.784343 4.085921 5.319632 19 C 8.185959 11.573501 12.272712 7.996026 9.149136 20 C 3.980823 7.627110 9.487870 4.765582 6.028467 21 C 4.697829 8.716342 10.843341 6.088796 7.024735 22 C 6.071531 9.943531 11.643322 6.976348 7.934538 23 C 6.761467 10.213687 11.229752 6.781300 7.979704 24 C 6.292360 9.306065 9.926458 5.622795 7.116159 25 C 4.977435 7.985118 8.984944 4.483991 6.091814 26 C 5.256070 2.374137 3.622685 2.353700 3.021118 27 C 6.417413 3.623392 2.346040 2.642864 3.658172 28 C 7.585883 4.077849 1.340744 4.028139 4.679495 29 C 7.827605 3.615557 2.348916 4.940201 5.158398 30 C 6.911251 2.342795 3.606130 4.791651 4.725806 31 C 5.591032 1.354064 4.064782 3.681010 3.695394 32 H 7.961164 6.948747 6.857950 4.775339 3.121047 33 H 6.793508 3.460652 4.977370 4.253080 2.136264 34 H 4.123366 4.779629 5.735200 0.975461 3.193148 35 H 2.838206 2.280768 6.221132 3.353830 4.118529 36 H 2.449560 7.230851 10.606883 6.051090 6.828149 37 H 4.422069 8.723800 11.369367 6.590022 7.276505 38 H 6.770046 10.806087 12.691794 7.998605 8.785161 39 H 7.118076 9.748694 9.769007 5.809846 7.443242 40 H 4.919149 7.364757 7.974867 3.631043 5.590302 41 H 6.557861 4.511602 2.590678 2.242623 3.761671 42 H 8.861471 4.503951 2.591667 5.984010 6.127540 43 H 7.349198 2.553720 4.506499 5.761041 5.458668 44 H 4.156969 2.309375 6.129582 3.357636 2.073871 45 H 3.483378 3.833418 6.766260 2.730058 2.039103 46 H 4.209344 4.649943 5.476529 2.608512 5.161660 47 H 3.466483 4.391127 6.573754 3.933048 5.952801 48 H 4.608303 3.474431 4.879188 3.346282 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409636 6.401515 0.000000 9 N 9.149581 11.217028 7.629068 0.000000 10 C 1.320579 1.357134 5.698258 9.902584 0.000000 11 C 2.202393 1.319529 5.646964 11.309393 2.083590 12 C 2.426117 3.598540 3.370293 10.045089 3.464985 13 C 3.299065 4.401201 2.971499 10.015626 4.285093 14 C 4.598568 5.887865 2.477498 10.048370 5.715636 15 C 5.728491 6.915859 3.170405 10.356457 6.767162 16 C 4.683765 6.410880 1.303407 8.889196 5.954822 17 C 5.986435 8.013319 2.305159 7.757095 7.302863 18 C 5.199787 7.333545 1.377326 6.859997 6.501415 19 C 8.212881 10.341259 6.483990 1.162038 9.051920 20 C 5.586497 7.825169 2.460863 5.391118 6.800031 21 C 6.496921 8.754524 3.730219 4.829992 7.667275 22 C 7.223566 9.472736 4.874599 3.508028 8.282056 23 C 7.153929 9.352076 5.086559 2.591445 8.114402 24 C 6.333299 8.483407 4.247800 3.510766 7.293758 25 C 5.497731 7.681002 2.867045 4.833028 6.595615 26 C 4.046151 4.374293 4.428892 11.355113 4.672032 27 C 4.425008 4.466757 5.189291 11.529598 4.794694 28 C 5.516577 5.054156 6.538649 12.845462 5.653759 29 C 6.208689 5.531411 7.209824 13.931131 6.336047 30 C 5.945551 5.452643 6.688141 13.797030 6.243210 31 C 4.932904 4.895927 5.361834 12.574543 5.462016 32 H 2.099364 2.149293 6.311765 9.590178 1.081614 33 H 3.231098 2.147082 6.148209 12.258964 3.143907 34 H 3.201828 4.964675 1.937978 8.169617 4.325843 35 H 5.080482 6.137191 3.321330 10.944400 6.141040 36 H 6.853725 8.903606 3.348551 7.711440 8.154759 37 H 6.862306 9.081702 4.070847 5.633876 8.060696 38 H 8.054116 10.286663 5.833982 3.487585 9.081678 39 H 6.598337 8.626100 4.888255 3.493142 7.434369 40 H 5.089087 7.160006 2.518048 5.648465 6.162189 41 H 4.207417 4.510714 4.934043 10.724501 4.581915 42 H 7.157989 6.259548 8.283496 14.934049 7.164502 43 H 6.741355 6.134153 7.447119 14.706840 7.016228 44 H 3.253876 3.964119 4.089463 10.979833 4.115339 45 H 2.503594 4.182480 2.757606 9.222773 3.736334 46 H 5.620931 6.929853 2.987810 9.629782 6.638850 47 H 6.624322 7.908855 3.466993 10.530750 7.727016 48 H 6.082206 6.931860 4.177769 11.319933 6.979255 11 12 13 14 15 11 C 0.000000 12 C 2.523571 0.000000 13 C 3.370254 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877238 3.914919 2.558623 1.532847 0.000000 16 C 5.440088 2.965334 2.519975 1.503001 2.479399 17 C 7.201101 4.781621 4.814273 3.912139 4.671076 18 C 6.654106 4.379664 4.269157 3.668532 4.344413 19 C 10.347395 8.967274 8.931529 8.917522 9.256040 20 C 7.363524 5.360695 5.283153 4.931261 5.474576 21 C 8.356919 6.405074 6.528744 6.143635 6.764493 22 C 9.233437 7.485492 7.595831 7.341340 7.878815 23 C 9.229275 7.676555 7.630751 7.540172 7.927126 24 C 8.337880 6.830229 6.598492 6.595053 6.865499 25 C 7.362358 5.630353 5.342161 5.233172 5.556352 26 C 3.298430 2.513577 1.523528 2.534453 2.996346 27 C 3.698451 3.578587 2.531649 3.620540 3.664081 28 C 4.368058 4.719050 3.806487 4.768238 4.659171 29 C 4.692154 5.078044 4.349579 5.121791 5.098801 30 C 4.377434 4.391278 3.848008 4.420003 4.640077 31 C 3.687265 3.108496 2.562035 3.122623 3.617291 32 H 3.127963 4.450960 5.212211 6.617680 7.616839 33 H 1.081243 2.861087 3.568682 4.865847 5.897341 34 H 4.335517 2.645418 1.922150 2.490588 3.086368 35 H 4.918220 2.741256 2.168081 1.093866 2.154941 36 H 8.121823 5.739970 5.873596 4.948499 5.670573 37 H 8.604455 6.557679 6.819686 6.309637 7.042758 38 H 10.074233 8.348379 8.558705 8.273514 8.858484 39 H 8.582821 7.287310 6.940319 7.071505 7.207853 40 H 6.806377 5.139019 4.622409 4.606703 4.783166 41 H 3.970058 3.816289 2.721735 3.860950 3.815905 42 H 5.524756 6.125768 5.433381 6.173118 6.063904 43 H 5.035335 5.072336 4.697070 5.094410 5.353361 44 H 2.733564 1.091619 2.187427 2.819844 4.228804 45 H 3.303257 1.091623 2.176916 2.727262 4.170429 46 H 6.043563 4.214330 2.777251 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861837 4.238082 2.825265 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716788 1.401857 22 C 5.975480 4.404657 3.772650 2.451499 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941203 3.761913 2.452558 2.423086 25 C 4.156200 3.761362 2.484649 3.718515 1.401197 26 C 3.860870 6.241352 5.754904 10.299053 6.765071 27 C 4.871046 7.235789 6.555914 10.538423 7.375725 28 C 6.125459 8.527673 7.908388 11.874838 8.755640 29 C 6.573440 8.982846 8.551299 12.920845 9.549411 30 C 5.867105 8.209157 7.960239 12.736000 9.093681 31 C 4.524968 6.847035 6.606921 11.493035 7.764080 32 H 6.734750 7.891971 7.002984 8.832982 7.088788 33 H 5.726398 7.627641 7.211643 11.267981 8.068058 34 H 2.449424 4.198632 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214037 6.603490 2.937947 37 H 4.826446 2.740035 2.728142 4.582627 2.161684 38 H 6.864458 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674065 3.406856 40 H 3.775242 4.030595 2.683483 4.593670 2.150349 41 H 4.889200 7.135494 6.279334 9.776349 6.912613 42 H 7.638201 10.049926 9.628217 13.939479 10.620298 43 H 6.511047 8.766990 8.659816 13.627681 9.867904 44 H 3.387572 5.143056 5.010766 9.886221 6.130944 45 H 2.546518 3.913592 3.528538 8.130972 4.476570 46 H 2.764272 4.797614 4.187035 8.566532 5.081482 47 H 2.690363 4.481617 4.391708 9.422120 5.575194 48 H 3.434141 5.704542 5.400858 10.235464 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037232 9.080061 9.037084 7.928960 6.716741 27 C 8.706969 9.616785 9.374744 8.153591 7.066743 28 C 10.089830 11.000335 10.734775 9.492220 8.429243 29 C 10.846855 11.857057 11.718214 10.530594 9.386327 30 C 10.325552 11.435326 11.459011 10.365914 9.133211 31 C 8.970786 10.103987 10.188215 9.146900 7.882878 32 H 7.861705 8.307911 8.037709 7.274476 6.769108 33 H 9.091143 10.051080 10.100840 9.189786 8.135152 34 H 5.119839 6.011395 5.855896 4.737717 3.548369 35 H 6.800507 8.070182 8.399377 7.541770 6.166712 36 H 2.929312 4.249263 5.271656 5.283902 4.287897 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407005 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143787 1.084239 41 H 8.261562 9.056721 8.683342 7.410325 6.424778 42 H 11.924530 12.923867 12.756460 11.548441 10.425878 43 H 11.052988 12.215005 12.322072 11.275167 10.009867 44 H 7.096905 8.254992 8.566861 7.787631 6.550952 45 H 5.418830 6.521259 6.821035 6.100073 4.907597 46 H 6.437412 7.422771 7.300734 6.143325 4.914395 47 H 6.772014 7.925761 8.079178 7.113937 5.803937 48 H 7.827756 8.929300 8.928953 7.816111 6.534937 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647223 5.636854 6.471326 7.242326 7.251149 33 H 3.123077 3.608435 4.018110 4.037100 3.598047 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048802 4.095581 36 H 7.295113 8.311709 9.598272 10.022413 9.203776 37 H 8.338215 9.148794 10.518104 11.161039 10.515392 38 H 10.058921 10.640937 12.026501 12.853680 12.385907 39 H 8.153775 8.194015 9.479193 10.610446 10.587406 40 H 5.895885 6.129865 7.470248 8.476670 8.315495 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164872 1.084472 44 H 2.730379 3.975648 4.912011 4.967088 4.035602 45 H 3.459160 4.487461 5.711465 6.131594 5.426064 46 H 3.320648 3.653158 4.737578 5.443660 5.226029 47 H 4.006110 4.725816 5.640493 5.962557 5.409017 48 H 2.663563 3.188113 3.927902 4.238657 3.852735 31 32 33 34 35 31 C 0.000000 32 H 6.504185 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956615 4.914201 0.000000 35 H 2.824330 7.117138 4.793913 3.491828 0.000000 36 H 7.844012 8.692571 8.555361 5.240102 5.202170 37 H 9.137898 8.320844 9.276013 5.648748 6.813219 38 H 11.038863 9.063689 10.896979 7.035386 8.940041 39 H 9.445015 7.327664 9.456981 5.023204 8.080628 40 H 7.123997 6.406547 7.537650 2.760421 5.623165 41 H 3.368442 5.282136 4.153909 3.166233 4.518354 42 H 3.389592 8.028393 4.804096 6.929048 6.056310 43 H 2.135144 8.044071 4.123783 6.554276 4.566893 44 H 2.794772 5.150976 2.700710 3.634144 2.571262 45 H 4.099356 4.583043 3.797443 2.546995 3.019459 46 H 4.247874 7.381630 6.215910 2.660794 3.061638 47 H 4.429014 8.571901 6.826806 3.898466 2.516651 48 H 3.068096 7.874352 5.718249 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308834 0.000000 38 H 4.710667 2.458998 0.000000 39 H 6.298471 4.957222 4.301649 0.000000 40 H 4.759028 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814420 10.102545 7.348729 5.443051 42 H 11.085501 12.244336 13.925684 11.587146 9.496187 43 H 9.711957 11.159224 13.134153 11.549244 9.234220 44 H 6.034624 7.108966 9.064626 8.301747 6.104132 45 H 4.819531 5.519825 7.341684 6.672039 4.591699 46 H 5.809209 6.874055 8.448862 6.369941 4.033774 47 H 5.372313 6.959510 8.856114 7.532525 5.145997 48 H 6.701099 8.107864 9.919504 8.081799 5.695887 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966549 4.514992 0.000000 45 H 4.563344 7.190332 6.075219 1.773788 0.000000 46 H 3.492209 6.400030 6.061598 4.762855 4.396055 47 H 4.894147 6.877858 5.989439 4.917829 4.818016 48 H 3.550420 5.136685 4.551150 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150471801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000029 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000564 -0.000001117 -0.000000671 2 9 0.000000024 -0.000000185 -0.000000282 3 9 0.000001217 0.000001279 0.000000338 4 8 0.000000834 0.000000259 -0.000000663 5 7 -0.000001357 0.000001018 0.000000144 6 7 -0.000000125 0.000000164 0.000000824 7 7 -0.000000763 0.000000820 0.000001271 8 7 -0.000000466 -0.000000156 -0.000000810 9 7 -0.000000346 -0.000000136 -0.000000098 10 6 -0.000000559 0.000000715 0.000001110 11 6 -0.000000931 -0.000000288 0.000001027 12 6 -0.000000167 -0.000000846 -0.000000144 13 6 -0.000000629 0.000001306 0.000000037 14 6 0.000000340 -0.000000392 -0.000000595 15 6 0.000000793 -0.000000222 -0.000000335 16 6 0.000000909 -0.000000613 -0.000000342 17 6 -0.000000216 -0.000000649 -0.000001062 18 6 -0.000000097 -0.000001019 0.000000074 19 6 -0.000000152 -0.000000308 0.000000062 20 6 -0.000000107 -0.000000551 -0.000000244 21 6 -0.000000432 -0.000000790 -0.000000870 22 6 0.000000169 -0.000000983 -0.000000470 23 6 -0.000000539 -0.000000226 0.000000009 24 6 -0.000000141 -0.000000058 -0.000000011 25 6 0.000000125 -0.000000221 -0.000000099 26 6 0.000000591 0.000000055 0.000000230 27 6 0.000000563 0.000000719 0.000000404 28 6 0.000000058 0.000001250 0.000000747 29 6 0.000000919 0.000000692 0.000000118 30 6 0.000000352 0.000000411 0.000000236 31 6 -0.000000055 0.000000591 0.000000088 32 1 -0.000000897 0.000000824 0.000001276 33 1 -0.000000609 0.000000523 0.000000797 34 1 0.000000026 -0.000000133 0.000000767 35 1 0.000000069 -0.000000420 -0.000000395 36 1 -0.000000203 -0.000001331 -0.000000806 37 1 -0.000000588 -0.000001059 -0.000000538 38 1 -0.000000578 -0.000000931 -0.000000417 39 1 0.000000191 0.000000193 0.000000109 40 1 0.000000214 0.000000042 -0.000000188 41 1 0.000000631 0.000000881 0.000000336 42 1 0.000000729 0.000001017 0.000000446 43 1 0.000000279 0.000000314 0.000000114 44 1 -0.000000510 -0.000000175 0.000000007 45 1 -0.000000594 -0.000000126 0.000000328 46 1 0.000000850 0.000000113 -0.000000552 47 1 0.000000812 -0.000000359 -0.000000853 48 1 0.000000929 0.000000108 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 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 0.000000795 RMS 0.000000155 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 60 DE= -1.05D-11 DEPred=-2.56D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00243 0.00318 0.00366 0.00775 Eigenvalues --- 0.00931 0.00996 0.01376 0.01489 0.01641 Eigenvalues --- 0.01804 0.01885 0.02035 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02204 0.02212 0.02219 0.02235 0.02241 Eigenvalues --- 0.02252 0.02261 0.02272 0.02275 0.02369 Eigenvalues --- 0.02406 0.02494 0.02589 0.03171 0.04482 Eigenvalues --- 0.04749 0.04913 0.05160 0.05412 0.05567 Eigenvalues --- 0.05618 0.05978 0.06508 0.06862 0.07220 Eigenvalues --- 0.07673 0.08352 0.08951 0.09623 0.12692 Eigenvalues --- 0.14887 0.15316 0.15862 0.15906 0.15930 Eigenvalues --- 0.15988 0.15999 0.16003 0.16006 0.16007 Eigenvalues --- 0.16018 0.16104 0.16121 0.16810 0.18606 Eigenvalues --- 0.19309 0.19598 0.21086 0.21866 0.21995 Eigenvalues --- 0.22196 0.22925 0.22957 0.23522 0.23716 Eigenvalues --- 0.23937 0.24361 0.24615 0.24900 0.24963 Eigenvalues --- 0.25036 0.25156 0.25344 0.25857 0.26824 Eigenvalues --- 0.28128 0.29259 0.30270 0.30537 0.31257 Eigenvalues --- 0.33033 0.33762 0.33945 0.34451 0.34517 Eigenvalues --- 0.34603 0.34705 0.34806 0.35139 0.35336 Eigenvalues --- 0.35420 0.35470 0.35483 0.35503 0.35518 Eigenvalues --- 0.35754 0.35951 0.36040 0.36253 0.36674 Eigenvalues --- 0.39278 0.39803 0.41401 0.42109 0.42417 Eigenvalues --- 0.43093 0.44434 0.45368 0.45595 0.46745 Eigenvalues --- 0.46935 0.47090 0.47523 0.47844 0.47954 Eigenvalues --- 0.48154 0.48866 0.50077 0.50494 0.52190 Eigenvalues --- 0.52731 0.53917 0.54457 0.56275 0.59513 Eigenvalues --- 0.63458 0.66667 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.62010247D-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: 0.36484 0.63516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 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-3.13431 0.00000 -0.00000 0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D100 0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 -0.00000 0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.328929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115173 11.191254 5.098502 6 7 0 2.098572 10.919095 5.979710 7 7 0 2.727762 12.578483 4.577370 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215555 11.981487 10 6 0 3.039448 11.775693 5.626272 11 6 0 1.508610 12.177245 4.271045 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802524 17 6 0 -2.182036 7.279765 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697879 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112221 6.373133 10.060941 22 6 0 0.817152 5.799508 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364680 9.017977 25 6 0 1.329350 5.937624 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984010 11.826390 6.150793 33 1 0 0.881836 12.566876 3.480837 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964079 4.134460 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024533 6.785495 10.479745 38 1 0 0.627213 5.750513 11.978819 39 1 0 3.196441 4.971484 8.617815 40 1 0 1.520096 5.990613 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602561 11.481863 0.373420 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464712 6.500489 3.634450 47 1 0 -2.240782 6.497989 3.633349 48 1 0 -1.355309 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904227 5.598980 2.832829 0.000000 6 N 5.897996 5.201973 6.229327 3.087745 1.348211 7 N 7.617666 5.368581 5.632446 4.462118 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344969 12.690847 13.175350 9.030893 10.150117 10 C 7.183263 5.873627 6.196090 4.046333 2.079170 11 C 6.594933 4.059613 5.214796 3.773702 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085921 5.319630 19 C 8.185960 11.573505 12.272711 7.996028 9.149152 20 C 3.980823 7.627110 9.487870 4.765583 6.028471 21 C 4.697830 8.716331 10.843329 6.088784 7.024712 22 C 6.071532 9.943523 11.643311 6.976339 7.934523 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292359 9.306077 9.926469 5.622810 7.116199 25 C 4.977434 7.985131 8.984956 4.484008 6.091854 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961163 6.948733 6.857893 4.775334 3.121048 33 H 6.793473 3.460634 4.977413 4.253111 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723779 11.369346 6.590001 7.276457 38 H 6.770049 10.806073 12.691776 7.998590 8.785131 39 H 7.118074 9.748715 9.769029 5.809872 7.443304 40 H 4.919146 7.364780 7.974892 3.631078 5.590370 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073868 45 H 3.483359 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608508 5.161663 47 H 3.466504 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879194 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149606 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698275 9.902625 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299056 4.401203 2.971500 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170398 10.356446 6.767157 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986433 8.013306 2.305159 7.757096 7.302860 18 C 5.199796 7.333551 1.377326 6.859997 6.501427 19 C 8.212905 10.341297 6.483990 1.162038 9.051959 20 C 5.586511 7.825184 2.460863 5.391118 6.800051 21 C 6.496908 8.754508 3.730217 4.829993 7.667266 22 C 7.223560 9.472731 4.874597 3.508029 8.282056 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333349 8.483473 4.247802 3.510766 7.293824 25 C 5.497780 7.681063 2.867047 4.833027 6.595677 26 C 4.046129 4.374285 4.428893 11.355115 4.672012 27 C 4.424975 4.466749 5.189292 11.529597 4.794664 28 C 5.516540 5.054139 6.538650 12.845461 5.653721 29 C 6.208658 5.531387 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243179 31 C 4.932886 4.895908 5.361836 12.574545 5.461994 32 H 2.099364 2.149293 6.311785 9.590229 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201826 4.964693 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903586 3.348550 7.711438 8.154752 37 H 6.862270 9.081654 4.070842 5.633877 8.060659 38 H 8.054095 10.286638 5.833980 3.487586 9.081659 39 H 6.598408 8.626197 4.888258 3.493139 7.434463 40 H 5.089164 7.160099 2.518053 5.648465 6.162281 41 H 4.207382 4.510715 4.934045 10.724500 4.581887 42 H 7.157956 6.259522 8.283498 14.934048 7.164462 43 H 6.741334 6.134124 7.447121 14.706841 7.016199 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620921 6.929863 2.987800 9.629768 6.638846 47 H 6.624318 7.908857 3.466988 10.530741 7.727014 48 H 6.082191 6.931858 4.177762 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781599 4.814266 3.912139 4.671083 18 C 6.654104 4.379654 4.269154 3.668532 4.344413 19 C 10.347420 8.967276 8.931531 8.917521 9.256030 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356895 6.405047 6.528731 6.143631 6.764494 22 C 9.233423 7.485472 7.595821 7.341337 7.878814 23 C 9.229295 7.676555 7.630752 7.540171 7.927118 24 C 8.337931 6.830248 6.598505 6.595054 6.865484 25 C 7.362407 5.630373 5.342175 5.233173 5.556338 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768240 4.659179 29 C 4.692149 5.078043 4.349579 5.121794 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121794 5.739947 5.873587 4.948500 5.670583 37 H 8.604402 6.557633 6.819662 6.309630 7.042764 38 H 10.074201 8.348347 8.558688 8.273509 8.858485 39 H 8.582900 7.287345 6.940342 7.071508 7.207834 40 H 6.806456 5.139061 4.622438 4.606707 4.783144 41 H 3.970074 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606919 11.493038 7.764080 32 H 6.734758 7.891975 7.003001 8.833030 7.088816 33 H 5.726392 7.627612 7.211636 11.268003 8.068060 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627683 9.867904 44 H 3.387560 5.143027 5.010751 9.886220 6.130933 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481633 4.391712 9.422112 5.575194 48 H 3.434141 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706956 9.616774 9.374744 8.153603 7.066756 28 C 10.089817 11.000324 10.734775 9.492231 8.429256 29 C 10.846843 11.857047 11.718214 10.530605 9.386339 30 C 10.325541 11.435317 11.459012 10.365925 9.133223 31 C 8.970774 10.103978 10.188216 9.146912 7.882891 32 H 7.861703 8.307919 8.037752 7.274551 6.769178 33 H 9.091115 10.051062 10.100857 9.189834 8.135196 34 H 5.119827 6.011386 5.855897 4.737730 3.548385 35 H 6.800503 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410338 6.424792 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214996 12.322073 11.275178 10.009878 44 H 7.096874 8.254967 8.566857 7.787645 6.550966 45 H 5.418800 6.521236 6.821033 6.100090 4.907617 46 H 6.437411 7.422767 7.300722 6.143306 4.914376 47 H 6.772024 7.925768 8.079172 7.113919 5.803919 48 H 7.827755 8.929297 8.928944 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471277 7.242279 7.251113 33 H 3.123098 3.608472 4.018146 4.037122 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148772 10.518082 11.161018 10.515371 38 H 10.058904 10.640920 12.026483 12.853664 12.385891 39 H 8.153797 8.194037 9.479214 10.610467 10.587427 40 H 5.895911 6.129892 7.470273 8.476694 8.315518 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956620 4.914225 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692573 8.555323 5.240098 5.202169 37 H 9.137876 8.320814 9.275954 5.648728 6.813212 38 H 11.038847 9.063678 10.896942 7.035372 8.940037 39 H 9.445037 7.327769 9.457057 5.023226 8.080633 40 H 7.124021 6.406644 7.537725 2.760457 5.623170 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028342 4.804117 6.929047 6.056313 43 H 2.135144 8.044036 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583053 3.797436 2.546994 3.019468 46 H 4.247883 7.381621 6.215935 2.660788 3.061638 47 H 4.429020 8.571897 6.826815 3.898463 2.516649 48 H 3.068105 7.874335 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348753 5.443081 42 H 11.085499 12.244316 13.925667 11.587167 9.496210 43 H 9.711951 11.159202 13.134137 11.549264 9.234242 44 H 6.034592 7.108916 9.064591 8.301777 6.104166 45 H 4.819506 5.519775 7.341649 6.672071 4.591740 46 H 5.809218 6.874060 8.448861 6.369916 4.033744 47 H 5.372333 6.959531 8.856127 7.532497 5.145964 48 H 6.701109 8.107867 9.919503 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400043 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818019 48 H 3.550421 5.136695 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152838849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000017 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3116 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2612 2492. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000090 -0.000001020 -0.000000735 2 9 -0.000000031 -0.000000159 -0.000000113 3 9 0.000000904 0.000001369 0.000000552 4 8 0.000000233 0.000000308 0.000000186 5 7 -0.000000686 0.000000139 0.000000683 6 7 -0.000000679 0.000000403 0.000000679 7 7 -0.000000701 0.000000699 0.000001280 8 7 0.000000086 -0.000000342 -0.000000417 9 7 -0.000000282 -0.000000166 0.000000002 10 6 -0.000000835 0.000000713 0.000000967 11 6 -0.000000601 0.000000453 0.000000791 12 6 -0.000000388 -0.000000034 0.000000215 13 6 0.000000116 0.000000067 0.000000022 14 6 0.000000253 -0.000000233 -0.000000357 15 6 0.000000757 -0.000000092 -0.000000561 16 6 0.000000113 -0.000000517 -0.000000452 17 6 -0.000000288 -0.000001026 -0.000000695 18 6 -0.000000150 -0.000000631 -0.000000499 19 6 -0.000000235 -0.000000264 -0.000000064 20 6 -0.000000140 -0.000000567 -0.000000331 21 6 -0.000000417 -0.000000840 -0.000000387 22 6 -0.000000443 -0.000000745 -0.000000333 23 6 -0.000000188 -0.000000372 -0.000000150 24 6 0.000000088 -0.000000092 -0.000000078 25 6 0.000000112 -0.000000182 -0.000000239 26 6 0.000000260 0.000000382 0.000000107 27 6 0.000000519 0.000000754 0.000000297 28 6 0.000000698 0.000000977 0.000000389 29 6 0.000000590 0.000000854 0.000000308 30 6 0.000000368 0.000000448 0.000000144 31 6 0.000000228 0.000000217 0.000000044 32 1 -0.000001000 0.000000786 0.000001244 33 1 -0.000000652 0.000000472 0.000000676 34 1 0.000000165 0.000000197 -0.000000005 35 1 0.000000156 -0.000000419 -0.000000452 36 1 -0.000000340 -0.000001304 -0.000000862 37 1 -0.000000584 -0.000001129 -0.000000558 38 1 -0.000000639 -0.000000955 -0.000000382 39 1 0.000000233 0.000000213 0.000000023 40 1 0.000000287 0.000000040 -0.000000168 41 1 0.000000576 0.000000881 0.000000356 42 1 0.000000738 0.000001038 0.000000377 43 1 0.000000302 0.000000325 0.000000070 44 1 -0.000000522 -0.000000195 0.000000131 45 1 -0.000000533 -0.000000261 0.000000137 46 1 0.000000872 0.000000089 -0.000000480 47 1 0.000000874 -0.000000344 -0.000000841 48 1 0.000000895 0.000000064 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000020 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 61 DE= -2.59D-11 DEPred=-5.33D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00204 0.00235 0.00314 0.00361 0.00772 Eigenvalues --- 0.00942 0.01013 0.01345 0.01519 0.01643 Eigenvalues --- 0.01804 0.01886 0.02034 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02251 0.02261 0.02270 0.02274 0.02381 Eigenvalues --- 0.02402 0.02490 0.02580 0.03162 0.04459 Eigenvalues --- 0.04752 0.04866 0.05161 0.05433 0.05568 Eigenvalues --- 0.05624 0.06006 0.06517 0.06885 0.07370 Eigenvalues --- 0.07748 0.08356 0.08944 0.09623 0.12716 Eigenvalues --- 0.14920 0.15400 0.15859 0.15904 0.15932 Eigenvalues --- 0.15991 0.15999 0.16003 0.16007 0.16007 Eigenvalues --- 0.16018 0.16107 0.16122 0.16800 0.18727 Eigenvalues --- 0.19293 0.19858 0.20979 0.21796 0.21947 Eigenvalues --- 0.22201 0.22883 0.22954 0.23498 0.23717 Eigenvalues --- 0.23938 0.24507 0.24617 0.24912 0.24959 Eigenvalues --- 0.25031 0.25138 0.25360 0.25858 0.26791 Eigenvalues --- 0.28123 0.29263 0.30378 0.30641 0.31366 Eigenvalues --- 0.33120 0.33699 0.33888 0.34450 0.34515 Eigenvalues --- 0.34602 0.34705 0.34806 0.35157 0.35334 Eigenvalues --- 0.35420 0.35469 0.35482 0.35506 0.35510 Eigenvalues --- 0.35755 0.35958 0.36057 0.36230 0.36662 Eigenvalues --- 0.39249 0.39757 0.41430 0.42067 0.42430 Eigenvalues --- 0.43167 0.44425 0.45308 0.45592 0.46785 Eigenvalues --- 0.46940 0.47092 0.47597 0.47911 0.48008 Eigenvalues --- 0.48175 0.48960 0.50104 0.50811 0.52367 Eigenvalues --- 0.52935 0.53874 0.54481 0.56300 0.59516 Eigenvalues --- 0.63601 0.67013 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.79312367D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89868 0.10132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91282 0.00000 -0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 0.00000 1.89670 A21 1.91951 0.00000 -0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A43 2.10796 0.00000 -0.00000 0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 0.00000 2.09765 A53 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07656 A54 2.09103 0.00000 -0.00000 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0.00000 -0.00072 D115 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.684896D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973202 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191252 5.098503 6 7 0 2.098570 10.919092 5.979714 7 7 0 2.727767 12.578477 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758853 4.215561 11.981487 10 6 0 3.039449 11.775688 5.626277 11 6 0 1.508616 12.177241 4.271045 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182037 7.279763 8.045876 18 6 0 -0.861748 7.036276 7.768036 19 6 0 2.977924 4.697884 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112223 6.373131 10.060940 22 6 0 0.817152 5.799506 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268015 5.364686 9.017977 25 6 0 1.329352 5.937628 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914876 10.437471 2.104076 32 1 0 3.984009 11.826385 6.150801 33 1 0 0.881845 12.566872 3.480834 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732093 7.071778 8.952308 37 1 0 -1.024536 6.785489 10.479744 38 1 0 0.627211 5.750509 11.978818 39 1 0 3.196446 4.971493 8.617815 40 1 0 1.520099 5.990621 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430101 10.843366 -0.980665 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937595 11.088656 4.821832 45 1 0 -0.264827 10.108362 6.138164 46 1 0 -0.464714 6.500490 3.634448 47 1 0 -2.240784 6.497990 3.633348 48 1 0 -1.355312 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431369 3.904229 5.598981 2.832828 0.000000 6 N 5.897995 5.201975 6.229332 3.087746 1.348211 7 N 7.617668 5.368585 5.632447 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344969 12.690846 13.175349 9.030892 10.150112 10 C 7.183263 5.873630 6.196095 4.046332 2.079170 11 C 6.594936 4.059617 5.214794 3.773698 1.345978 12 C 4.082278 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340810 8.784344 4.085921 5.319628 19 C 8.185960 11.573504 12.272710 7.996027 9.149147 20 C 3.980823 7.627110 9.487869 4.765582 6.028469 21 C 4.697831 8.716332 10.843329 6.088785 7.024712 22 C 6.071533 9.943523 11.643312 6.976339 7.934521 23 C 6.761468 10.213689 11.229750 6.781302 7.979713 24 C 6.292359 9.306076 9.926467 5.622807 7.116192 25 C 4.977434 7.985129 8.984954 4.484006 6.091847 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948736 6.857899 4.775333 3.121048 33 H 6.793478 3.460638 4.977407 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193154 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723780 11.369347 6.590002 7.276459 38 H 6.770049 10.806074 12.691777 7.998591 8.785131 39 H 7.118075 9.748713 9.769026 5.809869 7.443296 40 H 4.919146 7.364777 7.974889 3.631075 5.590362 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156943 2.309377 6.129582 3.357636 2.073869 45 H 3.483360 3.833423 6.766256 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608509 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879194 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401528 0.000000 9 N 9.149598 11.217058 7.629068 0.000000 10 C 1.320579 1.357134 5.698271 9.902614 0.000000 11 C 2.202392 1.319530 5.646973 11.309413 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356448 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986430 8.013305 2.305159 7.757096 7.302858 18 C 5.199792 7.333548 1.377326 6.859997 6.501422 19 C 8.212898 10.341287 6.483990 1.162038 9.051948 20 C 5.586505 7.825179 2.460863 5.391118 6.800045 21 C 6.496905 8.754505 3.730217 4.829993 7.667261 22 C 7.223556 9.472726 4.874598 3.508029 8.282050 23 C 7.153944 9.352100 5.086559 2.591445 8.114427 24 C 6.333339 8.483461 4.247802 3.510766 7.293812 25 C 5.497771 7.681053 2.867047 4.833027 6.595666 26 C 4.046132 4.374286 4.428893 11.355114 4.672015 27 C 4.424979 4.466750 5.189292 11.529596 4.794667 28 C 5.516544 5.054141 6.538650 12.845460 5.653726 29 C 6.208662 5.531391 7.209826 13.931130 6.336015 30 C 5.945531 5.452622 6.688143 13.797030 6.243184 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311780 9.590216 1.081614 33 H 3.231099 2.147082 6.148216 12.258983 3.143907 34 H 3.201824 4.964689 1.937980 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903586 3.348550 7.711438 8.154750 37 H 6.862269 9.081655 4.070842 5.633877 8.060658 38 H 8.054092 10.286635 5.833980 3.487586 9.081655 39 H 6.598397 8.626183 4.888258 3.493139 7.434448 40 H 5.089153 7.160086 2.518052 5.648465 6.162268 41 H 4.207385 4.510713 4.934044 10.724499 4.581890 42 H 7.157960 6.259526 8.283498 14.934047 7.164468 43 H 6.741338 6.134130 7.447121 14.706840 7.016204 44 H 3.253881 3.964115 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620921 6.929861 2.987801 9.629770 6.638845 47 H 6.624317 7.908856 3.466989 10.530743 7.727013 48 H 6.082192 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654102 4.379655 4.269154 3.668532 4.344413 19 C 10.347413 8.967274 8.931530 8.917521 9.256032 20 C 7.363527 5.360689 5.283152 4.931261 5.474573 21 C 8.356895 6.405049 6.528732 6.143631 6.764494 22 C 9.233421 7.485473 7.595821 7.341337 7.878814 23 C 9.229289 7.676554 7.630751 7.540171 7.927119 24 C 8.337923 6.830245 6.598503 6.595054 6.865486 25 C 7.362399 5.630370 5.342174 5.233173 5.556339 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121793 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108496 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865851 5.897355 34 H 4.335531 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739949 5.873588 4.948500 5.670583 37 H 8.604405 6.557637 6.819664 6.309631 7.042764 38 H 10.074200 8.348349 8.558689 8.273510 8.858486 39 H 8.582888 7.287341 6.940340 7.071508 7.207836 40 H 6.806445 5.139057 4.622435 4.606706 4.783146 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847030 6.606920 11.493037 7.764080 32 H 6.734755 7.891971 7.002995 8.833017 7.088808 33 H 5.726393 7.627615 7.211636 11.267997 8.068058 34 H 2.449424 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387562 5.143031 5.010753 9.886220 6.130935 45 H 2.546515 3.913571 3.528528 8.130970 4.476563 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575194 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080051 9.037084 7.928970 6.716752 27 C 8.706956 9.616774 9.374743 8.153601 7.066754 28 C 10.089818 11.000324 10.734774 9.492229 8.429254 29 C 10.846844 11.857047 11.718213 10.530604 9.386338 30 C 10.325541 11.435317 11.459011 10.365924 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861697 8.307911 8.037740 7.274537 6.769165 33 H 9.091116 10.051061 10.100852 9.189826 8.135190 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410336 6.424790 42 H 11.924519 12.923857 12.756460 11.548450 10.425888 43 H 11.052978 12.214996 12.322072 11.275176 10.009877 44 H 7.096877 8.254970 8.566857 7.787644 6.550965 45 H 5.418802 6.521238 6.821033 6.100088 4.907615 46 H 6.437412 7.422768 7.300724 6.143308 4.914378 47 H 6.772024 7.925768 8.079173 7.113921 5.803921 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636819 6.471283 7.242286 7.251118 33 H 3.123096 3.608467 4.018141 4.037120 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338194 9.148773 10.518084 11.161019 10.515372 38 H 10.058905 10.640921 12.026484 12.853665 12.385892 39 H 8.153795 8.194035 9.479212 10.610465 10.587424 40 H 5.895908 6.129889 7.470270 8.476692 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956616 4.914221 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692569 8.555327 5.240098 5.202169 37 H 9.137878 8.320811 9.275959 5.648730 6.813212 38 H 11.038848 9.063671 10.896943 7.035372 8.940037 39 H 9.445034 7.327752 9.457046 5.023223 8.080633 40 H 7.124018 6.406630 7.537716 2.760453 5.623169 41 H 3.368442 5.282100 4.153946 3.166232 4.518356 42 H 3.389593 8.028349 4.804115 6.929047 6.056313 43 H 2.135144 8.044042 4.123778 6.554277 4.566895 44 H 2.794773 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019466 46 H 4.247883 7.381621 6.215932 2.660789 3.061638 47 H 4.429020 8.571897 6.826815 3.898464 2.516649 48 H 3.068104 7.874336 5.718265 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348750 5.443078 42 H 11.085499 12.244317 13.925668 11.587164 9.496208 43 H 9.711952 11.159204 13.134138 11.549262 9.234239 44 H 6.034597 7.108922 9.064594 8.301774 6.104163 45 H 4.819507 5.519779 7.341652 6.672068 4.591736 46 H 5.809217 6.874060 8.448862 6.369919 4.033747 47 H 5.372332 6.959530 8.856127 7.532501 5.145967 48 H 6.701108 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153521712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2602 2510. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000124 -0.000001003 -0.000000761 2 9 -0.000000026 -0.000000160 -0.000000128 3 9 0.000000912 0.000001370 0.000000547 4 8 0.000000211 0.000000344 0.000000133 5 7 -0.000000506 0.000000202 0.000000558 6 7 -0.000000727 0.000000364 0.000000751 7 7 -0.000000776 0.000000692 0.000001103 8 7 0.000000063 -0.000000362 -0.000000363 9 7 -0.000000249 -0.000000191 0.000000031 10 6 -0.000000863 0.000000647 0.000001048 11 6 -0.000000752 0.000000544 0.000000862 12 6 -0.000000379 -0.000000045 0.000000207 13 6 0.000000091 0.000000109 0.000000025 14 6 0.000000264 -0.000000252 -0.000000370 15 6 0.000000756 -0.000000107 -0.000000568 16 6 0.000000107 -0.000000502 -0.000000452 17 6 -0.000000220 -0.000001011 -0.000000711 18 6 -0.000000105 -0.000000663 -0.000000483 19 6 -0.000000356 -0.000000191 -0.000000171 20 6 -0.000000136 -0.000000560 -0.000000361 21 6 -0.000000396 -0.000000833 -0.000000400 22 6 -0.000000346 -0.000000770 -0.000000357 23 6 -0.000000173 -0.000000380 -0.000000130 24 6 0.000000037 -0.000000093 -0.000000022 25 6 0.000000124 -0.000000210 -0.000000205 26 6 0.000000291 0.000000361 0.000000123 27 6 0.000000512 0.000000758 0.000000301 28 6 0.000000671 0.000000990 0.000000390 29 6 0.000000611 0.000000849 0.000000306 30 6 0.000000366 0.000000453 0.000000138 31 6 0.000000216 0.000000212 0.000000046 32 1 -0.000000950 0.000000785 0.000001262 33 1 -0.000000596 0.000000454 0.000000751 34 1 0.000000158 0.000000166 0.000000037 35 1 0.000000163 -0.000000427 -0.000000446 36 1 -0.000000350 -0.000001308 -0.000000841 37 1 -0.000000597 -0.000001112 -0.000000553 38 1 -0.000000647 -0.000000939 -0.000000396 39 1 0.000000210 0.000000211 0.000000016 40 1 0.000000279 0.000000030 -0.000000160 41 1 0.000000577 0.000000881 0.000000355 42 1 0.000000737 0.000001037 0.000000384 43 1 0.000000303 0.000000322 0.000000071 44 1 -0.000000491 -0.000000223 0.000000150 45 1 -0.000000528 -0.000000242 0.000000124 46 1 0.000000868 0.000000091 -0.000000482 47 1 0.000000873 -0.000000348 -0.000000844 48 1 0.000000895 0.000000062 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000545 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 0.000000021 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 62 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00229 0.00245 0.00315 0.00366 0.00774 Eigenvalues --- 0.00936 0.01002 0.01361 0.01503 0.01642 Eigenvalues --- 0.01804 0.01885 0.02034 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02193 Eigenvalues --- 0.02204 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02252 0.02261 0.02271 0.02276 0.02388 Eigenvalues --- 0.02408 0.02491 0.02582 0.03171 0.04457 Eigenvalues --- 0.04748 0.04872 0.05158 0.05410 0.05569 Eigenvalues --- 0.05622 0.05985 0.06508 0.06885 0.07263 Eigenvalues --- 0.07689 0.08348 0.08947 0.09622 0.12706 Eigenvalues --- 0.14857 0.15336 0.15874 0.15892 0.15930 Eigenvalues --- 0.15989 0.15999 0.16002 0.16006 0.16007 Eigenvalues --- 0.16017 0.16105 0.16118 0.16797 0.18638 Eigenvalues --- 0.19308 0.19715 0.21063 0.21853 0.21953 Eigenvalues --- 0.22200 0.22916 0.22944 0.23527 0.23714 Eigenvalues --- 0.23941 0.24422 0.24609 0.24894 0.24961 Eigenvalues --- 0.25025 0.25145 0.25353 0.25855 0.26782 Eigenvalues --- 0.28105 0.29261 0.30337 0.30568 0.31228 Eigenvalues --- 0.33078 0.33767 0.33936 0.34450 0.34516 Eigenvalues --- 0.34599 0.34705 0.34804 0.35149 0.35335 Eigenvalues --- 0.35420 0.35469 0.35483 0.35505 0.35516 Eigenvalues --- 0.35753 0.35957 0.36054 0.36267 0.36675 Eigenvalues --- 0.39235 0.39796 0.41374 0.42040 0.42419 Eigenvalues --- 0.43107 0.44415 0.45310 0.45596 0.46761 Eigenvalues --- 0.46948 0.47094 0.47549 0.47831 0.47961 Eigenvalues --- 0.48155 0.48941 0.50125 0.50625 0.52205 Eigenvalues --- 0.52848 0.53918 0.54486 0.56277 0.59496 Eigenvalues --- 0.63559 0.66945 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.36180447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29192467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.344777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367690 9.393051 -0.053797 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098502 6 7 0 2.098573 10.919094 5.979702 7 7 0 2.727746 12.578497 4.577373 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758845 4.215546 11.981487 10 6 0 3.039443 11.775700 5.626265 11 6 0 1.508594 12.177257 4.271052 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977918 4.697872 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112210 6.373156 10.060944 22 6 0 0.817162 5.799528 10.912016 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.267999 5.364651 9.017974 25 6 0 1.329339 5.937597 8.174888 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984007 11.826397 6.150781 33 1 0 0.881813 12.566892 3.480851 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732088 7.071791 8.952312 37 1 0 -1.024512 6.785538 10.479749 38 1 0 0.627231 5.750551 11.978824 39 1 0 3.196419 4.971436 8.617809 40 1 0 1.520076 5.990570 7.108873 41 1 0 1.954795 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980661 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937601 11.088648 4.821836 45 1 0 -0.264825 10.108357 6.138166 46 1 0 -0.464704 6.500485 3.634452 47 1 0 -2.240774 6.497982 3.633345 48 1 0 -1.355299 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431359 3.904225 5.598977 2.832832 0.000000 6 N 5.897993 5.201971 6.229313 3.087741 1.348211 7 N 7.617657 5.368575 5.632446 4.462125 2.190074 8 N 2.554129 5.259446 7.415674 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150125 10 C 7.183259 5.873623 6.196078 4.046334 2.079170 11 C 6.594922 4.059608 5.214803 3.773712 1.345978 12 C 4.082267 3.014366 5.819784 2.420189 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904089 18 C 2.541439 6.340808 8.784344 4.085921 5.319628 19 C 8.185959 11.573505 12.272713 7.996030 9.149159 20 C 3.980823 7.627109 9.487871 4.765583 6.028473 21 C 4.697831 8.716323 10.843323 6.088777 7.024697 22 C 6.071533 9.943517 11.643307 6.976333 7.934512 23 C 6.761467 10.213689 11.229753 6.781304 7.979723 24 C 6.292358 9.306084 9.926478 5.622819 7.116221 25 C 4.977433 7.985138 8.984965 4.484019 6.091876 26 C 5.256063 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028135 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681010 3.695382 32 H 7.961160 6.948728 6.857875 4.775332 3.121048 33 H 6.793459 3.460629 4.977432 4.253125 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193160 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828119 37 H 4.422073 8.723764 11.369334 6.589988 7.276427 38 H 6.770050 10.806063 12.691768 7.998581 8.785111 39 H 7.118073 9.748727 9.769044 5.809887 7.443339 40 H 4.919144 7.364793 7.974909 3.631100 5.590409 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349189 2.553719 4.506500 5.761040 5.458653 44 H 4.156926 2.309378 6.129583 3.357636 2.073868 45 H 3.483350 3.833427 6.766255 2.730058 2.039105 46 H 4.209359 4.649953 5.476548 2.608507 5.161664 47 H 3.466513 4.391132 6.573765 3.933045 5.952802 48 H 4.608320 3.474443 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401538 0.000000 9 N 9.149616 11.217086 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902641 0.000000 11 C 2.202392 1.319530 5.646980 11.309432 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299053 4.401205 2.971501 10.015629 4.285086 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728479 6.915865 3.170395 10.356442 6.767156 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986430 8.013299 2.305159 7.757095 7.302857 18 C 5.199798 7.333552 1.377326 6.859996 6.501430 19 C 8.212915 10.341313 6.483990 1.162038 9.051974 20 C 5.586515 7.825190 2.460863 5.391117 6.800058 21 C 6.496896 8.754494 3.730215 4.829993 7.667254 22 C 7.223551 9.472722 4.874596 3.508029 8.282048 23 C 7.153959 9.352122 5.086559 2.591445 8.114449 24 C 6.333375 8.483506 4.247803 3.510765 7.293858 25 C 5.497806 7.681094 2.867049 4.833027 6.595709 26 C 4.046122 4.374284 4.428894 11.355116 4.672006 27 C 4.424964 4.466750 5.189293 11.529599 4.794655 28 C 5.516528 5.054138 6.538651 12.845463 5.653710 29 C 6.208647 5.531383 7.209827 13.931133 6.335999 30 C 5.945519 5.452612 6.688143 13.797032 6.243170 31 C 4.932879 4.895904 5.361837 12.574546 5.461987 32 H 2.099364 2.149293 6.311793 9.590249 1.081614 33 H 3.231099 2.147082 6.148223 12.259000 3.143907 34 H 3.201825 4.964700 1.937982 8.169619 4.325854 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853717 8.903577 3.348550 7.711436 8.154748 37 H 6.862242 9.081622 4.070838 5.633878 8.060630 38 H 8.054076 10.286617 5.833978 3.487586 9.081640 39 H 6.598448 8.626249 4.888260 3.493139 7.434513 40 H 5.089208 7.160150 2.518056 5.648465 6.162332 41 H 4.207370 4.510718 4.934046 10.724502 4.581879 42 H 7.157945 6.259516 8.283499 14.934050 7.164450 43 H 6.741327 6.134116 7.447121 14.706842 7.016190 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503609 4.182481 2.757608 9.222773 3.736344 46 H 5.620916 6.929868 2.987796 9.629761 6.638845 47 H 6.624316 7.908859 3.466986 10.530737 7.727013 48 H 6.082185 6.931859 4.177759 11.319915 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347431 8.967277 8.931532 8.917520 9.256026 20 C 7.363533 5.360686 5.283152 4.931260 5.474571 21 C 8.356880 6.405032 6.528723 6.143628 6.764495 22 C 9.233412 7.485460 7.595814 7.341334 7.878814 23 C 9.229304 7.676555 7.630753 7.540171 7.927115 24 C 8.337959 6.830260 6.598513 6.595055 6.865478 25 C 7.362433 5.630386 5.342184 5.233175 5.556331 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578583 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687254 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212201 6.617679 7.616827 33 H 1.081244 2.861084 3.568703 4.865854 5.897364 34 H 4.335543 2.645418 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121782 5.739937 5.873584 4.948500 5.670588 37 H 8.604369 6.557607 6.819648 6.309625 7.042767 38 H 10.074179 8.348329 8.558678 8.273506 8.858487 39 H 8.582943 7.287366 6.940356 7.071511 7.207825 40 H 6.806500 5.139087 4.622456 4.606710 4.783133 41 H 3.970084 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072337 4.697070 5.094413 5.353373 44 H 2.733551 1.091619 2.187424 2.819838 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043584 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734761 7.891975 7.003006 8.833049 7.088825 33 H 5.726391 7.627600 7.211633 11.268013 8.068061 34 H 2.449425 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387555 5.143015 5.010745 9.886219 6.130929 45 H 2.546514 3.913560 3.528522 8.130971 4.476559 46 H 2.764270 4.797624 4.187031 8.566513 5.081472 47 H 2.690368 4.481640 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928980 6.716763 27 C 8.706949 9.616769 9.374745 8.153612 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435311 11.459013 10.365933 9.133231 31 C 8.970766 10.103972 10.188217 9.146920 7.882899 32 H 7.861693 8.307913 8.037769 7.274589 6.769213 33 H 9.091099 10.051050 10.100864 9.189859 8.135221 34 H 5.119821 6.011381 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261544 9.056705 8.683344 7.410347 6.424802 42 H 11.924512 12.923852 12.756462 11.548460 10.425897 43 H 11.052969 12.214989 12.322074 11.275185 10.009885 44 H 7.096858 8.254955 8.566856 7.787656 6.550977 45 H 5.418783 6.521223 6.821032 6.100102 4.907630 46 H 6.437411 7.422766 7.300717 6.143296 4.914366 47 H 6.772030 7.925772 8.079169 7.113909 5.803909 48 H 7.827755 8.929296 8.928939 7.816090 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647190 5.636802 6.471261 7.242265 7.251101 33 H 3.123109 3.608489 4.018163 4.037134 3.598057 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295104 8.311705 9.598269 10.022409 9.203768 37 H 8.338178 9.148759 10.518069 11.161004 10.515357 38 H 10.058894 10.640910 12.026474 12.853654 12.385881 39 H 8.153811 8.194052 9.479229 10.610482 10.587440 40 H 5.895928 6.129910 7.470289 8.476709 8.315533 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320660 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504151 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956621 4.914236 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692571 8.555308 5.240098 5.202169 37 H 9.137862 8.320787 9.275921 5.648717 6.813207 38 H 11.038837 9.063660 10.896920 7.035364 8.940034 39 H 9.445050 7.327825 9.457098 5.023240 8.080637 40 H 7.124035 6.406698 7.537767 2.760479 5.623174 41 H 3.368442 5.282084 4.153972 3.166231 4.518356 42 H 3.389593 8.028326 4.804128 6.929047 6.056312 43 H 2.135144 8.044025 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700687 3.634143 2.571259 45 H 4.099360 4.583056 3.797433 2.546994 3.019471 46 H 4.247888 7.381619 6.215947 2.660785 3.061639 47 H 4.429022 8.571896 6.826820 3.898463 2.516648 48 H 3.068109 7.874328 5.718276 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102519 7.348769 5.443100 42 H 11.085498 12.244303 13.925658 11.587181 9.496225 43 H 9.711948 11.159188 13.134127 11.549277 9.234255 44 H 6.034580 7.108888 9.064571 8.301796 6.104188 45 H 4.819495 5.519746 7.341629 6.672091 4.591766 46 H 5.809221 6.874063 8.448862 6.369903 4.033729 47 H 5.372342 6.959543 8.856135 7.532483 5.145946 48 H 6.701113 8.107869 9.919503 8.081771 5.695857 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400049 6.061614 4.762852 4.396053 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152842101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1362 251. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000046 -0.000000975 -0.000000768 2 9 -0.000000014 -0.000000161 -0.000000093 3 9 0.000000847 0.000001383 0.000000587 4 8 0.000000178 0.000000410 0.000000154 5 7 -0.000000496 0.000000327 0.000000697 6 7 -0.000000770 0.000000296 0.000000681 7 7 -0.000000950 0.000000836 0.000001066 8 7 0.000000140 -0.000000407 -0.000000204 9 7 -0.000000255 -0.000000189 0.000000036 10 6 -0.000000864 0.000000572 0.000001138 11 6 -0.000000542 0.000000418 0.000000649 12 6 -0.000000451 0.000000086 0.000000271 13 6 0.000000199 -0.000000064 0.000000015 14 6 0.000000270 -0.000000236 -0.000000372 15 6 0.000000743 -0.000000080 -0.000000596 16 6 -0.000000083 -0.000000477 -0.000000485 17 6 -0.000000157 -0.000001116 -0.000000681 18 6 -0.000000044 -0.000000617 -0.000000518 19 6 -0.000000098 -0.000000339 0.000000048 20 6 -0.000000149 -0.000000547 -0.000000455 21 6 -0.000000409 -0.000000844 -0.000000437 22 6 -0.000000654 -0.000000651 -0.000000272 23 6 -0.000000189 -0.000000361 -0.000000246 24 6 0.000000087 -0.000000063 -0.000000242 25 6 -0.000000008 -0.000000115 -0.000000198 26 6 0.000000230 0.000000387 0.000000115 27 6 0.000000506 0.000000765 0.000000280 28 6 0.000000774 0.000000959 0.000000306 29 6 0.000000576 0.000000854 0.000000346 30 6 0.000000365 0.000000465 0.000000128 31 6 0.000000230 0.000000170 0.000000041 32 1 -0.000000936 0.000000801 0.000001274 33 1 -0.000000556 0.000000413 0.000000781 34 1 0.000000138 0.000000172 0.000000030 35 1 0.000000182 -0.000000404 -0.000000451 36 1 -0.000000397 -0.000001296 -0.000000865 37 1 -0.000000591 -0.000001158 -0.000000537 38 1 -0.000000647 -0.000000976 -0.000000341 39 1 0.000000275 0.000000212 0.000000016 40 1 0.000000325 0.000000027 -0.000000130 41 1 0.000000567 0.000000874 0.000000366 42 1 0.000000738 0.000001039 0.000000378 43 1 0.000000313 0.000000322 0.000000064 44 1 -0.000000510 -0.000000225 0.000000181 45 1 -0.000000510 -0.000000290 0.000000080 46 1 0.000000877 0.000000091 -0.000000470 47 1 0.000000879 -0.000000349 -0.000000842 48 1 0.000000887 0.000000063 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000549 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 0.000000044 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 63 DE= -6.00D-11 DEPred=-4.34D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00212 0.00259 0.00314 0.00364 0.00770 Eigenvalues --- 0.00936 0.01018 0.01333 0.01535 0.01641 Eigenvalues --- 0.01804 0.01885 0.02035 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02184 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02252 0.02261 0.02269 0.02275 0.02372 Eigenvalues --- 0.02403 0.02491 0.02584 0.03163 0.04426 Eigenvalues --- 0.04740 0.04858 0.05169 0.05427 0.05570 Eigenvalues --- 0.05623 0.06008 0.06517 0.06889 0.07393 Eigenvalues --- 0.07759 0.08355 0.08945 0.09614 0.12717 Eigenvalues --- 0.14905 0.15365 0.15858 0.15899 0.15933 Eigenvalues --- 0.15990 0.15999 0.16003 0.16007 0.16007 Eigenvalues --- 0.16018 0.16107 0.16123 0.16786 0.18711 Eigenvalues --- 0.19304 0.19798 0.20969 0.21684 0.21960 Eigenvalues --- 0.22224 0.22929 0.22951 0.23514 0.23719 Eigenvalues --- 0.23944 0.24446 0.24627 0.24909 0.24959 Eigenvalues --- 0.25033 0.25144 0.25362 0.25860 0.26758 Eigenvalues --- 0.28113 0.29272 0.30365 0.30599 0.31353 Eigenvalues --- 0.33088 0.33743 0.33865 0.34455 0.34516 Eigenvalues --- 0.34594 0.34701 0.34805 0.35183 0.35335 Eigenvalues --- 0.35420 0.35470 0.35483 0.35505 0.35512 Eigenvalues --- 0.35762 0.35956 0.36057 0.36243 0.36623 Eigenvalues --- 0.39221 0.39800 0.41428 0.42090 0.42417 Eigenvalues --- 0.43166 0.44413 0.45103 0.45596 0.46778 Eigenvalues --- 0.46963 0.47109 0.47603 0.47951 0.48019 Eigenvalues --- 0.48166 0.48956 0.50126 0.50826 0.52111 Eigenvalues --- 0.52893 0.53902 0.54473 0.56286 0.59517 Eigenvalues --- 0.63555 0.66775 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.86524903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11503720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000041 0.000004 NO Predicted change in Energy=-2.235382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973192 6.686263 2 9 0 -2.017046 10.803569 2.800272 3 9 0 2.367665 9.393022 -0.053814 4 8 0 1.083262 8.432206 4.456984 5 7 0 1.115186 11.191249 5.098502 6 7 0 2.098567 10.919096 5.979732 7 7 0 2.727795 12.578456 4.577376 8 7 0 -0.485001 7.382070 6.489164 9 7 0 3.758858 4.215576 11.981490 10 6 0 3.039457 11.775681 5.626296 11 6 0 1.508646 12.177223 4.271035 12 6 0 -0.112507 10.433362 5.107230 13 6 0 -0.056902 9.194246 4.173445 14 6 0 -1.349258 8.335527 4.372096 15 6 0 -1.353016 7.109464 3.452109 16 6 0 -1.469539 7.890090 5.802526 17 6 0 -2.182042 7.279747 8.045873 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977929 4.697896 11.268855 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112239 6.373099 10.060936 22 6 0 0.817137 5.799478 10.912008 23 6 0 2.015265 5.289633 10.393451 24 6 0 2.268035 5.364727 9.017983 25 6 0 1.329370 5.937666 8.174897 26 6 0 0.057225 9.651101 2.724516 27 6 0 1.174563 9.305656 1.964299 28 6 0 1.282507 9.740918 0.652582 29 6 0 0.310011 10.521378 0.047559 30 6 0 -0.809299 10.873658 0.794001 31 6 0 -0.914878 10.437472 2.104076 32 1 0 3.984009 11.826378 6.150833 33 1 0 0.881890 12.566845 3.480809 34 1 0 0.929520 8.011453 5.323503 35 1 0 -2.212380 8.964094 4.134467 36 1 0 -2.732101 7.071754 8.952300 37 1 0 -1.024567 6.785427 10.479737 38 1 0 0.627183 5.750454 11.978810 39 1 0 3.196479 4.971564 8.617824 40 1 0 1.520129 5.990683 7.108888 41 1 0 1.954778 8.699925 2.408047 42 1 0 0.430087 10.843355 -0.980671 43 1 0 -1.602568 11.481864 0.373420 44 1 0 -0.937585 11.088668 4.821829 45 1 0 -0.264823 10.108370 6.138161 46 1 0 -0.464726 6.500497 3.634444 47 1 0 -2.240796 6.498002 3.633354 48 1 0 -1.355328 7.415925 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899471 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641568 4.240279 4.787499 0.000000 5 N 5.431386 3.904233 5.598989 2.832822 0.000000 6 N 5.898001 5.201979 6.229365 3.087754 1.348210 7 N 7.617684 5.368598 5.632460 4.462104 2.190074 8 N 2.554128 5.259443 7.415671 2.773444 4.359401 9 N 9.344968 12.690843 13.175352 9.030890 10.150100 10 C 7.183271 5.873639 6.196129 4.046333 2.079169 11 C 6.594958 4.059628 5.214787 3.773682 1.345978 12 C 4.082296 3.014362 5.819787 2.420188 1.442809 13 C 4.030454 2.884041 4.877268 1.400383 2.493499 14 C 2.843843 3.001301 5.875584 2.435920 3.841393 15 C 3.714090 3.809493 5.599070 2.948706 5.046147 16 C 1.736433 4.219201 7.160981 2.936182 4.251365 17 C 1.713962 6.321461 9.527365 4.987032 5.904113 18 C 2.541438 6.340812 8.784343 4.085921 5.319632 19 C 8.185959 11.573501 12.272712 7.996026 9.149136 20 C 3.980823 7.627109 9.487870 4.765582 6.028467 21 C 4.697829 8.716342 10.843340 6.088795 7.024734 22 C 6.071531 9.943530 11.643322 6.976347 7.934537 23 C 6.761467 10.213687 11.229751 6.781300 7.979705 24 C 6.292360 9.306065 9.926458 5.622795 7.116160 25 C 4.977435 7.985118 8.984944 4.483992 6.091815 26 C 5.256070 2.374137 3.622685 2.353700 3.021117 27 C 6.417413 3.623392 2.346040 2.642864 3.658171 28 C 7.585883 4.077848 1.340744 4.028138 4.679494 29 C 7.827605 3.615557 2.348916 4.940201 5.158397 30 C 6.911250 2.342795 3.606130 4.791651 4.725805 31 C 5.591032 1.354064 4.064782 3.681010 3.695393 32 H 7.961165 6.948746 6.857947 4.775340 3.121047 33 H 6.793506 3.460651 4.977372 4.253082 2.136264 34 H 4.123367 4.779629 5.735200 0.975461 3.193148 35 H 2.838206 2.280768 6.221132 3.353831 4.118529 36 H 2.449560 7.230850 10.606883 6.051090 6.828148 37 H 4.422069 8.723799 11.369365 6.590021 7.276503 38 H 6.770047 10.806086 12.691793 7.998605 8.785160 39 H 7.118076 9.748695 9.769008 5.809847 7.443244 40 H 4.919149 7.364758 7.974868 3.631045 5.590305 41 H 6.557861 4.511602 2.590678 2.242623 3.761670 42 H 8.861471 4.503951 2.591667 5.984009 6.127539 43 H 7.349197 2.553720 4.506499 5.761040 5.458667 44 H 4.156968 2.309375 6.129582 3.357636 2.073870 45 H 3.483378 3.833418 6.766259 2.730058 2.039103 46 H 4.209344 4.649943 5.476530 2.608512 5.161660 47 H 3.466484 4.391127 6.573754 3.933048 5.952801 48 H 4.608304 3.474431 4.879189 3.346281 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409637 6.401517 0.000000 9 N 9.149582 11.217030 7.629068 0.000000 10 C 1.320579 1.357134 5.698259 9.902586 0.000000 11 C 2.202393 1.319529 5.646965 11.309394 2.083590 12 C 2.426117 3.598540 3.370293 10.045088 3.464985 13 C 3.299064 4.401201 2.971499 10.015626 4.285092 14 C 4.598567 5.887865 2.477498 10.048370 5.715636 15 C 5.728490 6.915860 3.170405 10.356457 6.767162 16 C 4.683765 6.410880 1.303407 8.889196 5.954823 17 C 5.986435 8.013319 2.305159 7.757095 7.302863 18 C 5.199788 7.333546 1.377326 6.859997 6.501416 19 C 8.212882 10.341261 6.483990 1.162038 9.051922 20 C 5.586497 7.825170 2.460863 5.391118 6.800032 21 C 6.496921 8.754523 3.730219 4.829992 7.667275 22 C 7.223566 9.472736 4.874599 3.508028 8.282056 23 C 7.153929 9.352078 5.086559 2.591445 8.114404 24 C 6.333301 8.483410 4.247800 3.510766 7.293761 25 C 5.497732 7.681005 2.867045 4.833028 6.595618 26 C 4.046148 4.374293 4.428892 11.355113 4.672031 27 C 4.425005 4.466757 5.189291 11.529597 4.794692 28 C 5.516573 5.054155 6.538649 12.845462 5.653757 29 C 6.208686 5.531410 7.209824 13.931131 6.336044 30 C 5.945549 5.452641 6.688141 13.797030 6.243207 31 C 4.932902 4.895926 5.361834 12.574542 5.462014 32 H 2.099364 2.149293 6.311767 9.590181 1.081614 33 H 3.231098 2.147082 6.148209 12.258965 3.143907 34 H 3.201827 4.964677 1.937978 8.169617 4.325844 35 H 5.080482 6.137191 3.321330 10.944400 6.141040 36 H 6.853725 8.903605 3.348551 7.711440 8.154759 37 H 6.862305 9.081699 4.070846 5.633876 8.060695 38 H 8.054116 10.286662 5.833982 3.487585 9.081677 39 H 6.598339 8.626105 4.888255 3.493141 7.434373 40 H 5.089090 7.160011 2.518048 5.648465 6.162194 41 H 4.207413 4.510715 4.934043 10.724500 4.581913 42 H 7.157986 6.259547 8.283496 14.934048 7.164500 43 H 6.741353 6.134151 7.447119 14.706839 7.016226 44 H 3.253876 3.964119 4.089462 10.979832 4.115339 45 H 2.503595 4.182480 2.757606 9.222772 3.736335 46 H 5.620930 6.929855 2.987809 9.629782 6.638850 47 H 6.624321 7.908855 3.466993 10.530750 7.727016 48 H 6.082204 6.931860 4.177769 11.319933 6.979254 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370254 1.552564 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877238 3.914919 2.558623 1.532847 0.000000 16 C 5.440088 2.965334 2.519975 1.503001 2.479399 17 C 7.201100 4.781620 4.814273 3.912139 4.671076 18 C 6.654106 4.379663 4.269157 3.668532 4.344413 19 C 10.347396 8.967274 8.931529 8.917522 9.256040 20 C 7.363524 5.360694 5.283153 4.931261 5.474576 21 C 8.356918 6.405072 6.528744 6.143635 6.764493 22 C 9.233436 7.485491 7.595830 7.341340 7.878815 23 C 9.229276 7.676555 7.630751 7.540172 7.927126 24 C 8.337882 6.830229 6.598492 6.595053 6.865498 25 C 7.362360 5.630353 5.342161 5.233172 5.556351 26 C 3.298429 2.513576 1.523528 2.534453 2.996346 27 C 3.698451 3.578587 2.531648 3.620541 3.664081 28 C 4.368057 4.719049 3.806487 4.768238 4.659171 29 C 4.692153 5.078044 4.349579 5.121791 5.098801 30 C 4.377433 4.391278 3.848008 4.420003 4.640077 31 C 3.687264 3.108496 2.562035 3.122623 3.617291 32 H 3.127963 4.450960 5.212211 6.617680 7.616839 33 H 1.081243 2.861087 3.568683 4.865847 5.897341 34 H 4.335517 2.645418 1.922150 2.490588 3.086368 35 H 4.918220 2.741256 2.168081 1.093866 2.154941 36 H 8.121821 5.739969 5.873595 4.948499 5.670574 37 H 8.604453 6.557676 6.819685 6.309636 7.042758 38 H 10.074231 8.348377 8.558704 8.273514 8.858484 39 H 8.582824 7.287311 6.940320 7.071505 7.207852 40 H 6.806380 5.139021 4.622410 4.606703 4.783165 41 H 3.970058 3.816289 2.721735 3.860950 3.815905 42 H 5.524754 6.125768 5.433381 6.173118 6.063904 43 H 5.035333 5.072336 4.697070 5.094410 5.353362 44 H 2.733564 1.091619 2.187427 2.819844 4.228804 45 H 3.303257 1.091623 2.176916 2.727262 4.170429 46 H 6.043563 4.214330 2.777251 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861837 4.238082 2.825265 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716788 1.401857 22 C 5.975480 4.404657 3.772650 2.451499 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941203 3.761913 2.452558 2.423086 25 C 4.156200 3.761362 2.484649 3.718515 1.401197 26 C 3.860870 6.241352 5.754904 10.299053 6.765071 27 C 4.871046 7.235789 6.555914 10.538422 7.375724 28 C 6.125459 8.527673 7.908388 11.874838 8.755640 29 C 6.573440 8.982846 8.551299 12.920844 9.549411 30 C 5.867104 8.209157 7.960239 12.736000 9.093681 31 C 4.524968 6.847034 6.606920 11.493035 7.764080 32 H 6.734751 7.891971 7.002985 8.832984 7.088790 33 H 5.726397 7.627640 7.211643 11.267981 8.068058 34 H 2.449424 4.198632 3.183607 7.107943 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214037 6.603490 2.937947 37 H 4.826446 2.740036 2.728142 4.582627 2.161683 38 H 6.864458 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674065 3.406856 40 H 3.775242 4.030595 2.683483 4.593670 2.150349 41 H 4.889200 7.135494 6.279334 9.776349 6.912613 42 H 7.638201 10.049926 9.628217 13.939478 10.620298 43 H 6.511046 8.766989 8.659816 13.627681 9.867904 44 H 3.387571 5.143054 5.010765 9.886221 6.130943 45 H 2.546518 3.913591 3.528537 8.130971 4.476569 46 H 2.764272 4.797615 4.187035 8.566532 5.081482 47 H 2.690363 4.481618 4.391708 9.422120 5.575195 48 H 3.434141 5.704543 5.400858 10.235464 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037231 9.080061 9.037084 7.928960 6.716741 27 C 8.706968 9.616784 9.374744 8.153592 7.066743 28 C 10.089829 11.000334 10.734775 9.492220 8.429244 29 C 10.846854 11.857056 11.718213 10.530594 9.386327 30 C 10.325551 11.435325 11.459011 10.365914 9.133211 31 C 8.970785 10.103986 10.188215 9.146900 7.882879 32 H 7.861705 8.307912 8.037711 7.274479 6.769112 33 H 9.091142 10.051078 10.100840 9.189788 8.135153 34 H 5.119838 6.011394 5.855896 4.737717 3.548369 35 H 6.800507 8.070182 8.399377 7.541770 6.166712 36 H 2.929312 4.249263 5.271656 5.283901 4.287896 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407005 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084239 41 H 8.261561 9.056720 8.683342 7.410326 6.424778 42 H 11.924529 12.923867 12.756460 11.548441 10.425878 43 H 11.052988 12.215004 12.322072 11.275167 10.009867 44 H 7.096903 8.254990 8.566860 7.787631 6.550952 45 H 5.418828 6.521258 6.821035 6.100073 4.907598 46 H 6.437412 7.422771 7.300734 6.143325 4.914394 47 H 6.772014 7.925762 8.079178 7.113937 5.803936 48 H 7.827756 8.929300 8.928953 7.816111 6.534937 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647222 5.636852 6.471323 7.242323 7.251147 33 H 3.123077 3.608436 4.018112 4.037101 3.598046 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048802 4.095581 36 H 7.295112 8.311709 9.598272 10.022413 9.203775 37 H 8.338214 9.148793 10.518103 11.161038 10.515391 38 H 10.058920 10.640936 12.026500 12.853680 12.385906 39 H 8.153776 8.194016 9.479194 10.610447 10.587407 40 H 5.895886 6.129866 7.470249 8.476671 8.315496 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967088 4.035602 45 H 3.459160 4.487461 5.711465 6.131594 5.426064 46 H 3.320648 3.653159 4.737579 5.443661 5.226029 47 H 4.006110 4.725816 5.640493 5.962557 5.409017 48 H 2.663563 3.188113 3.927902 4.238657 3.852736 31 32 33 34 35 31 C 0.000000 32 H 6.504183 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956615 4.914202 0.000000 35 H 2.824330 7.117138 4.793912 3.491829 0.000000 36 H 7.844012 8.692572 8.555359 5.240102 5.202170 37 H 9.137897 8.320843 9.276010 5.648747 6.813218 38 H 11.038862 9.063689 10.896977 7.035385 8.940041 39 H 9.445016 7.327669 9.456984 5.023205 8.080628 40 H 7.123998 6.406552 7.537653 2.760423 5.623165 41 H 3.368442 5.282134 4.153911 3.166233 4.518354 42 H 3.389593 8.028390 4.804096 6.929048 6.056310 43 H 2.135144 8.044068 4.123782 6.554276 4.566893 44 H 2.794772 5.150976 2.700709 3.634144 2.571261 45 H 4.099356 4.583044 3.797443 2.546995 3.019460 46 H 4.247874 7.381630 6.215911 2.660794 3.061638 47 H 4.429015 8.571901 6.826806 3.898466 2.516651 48 H 3.068097 7.874352 5.718249 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308835 0.000000 38 H 4.710668 2.458998 0.000000 39 H 6.298471 4.957222 4.301649 0.000000 40 H 4.759027 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814419 10.102545 7.348730 5.443053 42 H 11.085500 12.244335 13.925683 11.587147 9.496188 43 H 9.711956 11.159222 13.134152 11.549245 9.234221 44 H 6.034623 7.108964 9.064624 8.301748 6.104133 45 H 4.819530 5.519822 7.341682 6.672040 4.591700 46 H 5.809209 6.874055 8.448862 6.369940 4.033773 47 H 5.372314 6.959511 8.856115 7.532524 5.145996 48 H 6.701099 8.107864 9.919504 8.081798 5.695886 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966549 4.514992 0.000000 45 H 4.563343 7.190332 6.075219 1.773788 0.000000 46 H 3.492210 6.400031 6.061598 4.762855 4.396055 47 H 4.894148 6.877858 5.989439 4.917829 4.818016 48 H 3.550421 5.136686 4.551151 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151009676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000027 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2840 2411. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000526 -0.000001116 -0.000000683 2 9 0.000000013 -0.000000174 -0.000000273 3 9 0.000001179 0.000001291 0.000000364 4 8 0.000000760 0.000000261 -0.000000588 5 7 -0.000001119 0.000000727 -0.000000017 6 7 -0.000000281 0.000000343 0.000001020 7 7 -0.000000675 0.000000620 0.000001044 8 7 -0.000000410 -0.000000172 -0.000000768 9 7 -0.000000331 -0.000000134 -0.000000084 10 6 -0.000000629 0.000000704 0.000001096 11 6 -0.000001046 0.000000115 0.000001283 12 6 -0.000000157 -0.000000825 -0.000000153 13 6 -0.000000577 0.000001172 0.000000049 14 6 0.000000329 -0.000000395 -0.000000573 15 6 0.000000784 -0.000000217 -0.000000360 16 6 0.000000836 -0.000000582 -0.000000358 17 6 -0.000000212 -0.000000670 -0.000001021 18 6 -0.000000108 -0.000000999 0.000000022 19 6 -0.000000180 -0.000000314 0.000000039 20 6 -0.000000114 -0.000000549 -0.000000255 21 6 -0.000000428 -0.000000796 -0.000000817 22 6 0.000000113 -0.000000956 -0.000000457 23 6 -0.000000500 -0.000000234 -0.000000008 24 6 -0.000000123 -0.000000061 -0.000000019 25 6 0.000000138 -0.000000225 -0.000000106 26 6 0.000000571 0.000000078 0.000000222 27 6 0.000000568 0.000000722 0.000000386 28 6 0.000000121 0.000001225 0.000000703 29 6 0.000000887 0.000000708 0.000000143 30 6 0.000000356 0.000000418 0.000000218 31 6 -0.000000038 0.000000559 0.000000066 32 1 -0.000000902 0.000000810 0.000001264 33 1 -0.000000604 0.000000522 0.000000804 34 1 0.000000032 -0.000000098 0.000000696 35 1 0.000000085 -0.000000428 -0.000000394 36 1 -0.000000216 -0.000001328 -0.000000811 37 1 -0.000000588 -0.000001065 -0.000000539 38 1 -0.000000585 -0.000000931 -0.000000415 39 1 0.000000194 0.000000193 0.000000099 40 1 0.000000221 0.000000038 -0.000000188 41 1 0.000000626 0.000000880 0.000000339 42 1 0.000000729 0.000001018 0.000000443 43 1 0.000000283 0.000000315 0.000000110 44 1 -0.000000493 -0.000000177 0.000000027 45 1 -0.000000579 -0.000000128 0.000000311 46 1 0.000000854 0.000000110 -0.000000545 47 1 0.000000819 -0.000000359 -0.000000854 48 1 0.000000926 0.000000102 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000140 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 64 DE= 4.87D-11 DEPred=-2.24D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00226 0.00243 0.00317 0.00366 0.00775 Eigenvalues --- 0.00932 0.00996 0.01369 0.01490 0.01643 Eigenvalues --- 0.01804 0.01885 0.02036 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02204 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02254 0.02261 0.02272 0.02279 0.02387 Eigenvalues --- 0.02422 0.02491 0.02585 0.03173 0.04486 Eigenvalues --- 0.04751 0.04913 0.05157 0.05411 0.05568 Eigenvalues --- 0.05618 0.05985 0.06511 0.06863 0.07221 Eigenvalues --- 0.07701 0.08351 0.08955 0.09628 0.12689 Eigenvalues --- 0.14887 0.15314 0.15863 0.15908 0.15931 Eigenvalues --- 0.15987 0.15999 0.16003 0.16006 0.16007 Eigenvalues --- 0.16019 0.16105 0.16121 0.16818 0.18616 Eigenvalues --- 0.19322 0.19619 0.21104 0.21881 0.22007 Eigenvalues --- 0.22199 0.22922 0.22959 0.23529 0.23717 Eigenvalues --- 0.23942 0.24360 0.24617 0.24899 0.24961 Eigenvalues --- 0.25036 0.25156 0.25356 0.25859 0.26812 Eigenvalues --- 0.28130 0.29265 0.30308 0.30554 0.31274 Eigenvalues --- 0.33050 0.33789 0.33944 0.34452 0.34518 Eigenvalues --- 0.34602 0.34704 0.34806 0.35146 0.35336 Eigenvalues --- 0.35420 0.35470 0.35483 0.35503 0.35523 Eigenvalues --- 0.35756 0.35953 0.36051 0.36254 0.36707 Eigenvalues --- 0.39269 0.39809 0.41409 0.42174 0.42417 Eigenvalues --- 0.43091 0.44436 0.45350 0.45598 0.46754 Eigenvalues --- 0.46940 0.47093 0.47520 0.47854 0.47990 Eigenvalues --- 0.48156 0.48895 0.50177 0.50504 0.52076 Eigenvalues --- 0.52740 0.53908 0.54463 0.56279 0.59510 Eigenvalues --- 0.63499 0.66706 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.25533280D-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: 0.35897 0.64103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 -0.00000 0.00000 -0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 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0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.734309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973204 6.686266 2 9 0 -2.017048 10.803561 2.800268 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115173 11.191254 5.098502 6 7 0 2.098572 10.919094 5.979710 7 7 0 2.727762 12.578483 4.577371 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215556 11.981487 10 6 0 3.039448 11.775693 5.626272 11 6 0 1.508610 12.177245 4.271045 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802524 17 6 0 -2.182036 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697880 11.268854 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112221 6.373134 10.060941 22 6 0 0.817152 5.799508 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364680 9.017977 25 6 0 1.329350 5.937624 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984010 11.826390 6.150793 33 1 0 0.881836 12.566876 3.480837 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964079 4.134460 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024533 6.785495 10.479745 38 1 0 0.627213 5.750513 11.978819 39 1 0 3.196441 4.971484 8.617815 40 1 0 1.520096 5.990613 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602561 11.481863 0.373420 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464712 6.500489 3.634450 47 1 0 -2.240782 6.497989 3.633348 48 1 0 -1.355309 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431368 3.904227 5.598980 2.832829 0.000000 6 N 5.897997 5.201973 6.229327 3.087745 1.348211 7 N 7.617666 5.368581 5.632446 4.462118 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344969 12.690847 13.175351 9.030893 10.150117 10 C 7.183264 5.873627 6.196090 4.046333 2.079170 11 C 6.594933 4.059613 5.214796 3.773702 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904097 18 C 2.541439 6.340810 8.784344 4.085921 5.319630 19 C 8.185960 11.573505 12.272711 7.996028 9.149152 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697830 8.716331 10.843329 6.088784 7.024712 22 C 6.071532 9.943523 11.643311 6.976339 7.934523 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292359 9.306077 9.926469 5.622810 7.116199 25 C 4.977434 7.985131 8.984956 4.484008 6.091853 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961163 6.948733 6.857893 4.775334 3.121048 33 H 6.793473 3.460634 4.977413 4.253112 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723778 11.369346 6.590001 7.276457 38 H 6.770049 10.806073 12.691776 7.998590 8.785131 39 H 7.118074 9.748715 9.769029 5.809872 7.443304 40 H 4.919146 7.364780 7.974892 3.631078 5.590370 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073868 45 H 3.483359 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608508 5.161663 47 H 3.466504 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879194 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149606 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698275 9.902625 0.000000 11 C 2.202393 1.319529 5.646975 11.309420 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986433 8.013306 2.305159 7.757096 7.302860 18 C 5.199796 7.333551 1.377326 6.859997 6.501427 19 C 8.212905 10.341297 6.483990 1.162038 9.051958 20 C 5.586511 7.825184 2.460863 5.391118 6.800051 21 C 6.496908 8.754508 3.730217 4.829993 7.667266 22 C 7.223560 9.472730 4.874597 3.508029 8.282056 23 C 7.153950 9.352109 5.086559 2.591445 8.114436 24 C 6.333348 8.483473 4.247802 3.510766 7.293824 25 C 5.497779 7.681063 2.867047 4.833027 6.595677 26 C 4.046129 4.374285 4.428893 11.355115 4.672012 27 C 4.424975 4.466749 5.189292 11.529597 4.794664 28 C 5.516540 5.054140 6.538650 12.845461 5.653721 29 C 6.208657 5.531388 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243179 31 C 4.932886 4.895909 5.361836 12.574545 5.461994 32 H 2.099364 2.149293 6.311785 9.590229 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201825 4.964693 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903586 3.348550 7.711438 8.154752 37 H 6.862270 9.081654 4.070841 5.633877 8.060659 38 H 8.054095 10.286638 5.833980 3.487586 9.081659 39 H 6.598408 8.626197 4.888258 3.493139 7.434463 40 H 5.089163 7.160099 2.518053 5.648465 6.162281 41 H 4.207382 4.510715 4.934045 10.724500 4.581888 42 H 7.157956 6.259522 8.283498 14.934048 7.164462 43 H 6.741334 6.134124 7.447121 14.706841 7.016199 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929863 2.987800 9.629768 6.638846 47 H 6.624318 7.908857 3.466988 10.530741 7.727014 48 H 6.082191 6.931858 4.177762 11.319921 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671083 18 C 6.654104 4.379654 4.269154 3.668532 4.344413 19 C 10.347420 8.967275 8.931531 8.917521 9.256031 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356895 6.405047 6.528731 6.143631 6.764494 22 C 9.233423 7.485472 7.595820 7.341337 7.878814 23 C 9.229295 7.676555 7.630752 7.540171 7.927118 24 C 8.337931 6.830248 6.598505 6.595054 6.865485 25 C 7.362406 5.630373 5.342175 5.233173 5.556338 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768240 4.659179 29 C 4.692149 5.078043 4.349579 5.121794 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121794 5.739947 5.873587 4.948500 5.670583 37 H 8.604402 6.557633 6.819662 6.309630 7.042764 38 H 10.074201 8.348347 8.558688 8.273509 8.858486 39 H 8.582900 7.287344 6.940342 7.071508 7.207834 40 H 6.806456 5.139061 4.622438 4.606707 4.783144 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734758 7.891975 7.003001 8.833030 7.088816 33 H 5.726392 7.627612 7.211636 11.268003 8.068060 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143027 5.010751 9.886219 6.130933 45 H 2.546515 3.913570 3.528527 8.130970 4.476562 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481633 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706956 9.616774 9.374744 8.153603 7.066756 28 C 10.089817 11.000324 10.734775 9.492231 8.429256 29 C 10.846843 11.857047 11.718214 10.530605 9.386339 30 C 10.325540 11.435316 11.459012 10.365925 9.133223 31 C 8.970774 10.103978 10.188216 9.146912 7.882891 32 H 7.861703 8.307918 8.037752 7.274551 6.769178 33 H 9.091115 10.051061 10.100857 9.189834 8.135196 34 H 5.119827 6.011385 5.855897 4.737730 3.548385 35 H 6.800503 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410338 6.424792 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214995 12.322073 11.275178 10.009878 44 H 7.096874 8.254967 8.566857 7.787645 6.550966 45 H 5.418799 6.521236 6.821032 6.100090 4.907617 46 H 6.437411 7.422767 7.300722 6.143306 4.914376 47 H 6.772024 7.925768 8.079172 7.113919 5.803919 48 H 7.827755 8.929297 8.928944 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471277 7.242279 7.251113 33 H 3.123098 3.608472 4.018146 4.037122 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338192 9.148772 10.518082 11.161017 10.515371 38 H 10.058904 10.640920 12.026483 12.853664 12.385890 39 H 8.153797 8.194037 9.479215 10.610467 10.587427 40 H 5.895911 6.129892 7.470273 8.476694 8.315518 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956620 4.914225 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692573 8.555323 5.240098 5.202169 37 H 9.137876 8.320814 9.275954 5.648728 6.813212 38 H 11.038847 9.063678 10.896942 7.035372 8.940037 39 H 9.445037 7.327769 9.457057 5.023226 8.080633 40 H 7.124021 6.406644 7.537725 2.760457 5.623170 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028342 4.804117 6.929047 6.056313 43 H 2.135144 8.044036 4.123776 6.554277 4.566895 44 H 2.794774 5.150979 2.700694 3.634143 2.571259 45 H 4.099359 4.583053 3.797436 2.546994 3.019468 46 H 4.247883 7.381621 6.215935 2.660788 3.061638 47 H 4.429020 8.571898 6.826815 3.898463 2.516649 48 H 3.068105 7.874335 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348753 5.443081 42 H 11.085499 12.244315 13.925667 11.587167 9.496210 43 H 9.711951 11.159202 13.134137 11.549264 9.234242 44 H 6.034592 7.108916 9.064591 8.301777 6.104166 45 H 4.819506 5.519775 7.341649 6.672071 4.591739 46 H 5.809218 6.874060 8.448862 6.369916 4.033744 47 H 5.372333 6.959531 8.856127 7.532498 5.145964 48 H 6.701109 8.107867 9.919503 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400043 6.061609 4.762852 4.396053 47 H 4.894153 6.877866 5.989446 4.917825 4.818019 48 H 3.550421 5.136695 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152890010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000016 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3622 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000093 -0.000001020 -0.000000737 2 9 -0.000000029 -0.000000159 -0.000000117 3 9 0.000000904 0.000001369 0.000000551 4 8 0.000000230 0.000000313 0.000000178 5 7 -0.000000646 0.000000100 0.000000647 6 7 -0.000000704 0.000000435 0.000000714 7 7 -0.000000683 0.000000669 0.000001231 8 7 0.000000085 -0.000000342 -0.000000410 9 7 -0.000000281 -0.000000165 0.000000003 10 6 -0.000000847 0.000000705 0.000000973 11 6 -0.000000635 0.000000512 0.000000845 12 6 -0.000000380 -0.000000042 0.000000205 13 6 0.000000114 0.000000065 0.000000023 14 6 0.000000252 -0.000000239 -0.000000360 15 6 0.000000754 -0.000000094 -0.000000563 16 6 0.000000111 -0.000000512 -0.000000452 17 6 -0.000000282 -0.000001024 -0.000000695 18 6 -0.000000145 -0.000000636 -0.000000499 19 6 -0.000000239 -0.000000266 -0.000000066 20 6 -0.000000140 -0.000000566 -0.000000335 21 6 -0.000000416 -0.000000841 -0.000000388 22 6 -0.000000442 -0.000000743 -0.000000334 23 6 -0.000000187 -0.000000371 -0.000000150 24 6 0.000000085 -0.000000092 -0.000000078 25 6 0.000000112 -0.000000182 -0.000000236 26 6 0.000000264 0.000000379 0.000000105 27 6 0.000000518 0.000000754 0.000000298 28 6 0.000000698 0.000000978 0.000000388 29 6 0.000000592 0.000000853 0.000000309 30 6 0.000000366 0.000000449 0.000000145 31 6 0.000000222 0.000000218 0.000000043 32 1 -0.000000997 0.000000785 0.000001242 33 1 -0.000000647 0.000000472 0.000000682 34 1 0.000000160 0.000000195 0.000000002 35 1 0.000000158 -0.000000420 -0.000000450 36 1 -0.000000342 -0.000001304 -0.000000861 37 1 -0.000000585 -0.000001129 -0.000000557 38 1 -0.000000640 -0.000000955 -0.000000382 39 1 0.000000233 0.000000213 0.000000022 40 1 0.000000287 0.000000038 -0.000000168 41 1 0.000000576 0.000000881 0.000000357 42 1 0.000000738 0.000001038 0.000000377 43 1 0.000000302 0.000000325 0.000000069 44 1 -0.000000518 -0.000000197 0.000000135 45 1 -0.000000530 -0.000000259 0.000000137 46 1 0.000000873 0.000000089 -0.000000480 47 1 0.000000874 -0.000000345 -0.000000842 48 1 0.000000895 0.000000064 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000019 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 65 DE= -5.68D-11 DEPred=-4.73D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00235 0.00313 0.00362 0.00772 Eigenvalues --- 0.00943 0.01014 0.01345 0.01517 0.01644 Eigenvalues --- 0.01804 0.01886 0.02035 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02184 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02253 0.02262 0.02271 0.02276 0.02389 Eigenvalues --- 0.02405 0.02490 0.02586 0.03164 0.04460 Eigenvalues --- 0.04753 0.04868 0.05161 0.05431 0.05568 Eigenvalues --- 0.05623 0.06011 0.06519 0.06885 0.07370 Eigenvalues --- 0.07769 0.08356 0.08948 0.09624 0.12712 Eigenvalues --- 0.14925 0.15391 0.15864 0.15903 0.15933 Eigenvalues --- 0.15990 0.15999 0.16003 0.16007 0.16007 Eigenvalues --- 0.16018 0.16108 0.16122 0.16807 0.18733 Eigenvalues --- 0.19308 0.19864 0.21003 0.21818 0.21950 Eigenvalues --- 0.22209 0.22888 0.22956 0.23504 0.23718 Eigenvalues --- 0.23943 0.24497 0.24617 0.24912 0.24958 Eigenvalues --- 0.25031 0.25139 0.25374 0.25860 0.26786 Eigenvalues --- 0.28126 0.29270 0.30393 0.30654 0.31406 Eigenvalues --- 0.33133 0.33721 0.33889 0.34451 0.34515 Eigenvalues --- 0.34602 0.34704 0.34806 0.35166 0.35335 Eigenvalues --- 0.35420 0.35470 0.35482 0.35506 0.35518 Eigenvalues --- 0.35757 0.35959 0.36068 0.36229 0.36692 Eigenvalues --- 0.39244 0.39763 0.41433 0.42131 0.42429 Eigenvalues --- 0.43168 0.44424 0.45298 0.45596 0.46787 Eigenvalues --- 0.46944 0.47095 0.47601 0.47923 0.48048 Eigenvalues --- 0.48177 0.48982 0.50185 0.50854 0.52300 Eigenvalues --- 0.52844 0.53865 0.54488 0.56312 0.59520 Eigenvalues --- 0.63628 0.67048 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.22348082D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90033 0.09967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.498527D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432203 4.456984 5 7 0 1.115174 11.191252 5.098503 6 7 0 2.098570 10.919093 5.979714 7 7 0 2.727767 12.578477 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758853 4.215560 11.981487 10 6 0 3.039449 11.775688 5.626277 11 6 0 1.508615 12.177241 4.271046 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353004 7.109453 3.452107 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182037 7.279763 8.045876 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977924 4.697883 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373131 10.060941 22 6 0 0.817152 5.799507 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329352 5.937628 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984009 11.826384 6.150800 33 1 0 0.881844 12.566873 3.480835 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732093 7.071778 8.952308 37 1 0 -1.024536 6.785490 10.479744 38 1 0 0.627211 5.750510 11.978818 39 1 0 3.196445 4.971493 8.617815 40 1 0 1.520099 5.990620 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430102 10.843367 -0.980665 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937595 11.088656 4.821832 45 1 0 -0.264826 10.108362 6.138164 46 1 0 -0.464714 6.500489 3.634448 47 1 0 -2.240784 6.497990 3.633348 48 1 0 -1.355312 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431369 3.904229 5.598981 2.832828 0.000000 6 N 5.897995 5.201975 6.229332 3.087746 1.348211 7 N 7.617667 5.368585 5.632447 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344969 12.690846 13.175349 9.030892 10.150112 10 C 7.183263 5.873630 6.196094 4.046332 2.079170 11 C 6.594936 4.059617 5.214795 3.773699 1.345978 12 C 4.082278 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340810 8.784344 4.085921 5.319628 19 C 8.185960 11.573504 12.272710 7.996027 9.149147 20 C 3.980823 7.627110 9.487869 4.765582 6.028469 21 C 4.697831 8.716332 10.843329 6.088785 7.024712 22 C 6.071532 9.943523 11.643312 6.976339 7.934521 23 C 6.761468 10.213689 11.229750 6.781302 7.979713 24 C 6.292359 9.306076 9.926467 5.622808 7.116193 25 C 4.977434 7.985130 8.984954 4.484006 6.091848 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948736 6.857898 4.775333 3.121048 33 H 6.793478 3.460638 4.977408 4.253108 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193154 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723780 11.369347 6.590002 7.276459 38 H 6.770049 10.806074 12.691777 7.998591 8.785130 39 H 7.118075 9.748713 9.769026 5.809869 7.443296 40 H 4.919146 7.364778 7.974890 3.631075 5.590362 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156943 2.309377 6.129582 3.357636 2.073869 45 H 3.483360 3.833424 6.766256 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608509 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401528 0.000000 9 N 9.149599 11.217059 7.629068 0.000000 10 C 1.320579 1.357134 5.698271 9.902614 0.000000 11 C 2.202392 1.319529 5.646973 11.309413 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356448 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986430 8.013305 2.305159 7.757096 7.302858 18 C 5.199792 7.333548 1.377326 6.859997 6.501422 19 C 8.212898 10.341288 6.483990 1.162038 9.051949 20 C 5.586506 7.825179 2.460863 5.391118 6.800045 21 C 6.496905 8.754505 3.730217 4.829993 7.667261 22 C 7.223556 9.472726 4.874598 3.508029 8.282050 23 C 7.153944 9.352100 5.086559 2.591445 8.114427 24 C 6.333340 8.483462 4.247802 3.510766 7.293813 25 C 5.497772 7.681053 2.867047 4.833027 6.595667 26 C 4.046132 4.374286 4.428893 11.355114 4.672014 27 C 4.424979 4.466749 5.189292 11.529596 4.794667 28 C 5.516544 5.054141 6.538650 12.845460 5.653725 29 C 6.208662 5.531391 7.209826 13.931130 6.336015 30 C 5.945531 5.452622 6.688143 13.797030 6.243184 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311780 9.590216 1.081614 33 H 3.231099 2.147082 6.148217 12.258983 3.143907 34 H 3.201824 4.964689 1.937980 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903586 3.348550 7.711438 8.154750 37 H 6.862269 9.081655 4.070842 5.633877 8.060657 38 H 8.054092 10.286635 5.833980 3.487586 9.081655 39 H 6.598398 8.626183 4.888258 3.493139 7.434449 40 H 5.089154 7.160087 2.518052 5.648465 6.162269 41 H 4.207385 4.510713 4.934044 10.724499 4.581889 42 H 7.157960 6.259526 8.283498 14.934047 7.164468 43 H 6.741337 6.134129 7.447121 14.706840 7.016203 44 H 3.253881 3.964115 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620921 6.929861 2.987801 9.629770 6.638845 47 H 6.624317 7.908856 3.466989 10.530743 7.727013 48 H 6.082192 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347414 8.967274 8.931531 8.917521 9.256032 20 C 7.363527 5.360688 5.283152 4.931261 5.474573 21 C 8.356894 6.405048 6.528732 6.143631 6.764494 22 C 9.233420 7.485472 7.595821 7.341337 7.878814 23 C 9.229290 7.676554 7.630751 7.540171 7.927119 24 C 8.337923 6.830245 6.598503 6.595054 6.865486 25 C 7.362399 5.630371 5.342174 5.233173 5.556339 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865852 5.897355 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604404 6.557636 6.819664 6.309631 7.042764 38 H 10.074200 8.348349 8.558689 8.273510 8.858486 39 H 8.582889 7.287341 6.940340 7.071508 7.207836 40 H 6.806447 5.139057 4.622435 4.606706 4.783146 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549411 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734755 7.891972 7.002995 8.833018 7.088808 33 H 5.726393 7.627614 7.211636 11.267998 8.068058 34 H 2.449424 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387562 5.143030 5.010753 9.886219 6.130934 45 H 2.546515 3.913571 3.528527 8.130970 4.476562 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575195 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080051 9.037084 7.928970 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066754 28 C 10.089818 11.000324 10.734774 9.492230 8.429254 29 C 10.846844 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459011 10.365924 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861697 8.307911 8.037741 7.274538 6.769166 33 H 9.091116 10.051061 10.100852 9.189827 8.135190 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410336 6.424790 42 H 11.924519 12.923857 12.756460 11.548451 10.425888 43 H 11.052978 12.214996 12.322073 11.275177 10.009877 44 H 7.096877 8.254970 8.566857 7.787644 6.550965 45 H 5.418802 6.521237 6.821033 6.100088 4.907615 46 H 6.437412 7.422768 7.300724 6.143308 4.914378 47 H 6.772024 7.925768 8.079173 7.113921 5.803921 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471282 7.242285 7.251118 33 H 3.123096 3.608468 4.018142 4.037121 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338194 9.148773 10.518084 11.161019 10.515372 38 H 10.058905 10.640921 12.026484 12.853665 12.385891 39 H 8.153795 8.194035 9.479212 10.610465 10.587425 40 H 5.895909 6.129890 7.470271 8.476692 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320655 3.653168 4.737590 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956616 4.914222 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692569 8.555326 5.240098 5.202169 37 H 9.137878 8.320811 9.275958 5.648729 6.813212 38 H 11.038848 9.063671 10.896942 7.035372 8.940037 39 H 9.445035 7.327753 9.457047 5.023224 8.080633 40 H 7.124018 6.406631 7.537717 2.760453 5.623170 41 H 3.368442 5.282100 4.153948 3.166232 4.518356 42 H 3.389593 8.028348 4.804116 6.929047 6.056313 43 H 2.135144 8.044041 4.123779 6.554277 4.566895 44 H 2.794773 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019466 46 H 4.247883 7.381620 6.215933 2.660789 3.061638 47 H 4.429020 8.571896 6.826815 3.898464 2.516649 48 H 3.068105 7.874336 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348750 5.443078 42 H 11.085499 12.244317 13.925668 11.587164 9.496208 43 H 9.711952 11.159204 13.134138 11.549262 9.234240 44 H 6.034596 7.108921 9.064594 8.301774 6.104163 45 H 4.819507 5.519778 7.341651 6.672068 4.591736 46 H 5.809217 6.874060 8.448862 6.369918 4.033747 47 H 5.372332 6.959530 8.856127 7.532501 5.145967 48 H 6.701108 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153375913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2425 607. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000121 -0.000001002 -0.000000759 2 9 -0.000000025 -0.000000163 -0.000000124 3 9 0.000000914 0.000001368 0.000000546 4 8 0.000000220 0.000000345 0.000000132 5 7 -0.000000579 0.000000296 0.000000636 6 7 -0.000000679 0.000000296 0.000000671 7 7 -0.000000823 0.000000769 0.000001187 8 7 0.000000061 -0.000000363 -0.000000366 9 7 -0.000000252 -0.000000194 0.000000029 10 6 -0.000000843 0.000000649 0.000001056 11 6 -0.000000686 0.000000411 0.000000747 12 6 -0.000000395 -0.000000030 0.000000223 13 6 0.000000095 0.000000121 0.000000023 14 6 0.000000264 -0.000000249 -0.000000369 15 6 0.000000759 -0.000000102 -0.000000564 16 6 0.000000105 -0.000000506 -0.000000454 17 6 -0.000000222 -0.000001016 -0.000000713 18 6 -0.000000104 -0.000000658 -0.000000479 19 6 -0.000000344 -0.000000189 -0.000000163 20 6 -0.000000135 -0.000000561 -0.000000362 21 6 -0.000000396 -0.000000831 -0.000000404 22 6 -0.000000347 -0.000000771 -0.000000357 23 6 -0.000000178 -0.000000382 -0.000000131 24 6 0.000000037 -0.000000093 -0.000000024 25 6 0.000000118 -0.000000208 -0.000000206 26 6 0.000000288 0.000000362 0.000000125 27 6 0.000000512 0.000000757 0.000000302 28 6 0.000000668 0.000000992 0.000000391 29 6 0.000000613 0.000000847 0.000000305 30 6 0.000000367 0.000000451 0.000000139 31 6 0.000000216 0.000000216 0.000000049 32 1 -0.000000951 0.000000791 0.000001266 33 1 -0.000000596 0.000000450 0.000000747 34 1 0.000000162 0.000000162 0.000000039 35 1 0.000000160 -0.000000424 -0.000000448 36 1 -0.000000350 -0.000001308 -0.000000842 37 1 -0.000000597 -0.000001112 -0.000000553 38 1 -0.000000646 -0.000000939 -0.000000395 39 1 0.000000211 0.000000211 0.000000017 40 1 0.000000279 0.000000031 -0.000000161 41 1 0.000000577 0.000000880 0.000000355 42 1 0.000000737 0.000001036 0.000000385 43 1 0.000000303 0.000000322 0.000000071 44 1 -0.000000499 -0.000000222 0.000000147 45 1 -0.000000532 -0.000000247 0.000000125 46 1 0.000000868 0.000000091 -0.000000482 47 1 0.000000872 -0.000000347 -0.000000843 48 1 0.000000896 0.000000063 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000545 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 0.000000019 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 66 Trust test= 0.00D+00 RLast= 9.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00245 0.00314 0.00367 0.00773 Eigenvalues --- 0.00939 0.01004 0.01363 0.01508 0.01643 Eigenvalues --- 0.01804 0.01886 0.02037 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02253 0.02261 0.02271 0.02277 0.02376 Eigenvalues --- 0.02409 0.02492 0.02585 0.03170 0.04454 Eigenvalues --- 0.04749 0.04875 0.05157 0.05411 0.05569 Eigenvalues --- 0.05622 0.05991 0.06511 0.06885 0.07267 Eigenvalues --- 0.07714 0.08348 0.08951 0.09621 0.12701 Eigenvalues --- 0.14866 0.15331 0.15874 0.15895 0.15931 Eigenvalues --- 0.15988 0.15999 0.16003 0.16006 0.16007 Eigenvalues --- 0.16017 0.16106 0.16118 0.16804 0.18654 Eigenvalues --- 0.19321 0.19718 0.21078 0.21855 0.21954 Eigenvalues --- 0.22206 0.22918 0.22946 0.23532 0.23715 Eigenvalues --- 0.23945 0.24434 0.24610 0.24896 0.24959 Eigenvalues --- 0.25027 0.25145 0.25367 0.25857 0.26786 Eigenvalues --- 0.28118 0.29267 0.30365 0.30570 0.31274 Eigenvalues --- 0.33096 0.33783 0.33943 0.34450 0.34517 Eigenvalues --- 0.34600 0.34705 0.34804 0.35158 0.35335 Eigenvalues --- 0.35420 0.35470 0.35484 0.35505 0.35522 Eigenvalues --- 0.35755 0.35958 0.36065 0.36267 0.36704 Eigenvalues --- 0.39235 0.39802 0.41385 0.42105 0.42418 Eigenvalues --- 0.43117 0.44409 0.45323 0.45599 0.46766 Eigenvalues --- 0.46950 0.47097 0.47554 0.47846 0.47999 Eigenvalues --- 0.48158 0.48958 0.50206 0.50662 0.52135 Eigenvalues --- 0.52804 0.53904 0.54492 0.56288 0.59502 Eigenvalues --- 0.63586 0.67013 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.54085033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29435151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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-0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000017 0.000004 NO Predicted change in Energy=-3.915529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017048 10.803556 2.800267 3 9 0 2.367690 9.393050 -0.053797 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098502 6 7 0 2.098573 10.919094 5.979702 7 7 0 2.727747 12.578497 4.577374 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758845 4.215547 11.981487 10 6 0 3.039443 11.775700 5.626266 11 6 0 1.508595 12.177256 4.271051 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977918 4.697873 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373155 10.060944 22 6 0 0.817162 5.799527 10.912015 23 6 0 2.015257 5.289617 10.393450 24 6 0 2.268000 5.364653 9.017974 25 6 0 1.329339 5.937599 8.174889 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652593 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984007 11.826397 6.150782 33 1 0 0.881815 12.566891 3.480850 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964072 4.134456 36 1 0 -2.732088 7.071790 8.952311 37 1 0 -1.024513 6.785536 10.479749 38 1 0 0.627230 5.750550 11.978824 39 1 0 3.196420 4.971438 8.617809 40 1 0 1.520077 5.990572 7.108873 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980661 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937600 11.088648 4.821836 45 1 0 -0.264825 10.108357 6.138166 46 1 0 -0.464704 6.500485 3.634452 47 1 0 -2.240775 6.497982 3.633345 48 1 0 -1.355299 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904225 5.598977 2.832832 0.000000 6 N 5.897994 5.201971 6.229313 3.087741 1.348211 7 N 7.617658 5.368576 5.632447 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150124 10 C 7.183259 5.873623 6.196079 4.046334 2.079170 11 C 6.594923 4.059608 5.214802 3.773711 1.345978 12 C 4.082267 3.014365 5.819784 2.420189 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085921 5.319628 19 C 8.185959 11.573505 12.272713 7.996030 9.149158 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716323 10.843323 6.088777 7.024698 22 C 6.071533 9.943517 11.643307 6.976333 7.934512 23 C 6.761467 10.213689 11.229753 6.781304 7.979723 24 C 6.292358 9.306084 9.926477 5.622818 7.116220 25 C 4.977433 7.985137 8.984964 4.484018 6.091874 26 C 5.256063 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028135 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681009 3.695382 32 H 7.961161 6.948729 6.857876 4.775333 3.121048 33 H 6.793460 3.460629 4.977431 4.253124 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828119 37 H 4.422073 8.723764 11.369334 6.589988 7.276428 38 H 6.770050 10.806063 12.691768 7.998582 8.785112 39 H 7.118073 9.748726 9.769043 5.809886 7.443337 40 H 4.919144 7.364792 7.974908 3.631099 5.590407 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349190 2.553719 4.506500 5.761040 5.458653 44 H 4.156927 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730058 2.039105 46 H 4.209359 4.649952 5.476547 2.608507 5.161664 47 H 3.466512 4.391132 6.573765 3.933045 5.952802 48 H 4.608320 3.474443 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401538 0.000000 9 N 9.149615 11.217085 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902640 0.000000 11 C 2.202392 1.319530 5.646980 11.309431 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299052 4.401205 2.971501 10.015629 4.285086 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728479 6.915865 3.170395 10.356442 6.767156 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986431 8.013300 2.305159 7.757095 7.302857 18 C 5.199798 7.333552 1.377326 6.859996 6.501430 19 C 8.212914 10.341312 6.483990 1.162038 9.051973 20 C 5.586515 7.825190 2.460863 5.391117 6.800058 21 C 6.496896 8.754495 3.730215 4.829993 7.667254 22 C 7.223551 9.472722 4.874596 3.508029 8.282048 23 C 7.153958 9.352121 5.086559 2.591445 8.114449 24 C 6.333373 8.483505 4.247803 3.510765 7.293856 25 C 5.497805 7.681093 2.867049 4.833027 6.595708 26 C 4.046121 4.374285 4.428894 11.355116 4.672006 27 C 4.424964 4.466751 5.189293 11.529599 4.794656 28 C 5.516528 5.054139 6.538651 12.845463 5.653711 29 C 6.208647 5.531384 7.209827 13.931133 6.336000 30 C 5.945519 5.452612 6.688143 13.797032 6.243171 31 C 4.932879 4.895905 5.361837 12.574545 5.461987 32 H 2.099364 2.149293 6.311793 9.590248 1.081614 33 H 3.231099 2.147082 6.148222 12.259000 3.143907 34 H 3.201824 4.964701 1.937982 8.169618 4.325854 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853717 8.903578 3.348550 7.711436 8.154748 37 H 6.862244 9.081623 4.070838 5.633878 8.060631 38 H 8.054077 10.286618 5.833978 3.487586 9.081641 39 H 6.598446 8.626246 4.888260 3.493139 7.434511 40 H 5.089205 7.160148 2.518056 5.648465 6.162329 41 H 4.207370 4.510719 4.934046 10.724502 4.581880 42 H 7.157945 6.259517 8.283499 14.934050 7.164451 43 H 6.741327 6.134117 7.447121 14.706842 7.016190 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503609 4.182481 2.757608 9.222773 3.736344 46 H 5.620916 6.929869 2.987796 9.629761 6.638846 47 H 6.624316 7.908859 3.466986 10.530737 7.727014 48 H 6.082185 6.931859 4.177760 11.319915 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781591 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347430 8.967276 8.931532 8.917520 9.256026 20 C 7.363533 5.360686 5.283152 4.931260 5.474571 21 C 8.356880 6.405032 6.528723 6.143629 6.764495 22 C 9.233412 7.485460 7.595814 7.341335 7.878814 23 C 9.229303 7.676555 7.630753 7.540171 7.927115 24 C 8.337957 6.830260 6.598512 6.595055 6.865478 25 C 7.362431 5.630386 5.342184 5.233175 5.556331 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578583 2.531648 3.620543 3.664089 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687253 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568703 4.865854 5.897363 34 H 4.335543 2.645419 1.922152 2.490589 3.086361 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121783 5.739938 5.873584 4.948500 5.670588 37 H 8.604371 6.557608 6.819648 6.309626 7.042767 38 H 10.074180 8.348329 8.558678 8.273506 8.858487 39 H 8.582940 7.287365 6.940355 7.071511 7.207825 40 H 6.806498 5.139086 4.622455 4.606710 4.783133 41 H 3.970083 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072337 4.697070 5.094413 5.353373 44 H 2.733551 1.091619 2.187424 2.819838 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734761 7.891975 7.003006 8.833048 7.088824 33 H 5.726391 7.627601 7.211633 11.268012 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387556 5.143016 5.010745 9.886219 6.130929 45 H 2.546514 3.913561 3.528522 8.130970 4.476559 46 H 2.764270 4.797623 4.187031 8.566513 5.081472 47 H 2.690367 4.481640 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928979 6.716762 27 C 8.706949 9.616769 9.374745 8.153611 7.066764 28 C 10.089811 11.000319 10.734776 9.492239 8.429264 29 C 10.846837 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435311 11.459013 10.365932 9.133230 31 C 8.970767 10.103972 10.188217 9.146919 7.882898 32 H 7.861694 8.307913 8.037768 7.274587 6.769211 33 H 9.091099 10.051050 10.100864 9.189858 8.135219 34 H 5.119821 6.011381 5.855898 4.737737 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929319 4.249267 5.271651 5.283892 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261544 9.056705 8.683344 7.410347 6.424801 42 H 11.924512 12.923852 12.756461 11.548460 10.425897 43 H 11.052969 12.214989 12.322073 11.275185 10.009885 44 H 7.096859 8.254955 8.566856 7.787655 6.550977 45 H 5.418784 6.521223 6.821032 6.100101 4.907630 46 H 6.437411 7.422766 7.300717 6.143297 4.914367 47 H 6.772030 7.925772 8.079169 7.113910 5.803910 48 H 7.827755 8.929296 8.928940 7.816090 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636803 6.471262 7.242266 7.251102 33 H 3.123108 3.608488 4.018162 4.037133 3.598056 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148759 10.518070 11.161005 10.515357 38 H 10.058895 10.640911 12.026474 12.853654 12.385881 39 H 8.153811 8.194052 9.479229 10.610481 10.587439 40 H 5.895927 6.129909 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504151 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956621 4.914235 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692571 8.555309 5.240098 5.202169 37 H 9.137862 8.320788 9.275922 5.648717 6.813207 38 H 11.038837 9.063661 10.896920 7.035364 8.940034 39 H 9.445049 7.327823 9.457095 5.023239 8.080637 40 H 7.124034 6.406696 7.537765 2.760478 5.623174 41 H 3.368442 5.282086 4.153971 3.166231 4.518356 42 H 3.389593 8.028327 4.804127 6.929047 6.056312 43 H 2.135144 8.044026 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700688 3.634143 2.571259 45 H 4.099360 4.583056 3.797433 2.546995 3.019471 46 H 4.247887 7.381619 6.215946 2.660785 3.061639 47 H 4.429021 8.571897 6.826820 3.898463 2.516648 48 H 3.068108 7.874329 5.718275 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102520 7.348768 5.443099 42 H 11.085498 12.244303 13.925658 11.587180 9.496224 43 H 9.711948 11.159188 13.134127 11.549276 9.234254 44 H 6.034581 7.108890 9.064572 8.301795 6.104187 45 H 4.819496 5.519747 7.341630 6.672090 4.591765 46 H 5.809221 6.874063 8.448862 6.369904 4.033729 47 H 5.372341 6.959542 8.856135 7.532484 5.145947 48 H 6.701113 8.107869 9.919503 8.081772 5.695857 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396053 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152986682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000049 -0.000000979 -0.000000771 2 9 -0.000000018 -0.000000155 -0.000000098 3 9 0.000000844 0.000001385 0.000000589 4 8 0.000000168 0.000000407 0.000000157 5 7 -0.000000393 0.000000185 0.000000568 6 7 -0.000000837 0.000000401 0.000000813 7 7 -0.000000884 0.000000711 0.000000937 8 7 0.000000143 -0.000000405 -0.000000203 9 7 -0.000000250 -0.000000184 0.000000039 10 6 -0.000000891 0.000000572 0.000001123 11 6 -0.000000634 0.000000628 0.000000827 12 6 -0.000000430 0.000000052 0.000000243 13 6 0.000000189 -0.000000077 0.000000021 14 6 0.000000270 -0.000000243 -0.000000370 15 6 0.000000739 -0.000000085 -0.000000600 16 6 -0.000000081 -0.000000469 -0.000000486 17 6 -0.000000154 -0.000001107 -0.000000679 18 6 -0.000000051 -0.000000626 -0.000000520 19 6 -0.000000115 -0.000000344 0.000000037 20 6 -0.000000150 -0.000000545 -0.000000452 21 6 -0.000000408 -0.000000847 -0.000000431 22 6 -0.000000649 -0.000000650 -0.000000273 23 6 -0.000000185 -0.000000357 -0.000000245 24 6 0.000000088 -0.000000065 -0.000000237 25 6 0.000000003 -0.000000119 -0.000000197 26 6 0.000000234 0.000000384 0.000000113 27 6 0.000000510 0.000000766 0.000000276 28 6 0.000000776 0.000000958 0.000000304 29 6 0.000000573 0.000000856 0.000000349 30 6 0.000000366 0.000000466 0.000000123 31 6 0.000000228 0.000000169 0.000000033 32 1 -0.000000936 0.000000792 0.000001268 33 1 -0.000000556 0.000000418 0.000000787 34 1 0.000000133 0.000000178 0.000000026 35 1 0.000000187 -0.000000409 -0.000000447 36 1 -0.000000396 -0.000001295 -0.000000865 37 1 -0.000000590 -0.000001158 -0.000000537 38 1 -0.000000648 -0.000000974 -0.000000342 39 1 0.000000273 0.000000212 0.000000015 40 1 0.000000323 0.000000025 -0.000000131 41 1 0.000000566 0.000000875 0.000000366 42 1 0.000000738 0.000001039 0.000000379 43 1 0.000000313 0.000000322 0.000000064 44 1 -0.000000499 -0.000000224 0.000000186 45 1 -0.000000503 -0.000000283 0.000000081 46 1 0.000000878 0.000000090 -0.000000470 47 1 0.000000879 -0.000000351 -0.000000844 48 1 0.000000886 0.000000062 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000549 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 0.000000042 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 67 DE= 2.23D-11 DEPred=-3.92D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00259 0.00313 0.00364 0.00770 Eigenvalues --- 0.00937 0.01015 0.01333 0.01528 0.01643 Eigenvalues --- 0.01804 0.01886 0.02035 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02253 0.02262 0.02271 0.02276 0.02402 Eigenvalues --- 0.02404 0.02489 0.02591 0.03165 0.04432 Eigenvalues --- 0.04742 0.04860 0.05167 0.05427 0.05570 Eigenvalues --- 0.05622 0.06012 0.06520 0.06890 0.07388 Eigenvalues --- 0.07780 0.08355 0.08948 0.09620 0.12712 Eigenvalues --- 0.14904 0.15356 0.15861 0.15900 0.15933 Eigenvalues --- 0.15990 0.15999 0.16003 0.16007 0.16007 Eigenvalues --- 0.16019 0.16108 0.16123 0.16795 0.18722 Eigenvalues --- 0.19318 0.19812 0.20991 0.21716 0.21958 Eigenvalues --- 0.22222 0.22927 0.22948 0.23520 0.23719 Eigenvalues --- 0.23948 0.24438 0.24628 0.24908 0.24958 Eigenvalues --- 0.25033 0.25144 0.25375 0.25861 0.26749 Eigenvalues --- 0.28112 0.29277 0.30384 0.30613 0.31362 Eigenvalues --- 0.33103 0.33770 0.33866 0.34456 0.34517 Eigenvalues --- 0.34593 0.34701 0.34805 0.35187 0.35335 Eigenvalues --- 0.35420 0.35470 0.35483 0.35506 0.35518 Eigenvalues --- 0.35763 0.35957 0.36067 0.36244 0.36656 Eigenvalues --- 0.39222 0.39807 0.41430 0.42145 0.42421 Eigenvalues --- 0.43161 0.44419 0.45094 0.45600 0.46781 Eigenvalues --- 0.46966 0.47112 0.47600 0.47954 0.48048 Eigenvalues --- 0.48168 0.48974 0.50198 0.50856 0.52039 Eigenvalues --- 0.52830 0.53890 0.54479 0.56292 0.59517 Eigenvalues --- 0.63586 0.66802 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.44131694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12806268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 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0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.963481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973193 6.686263 2 9 0 -2.017046 10.803568 2.800271 3 9 0 2.367667 9.393024 -0.053812 4 8 0 1.083262 8.432206 4.456984 5 7 0 1.115185 11.191249 5.098502 6 7 0 2.098567 10.919096 5.979730 7 7 0 2.727793 12.578457 4.577375 8 7 0 -0.485001 7.382069 6.489163 9 7 0 3.758858 4.215575 11.981490 10 6 0 3.039456 11.775681 5.626294 11 6 0 1.508643 12.177225 4.271037 12 6 0 -0.112507 10.433361 5.107230 13 6 0 -0.056902 9.194246 4.173445 14 6 0 -1.349258 8.335526 4.372096 15 6 0 -1.353015 7.109463 3.452108 16 6 0 -1.469539 7.890090 5.802526 17 6 0 -2.182041 7.279749 8.045873 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977929 4.697895 11.268855 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112237 6.373102 10.060937 22 6 0 0.817138 5.799480 10.912009 23 6 0 2.015264 5.289632 10.393451 24 6 0 2.268033 5.364724 9.017982 25 6 0 1.329368 5.937663 8.174897 26 6 0 0.057226 9.651101 2.724516 27 6 0 1.174564 9.305657 1.964299 28 6 0 1.282508 9.740919 0.652583 29 6 0 0.310012 10.521379 0.047560 30 6 0 -0.809298 10.873658 0.794001 31 6 0 -0.914878 10.437472 2.104076 32 1 0 3.984010 11.826378 6.150829 33 1 0 0.881885 12.566848 3.480812 34 1 0 0.929520 8.011453 5.323503 35 1 0 -2.212380 8.964093 4.134466 36 1 0 -2.732100 7.071757 8.952301 37 1 0 -1.024565 6.785433 10.479738 38 1 0 0.627185 5.750458 11.978811 39 1 0 3.196476 4.971558 8.617823 40 1 0 1.520127 5.990678 7.108888 41 1 0 1.954779 8.699926 2.408047 42 1 0 0.430089 10.843357 -0.980670 43 1 0 -1.602567 11.481864 0.373420 44 1 0 -0.937586 11.088666 4.821830 45 1 0 -0.264823 10.108369 6.138161 46 1 0 -0.464725 6.500497 3.634445 47 1 0 -2.240795 6.498001 3.633353 48 1 0 -1.355327 7.415924 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899471 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641568 4.240279 4.787499 0.000000 5 N 5.431384 3.904233 5.598989 2.832823 0.000000 6 N 5.898000 5.201979 6.229362 3.087754 1.348210 7 N 7.617683 5.368597 5.632457 4.462104 2.190074 8 N 2.554128 5.259443 7.415671 2.773444 4.359402 9 N 9.344968 12.690844 13.175352 9.030891 10.150101 10 C 7.183271 5.873638 6.196125 4.046333 2.079169 11 C 6.594956 4.059627 5.214789 3.773685 1.345978 12 C 4.082294 3.014363 5.819787 2.420188 1.442809 13 C 4.030454 2.884041 4.877268 1.400383 2.493500 14 C 2.843843 3.001301 5.875584 2.435920 3.841393 15 C 3.714091 3.809494 5.599071 2.948706 5.046147 16 C 1.736433 4.219201 7.160981 2.936182 4.251364 17 C 1.713962 6.321461 9.527365 4.987032 5.904111 18 C 2.541438 6.340812 8.784343 4.085921 5.319631 19 C 8.185959 11.573502 12.272712 7.996026 9.149137 20 C 3.980823 7.627110 9.487870 4.765582 6.028467 21 C 4.697829 8.716341 10.843339 6.088794 7.024732 22 C 6.071531 9.943530 11.643321 6.976347 7.934536 23 C 6.761467 10.213687 11.229751 6.781301 7.979706 24 C 6.292360 9.306067 9.926459 5.622796 7.116163 25 C 4.977435 7.985120 8.984945 4.483993 6.091818 26 C 5.256069 2.374137 3.622685 2.353699 3.021117 27 C 6.417413 3.623392 2.346040 2.642864 3.658171 28 C 7.585883 4.077848 1.340744 4.028138 4.679493 29 C 7.827605 3.615557 2.348916 4.940201 5.158396 30 C 6.911250 2.342795 3.606130 4.791651 4.725805 31 C 5.591032 1.354064 4.064782 3.681010 3.695392 32 H 7.961164 6.948745 6.857941 4.775338 3.121047 33 H 6.793503 3.460649 4.977377 4.253085 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193149 35 H 2.838206 2.280768 6.221133 3.353830 4.118529 36 H 2.449560 7.230850 10.606883 6.051089 6.828146 37 H 4.422070 8.723797 11.369364 6.590019 7.276499 38 H 6.770047 10.806085 12.691792 7.998604 8.785157 39 H 7.118076 9.748697 9.769010 5.809849 7.443249 40 H 4.919149 7.364760 7.974870 3.631047 5.590310 41 H 6.557861 4.511602 2.590678 2.242623 3.761670 42 H 8.861471 4.503951 2.591667 5.984009 6.127539 43 H 7.349197 2.553720 4.506499 5.761040 5.458666 44 H 4.156965 2.309376 6.129583 3.357636 2.073870 45 H 3.483376 3.833419 6.766259 2.730058 2.039103 46 H 4.209345 4.649944 5.476531 2.608512 5.161660 47 H 3.466485 4.391127 6.573755 3.933048 5.952801 48 H 4.608305 3.474432 4.879190 3.346280 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409638 6.401518 0.000000 9 N 9.149584 11.217032 7.629068 0.000000 10 C 1.320579 1.357134 5.698260 9.902589 0.000000 11 C 2.202393 1.319529 5.646966 11.309396 2.083590 12 C 2.426117 3.598540 3.370293 10.045088 3.464985 13 C 3.299064 4.401201 2.971499 10.015626 4.285092 14 C 4.598568 5.887865 2.477498 10.048370 5.715636 15 C 5.728490 6.915859 3.170404 10.356456 6.767161 16 C 4.683766 6.410880 1.303407 8.889196 5.954823 17 C 5.986435 8.013318 2.305159 7.757095 7.302863 18 C 5.199788 7.333546 1.377326 6.859997 6.501417 19 C 8.212884 10.341264 6.483990 1.162038 9.051925 20 C 5.586498 7.825170 2.460863 5.391118 6.800033 21 C 6.496920 8.754522 3.730219 4.829992 7.667274 22 C 7.223565 9.472735 4.874599 3.508028 8.282056 23 C 7.153931 9.352080 5.086559 2.591445 8.114406 24 C 6.333305 8.483414 4.247801 3.510766 7.293766 25 C 5.497736 7.681009 2.867045 4.833028 6.595622 26 C 4.046147 4.374292 4.428892 11.355113 4.672029 27 C 4.425003 4.466755 5.189291 11.529597 4.794689 28 C 5.516571 5.054153 6.538649 12.845462 5.653753 29 C 6.208684 5.531407 7.209825 13.931131 6.336041 30 C 5.945547 5.452639 6.688141 13.797030 6.243205 31 C 4.932901 4.895924 5.361835 12.574543 5.462012 32 H 2.099364 2.149293 6.311768 9.590184 1.081614 33 H 3.231098 2.147082 6.148210 12.258967 3.143907 34 H 3.201827 4.964677 1.937978 8.169617 4.325844 35 H 5.080483 6.137191 3.321330 10.944400 6.141039 36 H 6.853724 8.903603 3.348551 7.711440 8.154758 37 H 6.862302 9.081696 4.070846 5.633876 8.060692 38 H 8.054114 10.286660 5.833982 3.487585 9.081676 39 H 6.598345 8.626112 4.888255 3.493141 7.434380 40 H 5.089096 7.160017 2.518048 5.648465 6.162200 41 H 4.207412 4.510713 4.934043 10.724500 4.581910 42 H 7.157984 6.259544 8.283497 14.934048 7.164496 43 H 6.741352 6.134148 7.447119 14.706840 7.016224 44 H 3.253876 3.964118 4.089462 10.979832 4.115339 45 H 2.503596 4.182480 2.757606 9.222772 3.736335 46 H 5.620930 6.929855 2.987809 9.629781 6.638849 47 H 6.624321 7.908855 3.466993 10.530750 7.727015 48 H 6.082204 6.931859 4.177768 11.319932 6.979253 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370255 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877239 3.914919 2.558624 1.532847 0.000000 16 C 5.440088 2.965333 2.519975 1.503001 2.479399 17 C 7.201098 4.781618 4.814272 3.912139 4.671077 18 C 6.654105 4.379662 4.269157 3.668532 4.344413 19 C 10.347398 8.967274 8.931529 8.917522 9.256039 20 C 7.363524 5.360694 5.283153 4.931261 5.474576 21 C 8.356916 6.405070 6.528743 6.143634 6.764493 22 C 9.233435 7.485489 7.595829 7.341339 7.878815 23 C 9.229277 7.676555 7.630751 7.540172 7.927126 24 C 8.337886 6.830230 6.598493 6.595053 6.865498 25 C 7.362364 5.630355 5.342163 5.233172 5.556350 26 C 3.298430 2.513576 1.523528 2.534453 2.996347 27 C 3.698452 3.578587 2.531648 3.620541 3.664082 28 C 4.368058 4.719049 3.806486 4.768239 4.659172 29 C 4.692153 5.078044 4.349579 5.121791 5.098802 30 C 4.377432 4.391278 3.848008 4.420004 4.640078 31 C 3.687264 3.108496 2.562035 3.122623 3.617292 32 H 3.127963 4.450960 5.212210 6.617680 7.616837 33 H 1.081243 2.861087 3.568684 4.865848 5.897343 34 H 4.335519 2.645418 1.922150 2.490588 3.086368 35 H 4.918220 2.741257 2.168082 1.093866 2.154942 36 H 8.121819 5.739967 5.873594 4.948499 5.670574 37 H 8.604448 6.557673 6.819683 6.309636 7.042758 38 H 10.074229 8.348374 8.558703 8.273513 8.858484 39 H 8.582831 7.287314 6.940322 7.071505 7.207851 40 H 6.806387 5.139024 4.622412 4.606703 4.783164 41 H 3.970060 3.816289 2.721735 3.860950 3.815906 42 H 5.524754 6.125768 5.433381 6.173119 6.063905 43 H 5.035332 5.072336 4.697070 5.094410 5.353363 44 H 2.733563 1.091619 2.187427 2.819844 4.228803 45 H 3.303256 1.091623 2.176916 2.727262 4.170429 46 H 6.043565 4.214330 2.777252 2.166532 1.092312 47 H 6.835094 4.710518 3.511527 2.171883 1.093110 48 H 5.861838 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716788 1.401857 22 C 5.975480 4.404657 3.772650 2.451499 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941203 3.761913 2.452558 2.423086 25 C 4.156200 3.761362 2.484649 3.718515 1.401197 26 C 3.860870 6.241352 5.754904 10.299053 6.765071 27 C 4.871047 7.235789 6.555914 10.538422 7.375724 28 C 6.125459 8.527673 7.908388 11.874838 8.755640 29 C 6.573441 8.982846 8.551299 12.920844 9.549411 30 C 5.867105 8.209157 7.960239 12.736000 9.093681 31 C 4.524968 6.847034 6.606921 11.493036 7.764080 32 H 6.734751 7.891971 7.002986 8.832987 7.088792 33 H 5.726397 7.627637 7.211642 11.267983 8.068058 34 H 2.449424 4.198631 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826446 2.740036 2.728142 4.582627 2.161683 38 H 6.864458 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674065 3.406856 40 H 3.775242 4.030595 2.683483 4.593670 2.150349 41 H 4.889200 7.135493 6.279334 9.776349 6.912613 42 H 7.638201 10.049926 9.628217 13.939478 10.620298 43 H 6.511047 8.766989 8.659816 13.627681 9.867904 44 H 3.387570 5.143051 5.010764 9.886220 6.130942 45 H 2.546518 3.913589 3.528536 8.130971 4.476568 46 H 2.764272 4.797615 4.187035 8.566531 5.081481 47 H 2.690364 4.481620 4.391709 9.422120 5.575195 48 H 3.434141 5.704543 5.400858 10.235463 6.522962 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037230 9.080060 9.037084 7.928961 6.716742 27 C 8.706967 9.616784 9.374744 8.153593 7.066744 28 C 10.089828 11.000333 10.734775 9.492221 8.429245 29 C 10.846853 11.857055 11.718214 10.530595 9.386328 30 C 10.325551 11.435325 11.459011 10.365915 9.133212 31 C 8.970784 10.103986 10.188215 9.146901 7.882880 32 H 7.861705 8.307912 8.037714 7.274484 6.769117 33 H 9.091139 10.051077 10.100842 9.189791 8.135157 34 H 5.119837 6.011394 5.855896 4.737718 3.548371 35 H 6.800506 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249263 5.271655 5.283901 4.287896 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407004 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084239 41 H 8.261561 9.056719 8.683342 7.410327 6.424779 42 H 11.924529 12.923866 12.756460 11.548442 10.425879 43 H 11.052987 12.215004 12.322072 11.275168 10.009868 44 H 7.096900 8.254988 8.566860 7.787632 6.550953 45 H 5.418825 6.521256 6.821034 6.100074 4.907599 46 H 6.437412 7.422771 7.300733 6.143324 4.914393 47 H 6.772015 7.925762 8.079178 7.113936 5.803935 48 H 7.827756 8.929300 8.928952 7.816110 6.534936 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647219 5.636847 6.471318 7.242319 7.251143 33 H 3.123080 3.608440 4.018116 4.037103 3.598047 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048803 4.095582 36 H 7.295112 8.311708 9.598272 10.022413 9.203775 37 H 8.338213 9.148791 10.518101 11.161036 10.515390 38 H 10.058919 10.640935 12.026499 12.853678 12.385905 39 H 8.153778 8.194018 9.479195 10.610449 10.587408 40 H 5.895888 6.129869 7.470251 8.476673 8.315498 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967089 4.035603 45 H 3.459160 4.487461 5.711464 6.131594 5.426064 46 H 3.320649 3.653160 4.737580 5.443662 5.226030 47 H 4.006111 4.725817 5.640494 5.962558 5.409018 48 H 2.663563 3.188114 3.927903 4.238659 3.852737 31 32 33 34 35 31 C 0.000000 32 H 6.504181 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433067 4.956615 4.914205 0.000000 35 H 2.824331 7.117138 4.793912 3.491829 0.000000 36 H 7.844012 8.692571 8.555355 5.240102 5.202170 37 H 9.137895 8.320841 9.276005 5.648746 6.813218 38 H 11.038861 9.063688 10.896974 7.035384 8.940041 39 H 9.445018 7.327676 9.456990 5.023207 8.080629 40 H 7.124000 6.406559 7.537659 2.760425 5.623165 41 H 3.368442 5.282130 4.153916 3.166233 4.518354 42 H 3.389593 8.028385 4.804099 6.929048 6.056311 43 H 2.135144 8.044065 4.123782 6.554276 4.566893 44 H 2.794773 5.150977 2.700708 3.634144 2.571261 45 H 4.099357 4.583045 3.797442 2.546995 3.019461 46 H 4.247875 7.381629 6.215914 2.660794 3.061638 47 H 4.429015 8.571900 6.826808 3.898466 2.516650 48 H 3.068097 7.874350 5.718251 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308836 0.000000 38 H 4.710668 2.458998 0.000000 39 H 6.298470 4.957222 4.301648 0.000000 40 H 4.759027 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814417 10.102543 7.348732 5.443055 42 H 11.085500 12.244334 13.925682 11.587148 9.496190 43 H 9.711956 11.159221 13.134151 11.549247 9.234223 44 H 6.034620 7.108960 9.064621 8.301750 6.104136 45 H 4.819528 5.519818 7.341679 6.672042 4.591703 46 H 5.809210 6.874056 8.448862 6.369938 4.033771 47 H 5.372316 6.959512 8.856116 7.532522 5.145993 48 H 6.701100 8.107864 9.919504 8.081797 5.695885 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966550 4.514992 0.000000 45 H 4.563343 7.190332 6.075220 1.773788 0.000000 46 H 3.492211 6.400032 6.061600 4.762855 4.396055 47 H 4.894148 6.877859 5.989440 4.917829 4.818017 48 H 3.550421 5.136687 4.551152 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151032233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 754. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000483 -0.000001104 -0.000000683 2 9 0.000000017 -0.000000183 -0.000000254 3 9 0.000001164 0.000001294 0.000000375 4 8 0.000000728 0.000000266 -0.000000515 5 7 -0.000001240 0.000000889 0.000000209 6 7 -0.000000210 0.000000191 0.000000808 7 7 -0.000000784 0.000000800 0.000001246 8 7 -0.000000366 -0.000000195 -0.000000740 9 7 -0.000000332 -0.000000146 -0.000000078 10 6 -0.000000597 0.000000709 0.000001104 11 6 -0.000000874 -0.000000150 0.000000993 12 6 -0.000000210 -0.000000716 -0.000000087 13 6 -0.000000505 0.000001105 0.000000038 14 6 0.000000323 -0.000000373 -0.000000555 15 6 0.000000789 -0.000000198 -0.000000371 16 6 0.000000765 -0.000000583 -0.000000371 17 6 -0.000000223 -0.000000709 -0.000000996 18 6 -0.000000108 -0.000000955 -0.000000016 19 6 -0.000000174 -0.000000292 0.000000033 20 6 -0.000000115 -0.000000553 -0.000000263 21 6 -0.000000426 -0.000000793 -0.000000786 22 6 0.000000073 -0.000000944 -0.000000448 23 6 -0.000000481 -0.000000251 -0.000000019 24 6 -0.000000109 -0.000000063 -0.000000022 25 6 0.000000127 -0.000000224 -0.000000117 26 6 0.000000538 0.000000111 0.000000213 27 6 0.000000557 0.000000725 0.000000384 28 6 0.000000163 0.000001207 0.000000683 29 6 0.000000866 0.000000718 0.000000151 30 6 0.000000357 0.000000417 0.000000220 31 6 -0.000000013 0.000000531 0.000000079 32 1 -0.000000909 0.000000819 0.000001272 33 1 -0.000000605 0.000000508 0.000000791 34 1 0.000000056 -0.000000082 0.000000634 35 1 0.000000082 -0.000000422 -0.000000406 36 1 -0.000000227 -0.000001329 -0.000000815 37 1 -0.000000589 -0.000001067 -0.000000541 38 1 -0.000000589 -0.000000932 -0.000000412 39 1 0.000000197 0.000000194 0.000000093 40 1 0.000000226 0.000000041 -0.000000188 41 1 0.000000623 0.000000880 0.000000340 42 1 0.000000730 0.000001020 0.000000436 43 1 0.000000284 0.000000315 0.000000108 44 1 -0.000000510 -0.000000181 0.000000029 45 1 -0.000000588 -0.000000149 0.000000299 46 1 0.000000854 0.000000108 -0.000000540 47 1 0.000000823 -0.000000355 -0.000000850 48 1 0.000000924 0.000000101 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000130 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 68 DE= 6.59D-11 DEPred=-1.96D-11 R=-3.36D+00 Trust test=-3.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00243 0.00316 0.00367 0.00774 Eigenvalues --- 0.00936 0.00999 0.01375 0.01493 0.01645 Eigenvalues --- 0.01804 0.01886 0.02037 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02253 0.02262 0.02272 0.02279 0.02375 Eigenvalues --- 0.02410 0.02495 0.02598 0.03172 0.04481 Eigenvalues --- 0.04751 0.04914 0.05156 0.05412 0.05569 Eigenvalues --- 0.05618 0.05990 0.06513 0.06864 0.07225 Eigenvalues --- 0.07723 0.08351 0.08958 0.09625 0.12685 Eigenvalues --- 0.14893 0.15310 0.15863 0.15910 0.15932 Eigenvalues --- 0.15986 0.15999 0.16003 0.16006 0.16007 Eigenvalues --- 0.16019 0.16107 0.16121 0.16825 0.18636 Eigenvalues --- 0.19333 0.19623 0.21115 0.21879 0.22000 Eigenvalues --- 0.22203 0.22925 0.22959 0.23532 0.23718 Eigenvalues --- 0.23946 0.24382 0.24615 0.24899 0.24960 Eigenvalues --- 0.25036 0.25155 0.25370 0.25861 0.26818 Eigenvalues --- 0.28138 0.29271 0.30338 0.30542 0.31315 Eigenvalues --- 0.33073 0.33798 0.33947 0.34452 0.34518 Eigenvalues --- 0.34604 0.34705 0.34806 0.35155 0.35336 Eigenvalues --- 0.35420 0.35471 0.35483 0.35503 0.35528 Eigenvalues --- 0.35759 0.35954 0.36061 0.36252 0.36730 Eigenvalues --- 0.39269 0.39815 0.41416 0.42233 0.42418 Eigenvalues --- 0.43109 0.44427 0.45373 0.45602 0.46761 Eigenvalues --- 0.46945 0.47096 0.47527 0.47868 0.48020 Eigenvalues --- 0.48159 0.48914 0.50254 0.50520 0.52014 Eigenvalues --- 0.52739 0.53901 0.54470 0.56290 0.59515 Eigenvalues --- 0.63530 0.66781 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.90582260D-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: 0.35812 0.64188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 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2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.119225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973204 6.686266 2 9 0 -2.017048 10.803561 2.800268 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115173 11.191254 5.098502 6 7 0 2.098572 10.919094 5.979710 7 7 0 2.727761 12.578483 4.577371 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215556 11.981487 10 6 0 3.039448 11.775693 5.626272 11 6 0 1.508610 12.177245 4.271046 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279765 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697880 11.268854 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112221 6.373134 10.060941 22 6 0 0.817153 5.799508 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364679 9.017977 25 6 0 1.329350 5.937623 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740931 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984010 11.826390 6.150793 33 1 0 0.881836 12.566877 3.480838 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964079 4.134459 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024533 6.785496 10.479745 38 1 0 0.627213 5.750514 11.978819 39 1 0 3.196441 4.971483 8.617815 40 1 0 1.520095 5.990612 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602561 11.481863 0.373420 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464712 6.500489 3.634450 47 1 0 -2.240782 6.497988 3.633348 48 1 0 -1.355309 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904227 5.598980 2.832829 0.000000 6 N 5.897997 5.201973 6.229327 3.087745 1.348211 7 N 7.617666 5.368581 5.632446 4.462118 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344969 12.690847 13.175351 9.030893 10.150117 10 C 7.183264 5.873627 6.196090 4.046333 2.079170 11 C 6.594933 4.059613 5.214796 3.773703 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085921 5.319630 19 C 8.185960 11.573505 12.272711 7.996028 9.149152 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697830 8.716331 10.843329 6.088784 7.024712 22 C 6.071532 9.943523 11.643311 6.976338 7.934522 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292359 9.306078 9.926469 5.622810 7.116200 25 C 4.977434 7.985131 8.984956 4.484008 6.091854 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961163 6.948733 6.857892 4.775334 3.121048 33 H 6.793473 3.460633 4.977414 4.253112 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723778 11.369345 6.590000 7.276456 38 H 6.770049 10.806072 12.691776 7.998590 8.785130 39 H 7.118074 9.748715 9.769029 5.809872 7.443305 40 H 4.919146 7.364780 7.974893 3.631079 5.590371 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073868 45 H 3.483359 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608508 5.161663 47 H 3.466504 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879194 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149606 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902625 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986433 8.013306 2.305159 7.757096 7.302860 18 C 5.199796 7.333551 1.377326 6.859997 6.501427 19 C 8.212905 10.341297 6.483990 1.162038 9.051959 20 C 5.586511 7.825185 2.460863 5.391118 6.800051 21 C 6.496908 8.754507 3.730217 4.829993 7.667265 22 C 7.223559 9.472730 4.874597 3.508029 8.282055 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333349 8.483474 4.247802 3.510766 7.293825 25 C 5.497780 7.681064 2.867047 4.833027 6.595678 26 C 4.046129 4.374285 4.428893 11.355115 4.672012 27 C 4.424975 4.466749 5.189292 11.529597 4.794664 28 C 5.516540 5.054140 6.538650 12.845461 5.653721 29 C 6.208657 5.531387 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243179 31 C 4.932885 4.895908 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311785 9.590229 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201825 4.964693 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903586 3.348550 7.711438 8.154752 37 H 6.862269 9.081653 4.070841 5.633877 8.060658 38 H 8.054094 10.286637 5.833979 3.487586 9.081658 39 H 6.598409 8.626199 4.888258 3.493139 7.434464 40 H 5.089164 7.160100 2.518053 5.648465 6.162282 41 H 4.207382 4.510715 4.934045 10.724500 4.581887 42 H 7.157955 6.259522 8.283498 14.934049 7.164462 43 H 6.741334 6.134124 7.447121 14.706841 7.016199 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929863 2.987800 9.629768 6.638846 47 H 6.624318 7.908857 3.466988 10.530741 7.727014 48 H 6.082191 6.931858 4.177762 11.319921 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781599 4.814266 3.912139 4.671083 18 C 6.654104 4.379654 4.269154 3.668531 4.344413 19 C 10.347420 8.967275 8.931531 8.917521 9.256030 20 C 7.363530 5.360688 5.283152 4.931260 5.474572 21 C 8.356895 6.405046 6.528731 6.143631 6.764494 22 C 9.233422 7.485471 7.595820 7.341336 7.878814 23 C 9.229295 7.676555 7.630752 7.540171 7.927118 24 C 8.337932 6.830248 6.598505 6.595054 6.865484 25 C 7.362407 5.630373 5.342176 5.233173 5.556338 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719047 3.806486 4.768240 4.659179 29 C 4.692149 5.078043 4.349579 5.121794 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081243 2.861085 3.568697 4.865851 5.897356 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121794 5.739946 5.873587 4.948500 5.670583 37 H 8.604401 6.557632 6.819662 6.309630 7.042764 38 H 10.074200 8.348346 8.558688 8.273509 8.858486 39 H 8.582901 7.287345 6.940342 7.071508 7.207834 40 H 6.806457 5.139062 4.622438 4.606707 4.783144 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606919 11.493038 7.764080 32 H 6.734758 7.891975 7.003001 8.833030 7.088816 33 H 5.726392 7.627611 7.211636 11.268003 8.068060 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143027 5.010750 9.886219 6.130933 45 H 2.546515 3.913570 3.528527 8.130970 4.476562 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481633 4.391712 9.422112 5.575194 48 H 3.434141 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706956 9.616774 9.374744 8.153603 7.066756 28 C 10.089817 11.000324 10.734775 9.492232 8.429256 29 C 10.846843 11.857046 11.718214 10.530606 9.386339 30 C 10.325540 11.435316 11.459012 10.365926 9.133223 31 C 8.970774 10.103977 10.188216 9.146912 7.882891 32 H 7.861703 8.307918 8.037752 7.274552 6.769178 33 H 9.091115 10.051061 10.100857 9.189834 8.135197 34 H 5.119827 6.011385 5.855897 4.737730 3.548385 35 H 6.800503 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410338 6.424792 42 H 11.924518 12.923857 12.756460 11.548452 10.425890 43 H 11.052977 12.214995 12.322073 11.275178 10.009878 44 H 7.096873 8.254967 8.566857 7.787646 6.550966 45 H 5.418799 6.521235 6.821032 6.100090 4.907617 46 H 6.437411 7.422768 7.300722 6.143306 4.914376 47 H 6.772024 7.925768 8.079172 7.113919 5.803919 48 H 7.827755 8.929297 8.928944 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242279 7.251112 33 H 3.123098 3.608473 4.018147 4.037123 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161017 10.515370 38 H 10.058904 10.640920 12.026483 12.853663 12.385890 39 H 8.153798 8.194038 9.479215 10.610468 10.587427 40 H 5.895912 6.129893 7.470274 8.476695 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956619 4.914226 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692573 8.555323 5.240098 5.202169 37 H 9.137875 8.320813 9.275953 5.648728 6.813212 38 H 11.038847 9.063677 10.896941 7.035371 8.940037 39 H 9.445037 7.327770 9.457058 5.023226 8.080633 40 H 7.124021 6.406646 7.537726 2.760457 5.623170 41 H 3.368442 5.282096 4.153954 3.166231 4.518356 42 H 3.389593 8.028341 4.804117 6.929047 6.056313 43 H 2.135144 8.044036 4.123776 6.554277 4.566895 44 H 2.794774 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583053 3.797436 2.546994 3.019468 46 H 4.247884 7.381621 6.215935 2.660788 3.061638 47 H 4.429020 8.571897 6.826815 3.898463 2.516649 48 H 3.068105 7.874334 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814398 10.102528 7.348753 5.443082 42 H 11.085499 12.244315 13.925667 11.587167 9.496211 43 H 9.711951 11.159202 13.134136 11.549265 9.234242 44 H 6.034592 7.108915 9.064590 8.301777 6.104166 45 H 4.819506 5.519774 7.341648 6.672071 4.591740 46 H 5.809218 6.874060 8.448862 6.369916 4.033744 47 H 5.372333 6.959531 8.856128 7.532497 5.145964 48 H 6.701109 8.107867 9.919503 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400044 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818019 48 H 3.550421 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152839778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2266 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000092 -0.000001019 -0.000000736 2 9 -0.000000030 -0.000000159 -0.000000115 3 9 0.000000904 0.000001369 0.000000552 4 8 0.000000235 0.000000318 0.000000172 5 7 -0.000000670 0.000000149 0.000000675 6 7 -0.000000686 0.000000401 0.000000685 7 7 -0.000000710 0.000000703 0.000001255 8 7 0.000000084 -0.000000343 -0.000000411 9 7 -0.000000280 -0.000000167 0.000000004 10 6 -0.000000839 0.000000702 0.000000981 11 6 -0.000000610 0.000000457 0.000000797 12 6 -0.000000386 -0.000000036 0.000000211 13 6 0.000000112 0.000000072 0.000000022 14 6 0.000000254 -0.000000239 -0.000000360 15 6 0.000000755 -0.000000093 -0.000000561 16 6 0.000000108 -0.000000513 -0.000000453 17 6 -0.000000280 -0.000001025 -0.000000697 18 6 -0.000000143 -0.000000636 -0.000000494 19 6 -0.000000241 -0.000000261 -0.000000069 20 6 -0.000000139 -0.000000566 -0.000000337 21 6 -0.000000415 -0.000000840 -0.000000390 22 6 -0.000000437 -0.000000745 -0.000000335 23 6 -0.000000188 -0.000000372 -0.000000150 24 6 0.000000083 -0.000000092 -0.000000075 25 6 0.000000110 -0.000000182 -0.000000234 26 6 0.000000265 0.000000376 0.000000109 27 6 0.000000518 0.000000754 0.000000297 28 6 0.000000695 0.000000980 0.000000386 29 6 0.000000594 0.000000852 0.000000309 30 6 0.000000367 0.000000449 0.000000144 31 6 0.000000223 0.000000220 0.000000042 32 1 -0.000000994 0.000000787 0.000001245 33 1 -0.000000645 0.000000470 0.000000685 34 1 0.000000160 0.000000189 0.000000009 35 1 0.000000157 -0.000000418 -0.000000451 36 1 -0.000000343 -0.000001304 -0.000000861 37 1 -0.000000585 -0.000001129 -0.000000557 38 1 -0.000000640 -0.000000954 -0.000000382 39 1 0.000000232 0.000000213 0.000000023 40 1 0.000000287 0.000000038 -0.000000168 41 1 0.000000576 0.000000881 0.000000357 42 1 0.000000738 0.000001038 0.000000378 43 1 0.000000303 0.000000325 0.000000070 44 1 -0.000000520 -0.000000198 0.000000135 45 1 -0.000000531 -0.000000260 0.000000136 46 1 0.000000873 0.000000089 -0.000000480 47 1 0.000000874 -0.000000345 -0.000000842 48 1 0.000000895 0.000000064 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000018 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 69 DE= -8.55D-11 DEPred=-4.12D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00236 0.00313 0.00362 0.00772 Eigenvalues --- 0.00944 0.01014 0.01348 0.01519 0.01646 Eigenvalues --- 0.01804 0.01887 0.02036 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02253 0.02262 0.02271 0.02277 0.02386 Eigenvalues --- 0.02405 0.02491 0.02591 0.03164 0.04459 Eigenvalues --- 0.04753 0.04871 0.05159 0.05431 0.05569 Eigenvalues --- 0.05623 0.06015 0.06521 0.06885 0.07365 Eigenvalues --- 0.07788 0.08355 0.08951 0.09626 0.12707 Eigenvalues --- 0.14926 0.15382 0.15865 0.15904 0.15933 Eigenvalues --- 0.15990 0.15999 0.16003 0.16007 0.16007 Eigenvalues --- 0.16019 0.16109 0.16122 0.16815 0.18748 Eigenvalues --- 0.19321 0.19858 0.21022 0.21818 0.21950 Eigenvalues --- 0.22209 0.22891 0.22955 0.23509 0.23718 Eigenvalues --- 0.23946 0.24503 0.24620 0.24910 0.24957 Eigenvalues --- 0.25031 0.25139 0.25387 0.25862 0.26783 Eigenvalues --- 0.28130 0.29275 0.30409 0.30651 0.31419 Eigenvalues --- 0.33148 0.33740 0.33897 0.34452 0.34516 Eigenvalues --- 0.34602 0.34704 0.34805 0.35172 0.35335 Eigenvalues --- 0.35420 0.35470 0.35482 0.35506 0.35524 Eigenvalues --- 0.35760 0.35959 0.36077 0.36230 0.36719 Eigenvalues --- 0.39244 0.39771 0.41436 0.42189 0.42428 Eigenvalues --- 0.43168 0.44421 0.45302 0.45600 0.46788 Eigenvalues --- 0.46949 0.47098 0.47599 0.47928 0.48073 Eigenvalues --- 0.48178 0.48996 0.50232 0.50900 0.52244 Eigenvalues --- 0.52796 0.53858 0.54493 0.56319 0.59522 Eigenvalues --- 0.63651 0.67082 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.76106509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90045 0.09955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 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3.13954 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 -0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 0.00000 0.00000 -3.12474 D102 0.01306 -0.00000 -0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 0.00000 -0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.589247D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432203 4.456984 5 7 0 1.115174 11.191252 5.098503 6 7 0 2.098571 10.919092 5.979713 7 7 0 2.727766 12.578478 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758852 4.215560 11.981487 10 6 0 3.039449 11.775689 5.626277 11 6 0 1.508614 12.177242 4.271046 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353004 7.109453 3.452107 16 6 0 -1.469538 7.890084 5.802523 17 6 0 -2.182037 7.279763 8.045876 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977924 4.697883 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373132 10.060941 22 6 0 0.817152 5.799507 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268014 5.364684 9.017977 25 6 0 1.329352 5.937627 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794003 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984009 11.826385 6.150800 33 1 0 0.881843 12.566873 3.480836 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732093 7.071778 8.952308 37 1 0 -1.024535 6.785492 10.479744 38 1 0 0.627212 5.750511 11.978818 39 1 0 3.196445 4.971491 8.617815 40 1 0 1.520098 5.990618 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430102 10.843367 -0.980664 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937595 11.088655 4.821832 45 1 0 -0.264826 10.108362 6.138164 46 1 0 -0.464713 6.500489 3.634449 47 1 0 -2.240784 6.497990 3.633348 48 1 0 -1.355311 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431369 3.904229 5.598981 2.832828 0.000000 6 N 5.897995 5.201975 6.229331 3.087745 1.348211 7 N 7.617667 5.368584 5.632447 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359408 9 N 9.344969 12.690846 13.175349 9.030892 10.150113 10 C 7.183263 5.873629 6.196094 4.046332 2.079170 11 C 6.594935 4.059616 5.214794 3.773699 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340810 8.784344 4.085921 5.319628 19 C 8.185960 11.573504 12.272710 7.996027 9.149147 20 C 3.980823 7.627109 9.487870 4.765582 6.028469 21 C 4.697831 8.716332 10.843329 6.088784 7.024711 22 C 6.071533 9.943523 11.643311 6.976339 7.934521 23 C 6.761468 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306076 9.926468 5.622808 7.116194 25 C 4.977434 7.985130 8.984955 4.484006 6.091848 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948735 6.857898 4.775333 3.121048 33 H 6.793477 3.460637 4.977408 4.253108 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723780 11.369347 6.590002 7.276458 38 H 6.770049 10.806073 12.691777 7.998591 8.785130 39 H 7.118074 9.748713 9.769027 5.809869 7.443297 40 H 4.919146 7.364778 7.974890 3.631076 5.590364 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156942 2.309377 6.129582 3.357636 2.073869 45 H 3.483360 3.833424 6.766256 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608508 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401529 0.000000 9 N 9.149599 11.217060 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902615 0.000000 11 C 2.202392 1.319530 5.646973 11.309414 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299056 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715635 15 C 5.728482 6.915862 3.170399 10.356448 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986431 8.013305 2.305159 7.757096 7.302858 18 C 5.199792 7.333548 1.377326 6.859997 6.501423 19 C 8.212899 10.341289 6.483990 1.162038 9.051950 20 C 5.586506 7.825180 2.460863 5.391117 6.800045 21 C 6.496905 8.754505 3.730217 4.829993 7.667261 22 C 7.223556 9.472726 4.874598 3.508029 8.282050 23 C 7.153944 9.352101 5.086559 2.591445 8.114428 24 C 6.333341 8.483463 4.247802 3.510766 7.293814 25 C 5.497773 7.681055 2.867047 4.833027 6.595668 26 C 4.046131 4.374286 4.428893 11.355114 4.672014 27 C 4.424978 4.466750 5.189292 11.529596 4.794666 28 C 5.516543 5.054141 6.538650 12.845460 5.653725 29 C 6.208661 5.531391 7.209826 13.931130 6.336014 30 C 5.945530 5.452622 6.688143 13.797030 6.243183 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311781 9.590217 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201824 4.964689 1.937980 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903586 3.348550 7.711438 8.154750 37 H 6.862268 9.081654 4.070842 5.633877 8.060657 38 H 8.054091 10.286634 5.833980 3.487586 9.081654 39 H 6.598399 8.626186 4.888258 3.493139 7.434451 40 H 5.089155 7.160089 2.518052 5.648465 6.162271 41 H 4.207384 4.510714 4.934044 10.724499 4.581889 42 H 7.157959 6.259526 8.283498 14.934047 7.164467 43 H 6.741337 6.134129 7.447121 14.706840 7.016203 44 H 3.253881 3.964114 4.089458 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929861 2.987801 9.629769 6.638845 47 H 6.624317 7.908857 3.466989 10.530743 7.727013 48 H 6.082192 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347414 8.967274 8.931530 8.917521 9.256032 20 C 7.363527 5.360688 5.283152 4.931261 5.474573 21 C 8.356894 6.405048 6.528731 6.143631 6.764494 22 C 9.233420 7.485472 7.595821 7.341337 7.878814 23 C 9.229290 7.676554 7.630751 7.540171 7.927119 24 C 8.337924 6.830246 6.598503 6.595054 6.865486 25 C 7.362400 5.630371 5.342174 5.233173 5.556339 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719046 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865851 5.897355 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604403 6.557635 6.819663 6.309631 7.042764 38 H 10.074199 8.348348 8.558689 8.273510 8.858486 39 H 8.582891 7.287342 6.940340 7.071508 7.207836 40 H 6.806448 5.139058 4.622436 4.606706 4.783146 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187424 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734756 7.891972 7.002996 8.833019 7.088809 33 H 5.726393 7.627614 7.211636 11.267998 8.068058 34 H 2.449424 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387562 5.143030 5.010753 9.886219 6.130934 45 H 2.546515 3.913571 3.528527 8.130970 4.476562 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575195 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037084 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066754 28 C 10.089818 11.000324 10.734774 9.492230 8.429255 29 C 10.846843 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459011 10.365924 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861697 8.307911 8.037742 7.274540 6.769168 33 H 9.091115 10.051060 10.100853 9.189828 8.135191 34 H 5.119827 6.011385 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410337 6.424790 42 H 11.924519 12.923857 12.756460 11.548451 10.425888 43 H 11.052977 12.214996 12.322072 11.275177 10.009877 44 H 7.096876 8.254969 8.566857 7.787645 6.550965 45 H 5.418801 6.521237 6.821033 6.100089 4.907616 46 H 6.437412 7.422768 7.300724 6.143308 4.914378 47 H 6.772024 7.925768 8.079173 7.113921 5.803921 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471281 7.242284 7.251117 33 H 3.123096 3.608468 4.018142 4.037121 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338194 9.148773 10.518083 11.161019 10.515372 38 H 10.058905 10.640920 12.026484 12.853664 12.385891 39 H 8.153796 8.194035 9.479212 10.610465 10.587425 40 H 5.895909 6.129890 7.470271 8.476692 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737590 5.443673 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956617 4.914222 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692569 8.555326 5.240098 5.202169 37 H 9.137877 8.320810 9.275957 5.648729 6.813212 38 H 11.038848 9.063671 10.896942 7.035372 8.940037 39 H 9.445035 7.327755 9.457049 5.023224 8.080633 40 H 7.124019 6.406633 7.537718 2.760454 5.623170 41 H 3.368442 5.282099 4.153948 3.166231 4.518356 42 H 3.389593 8.028348 4.804116 6.929047 6.056313 43 H 2.135144 8.044041 4.123778 6.554277 4.566895 44 H 2.794773 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797436 2.546995 3.019466 46 H 4.247883 7.381621 6.215933 2.660789 3.061638 47 H 4.429020 8.571897 6.826815 3.898464 2.516649 48 H 3.068105 7.874336 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814400 10.102528 7.348750 5.443079 42 H 11.085499 12.244317 13.925668 11.587165 9.496208 43 H 9.711952 11.159203 13.134137 11.549263 9.234240 44 H 6.034596 7.108920 9.064593 8.301775 6.104164 45 H 4.819507 5.519777 7.341651 6.672069 4.591737 46 H 5.809217 6.874060 8.448862 6.369918 4.033747 47 H 5.372332 6.959530 8.856127 7.532500 5.145967 48 H 6.701108 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492219 6.400043 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153463248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000109 -0.000001008 -0.000000729 2 9 -0.000000042 -0.000000156 -0.000000121 3 9 0.000000906 0.000001373 0.000000552 4 8 0.000000220 0.000000344 0.000000137 5 7 -0.000000582 0.000000087 0.000000665 6 7 -0.000000658 0.000000375 0.000000704 7 7 -0.000000703 0.000000668 0.000001229 8 7 0.000000077 -0.000000379 -0.000000385 9 7 -0.000000331 -0.000000155 -0.000000039 10 6 -0.000000901 0.000000703 0.000000953 11 6 -0.000000696 0.000000595 0.000000836 12 6 -0.000000369 -0.000000044 0.000000204 13 6 0.000000119 0.000000073 0.000000038 14 6 0.000000262 -0.000000264 -0.000000373 15 6 0.000000760 -0.000000100 -0.000000562 16 6 0.000000108 -0.000000504 -0.000000439 17 6 -0.000000227 -0.000001004 -0.000000709 18 6 -0.000000151 -0.000000648 -0.000000481 19 6 0.000000077 -0.000000448 0.000000216 20 6 -0.000000150 -0.000000558 -0.000000323 21 6 -0.000000423 -0.000000791 -0.000000469 22 6 -0.000000618 -0.000000635 -0.000000282 23 6 -0.000000304 -0.000000307 -0.000000227 24 6 0.000000080 -0.000000090 -0.000000309 25 6 0.000000041 -0.000000174 -0.000000255 26 6 0.000000277 0.000000368 0.000000129 27 6 0.000000531 0.000000751 0.000000296 28 6 0.000000692 0.000000982 0.000000380 29 6 0.000000603 0.000000853 0.000000305 30 6 0.000000362 0.000000453 0.000000136 31 6 0.000000212 0.000000224 0.000000029 32 1 -0.000000979 0.000000779 0.000001248 33 1 -0.000000650 0.000000477 0.000000703 34 1 0.000000154 0.000000174 0.000000027 35 1 0.000000154 -0.000000418 -0.000000450 36 1 -0.000000336 -0.000001301 -0.000000863 37 1 -0.000000566 -0.000001118 -0.000000551 38 1 -0.000000618 -0.000000954 -0.000000327 39 1 0.000000278 0.000000166 0.000000022 40 1 0.000000289 0.000000018 -0.000000157 41 1 0.000000578 0.000000879 0.000000360 42 1 0.000000738 0.000001038 0.000000380 43 1 0.000000301 0.000000323 0.000000069 44 1 -0.000000516 -0.000000207 0.000000144 45 1 -0.000000526 -0.000000249 0.000000133 46 1 0.000000873 0.000000091 -0.000000478 47 1 0.000000870 -0.000000348 -0.000000843 48 1 0.000000896 0.000000065 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000049 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 70 Trust test= 0.00D+00 RLast= 9.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00267 0.00320 0.00371 0.00775 Eigenvalues --- 0.00935 0.00997 0.01371 0.01494 0.01647 Eigenvalues --- 0.01805 0.01885 0.02036 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02193 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02254 0.02262 0.02272 0.02280 0.02387 Eigenvalues --- 0.02413 0.02493 0.02593 0.03171 0.04456 Eigenvalues --- 0.04740 0.04901 0.05153 0.05414 0.05570 Eigenvalues --- 0.05619 0.05990 0.06508 0.06855 0.07199 Eigenvalues --- 0.07702 0.08347 0.08956 0.09623 0.12679 Eigenvalues --- 0.14844 0.15303 0.15869 0.15895 0.15932 Eigenvalues --- 0.15988 0.15999 0.16004 0.16007 0.16007 Eigenvalues --- 0.16023 0.16107 0.16122 0.16821 0.18696 Eigenvalues --- 0.19334 0.19664 0.21109 0.21896 0.21967 Eigenvalues --- 0.22214 0.22919 0.22950 0.23534 0.23713 Eigenvalues --- 0.23946 0.24362 0.24621 0.24897 0.24957 Eigenvalues --- 0.25042 0.25170 0.25381 0.25861 0.26771 Eigenvalues --- 0.28058 0.29271 0.30383 0.30575 0.31205 Eigenvalues --- 0.33080 0.33754 0.33857 0.34455 0.34517 Eigenvalues --- 0.34589 0.34708 0.34805 0.35153 0.35335 Eigenvalues --- 0.35420 0.35470 0.35484 0.35504 0.35523 Eigenvalues --- 0.35752 0.35963 0.36076 0.36243 0.36709 Eigenvalues --- 0.39246 0.39807 0.41502 0.42167 0.42488 Eigenvalues --- 0.43244 0.44410 0.44920 0.45604 0.46765 Eigenvalues --- 0.46961 0.47102 0.47546 0.47831 0.48023 Eigenvalues --- 0.48163 0.49090 0.50062 0.50681 0.52040 Eigenvalues --- 0.52805 0.53900 0.54510 0.56298 0.59472 Eigenvalues --- 0.63610 0.67085 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.94880036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38569853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 -0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00001 0.00001 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11070 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 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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=-1.874169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961940 7.973218 6.686268 2 9 0 -2.017048 10.803550 2.800267 3 9 0 2.367697 9.393059 -0.053794 4 8 0 1.083272 8.432204 4.456985 5 7 0 1.115161 11.191263 5.098498 6 7 0 2.098578 10.919102 5.979686 7 7 0 2.727722 12.578526 4.577367 8 7 0 -0.484998 7.382048 6.489157 9 7 0 3.758833 4.215523 11.981488 10 6 0 3.039437 11.775721 5.626249 11 6 0 1.508571 12.177276 4.271054 12 6 0 -0.112514 10.433349 5.107236 13 6 0 -0.056896 9.194239 4.173446 14 6 0 -1.349247 8.335508 4.372089 15 6 0 -1.352984 7.109441 3.452108 16 6 0 -1.469531 7.890079 5.802521 17 6 0 -2.182029 7.279780 8.045881 18 6 0 -0.861743 7.036278 7.768037 19 6 0 2.977909 4.697854 11.268855 20 6 0 0.125391 6.445010 8.681241 21 6 0 -0.112200 6.373177 10.060948 22 6 0 0.817169 5.799544 10.912020 23 6 0 2.015251 5.289604 10.393451 24 6 0 2.267984 5.364615 9.017972 25 6 0 1.329326 5.937567 8.174886 26 6 0 0.057236 9.651101 2.724520 27 6 0 1.174583 9.305672 1.964310 28 6 0 1.282530 9.740941 0.652596 29 6 0 0.310030 10.521393 0.047569 30 6 0 -0.809288 10.873658 0.794005 31 6 0 -0.914871 10.437467 2.104077 32 1 0 3.984006 11.826422 6.150756 33 1 0 0.881779 12.566913 3.480863 34 1 0 0.929531 8.011446 5.323502 35 1 0 -2.212374 8.964064 4.134452 36 1 0 -2.732082 7.071804 8.952316 37 1 0 -1.024491 6.785582 10.479755 38 1 0 0.627246 5.750586 11.978831 39 1 0 3.196393 4.971378 8.617805 40 1 0 1.520055 5.990522 7.108869 41 1 0 1.954801 8.699947 2.408059 42 1 0 0.430111 10.843375 -0.980659 43 1 0 -1.602560 11.481858 0.373421 44 1 0 -0.937606 11.088640 4.821841 45 1 0 -0.264819 10.108353 6.138168 46 1 0 -0.464692 6.500480 3.634457 47 1 0 -2.240763 6.497975 3.633344 48 1 0 -1.355284 7.415898 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899449 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431351 3.904219 5.598973 2.832836 0.000000 6 N 5.897994 5.201965 6.229295 3.087738 1.348211 7 N 7.617648 5.368562 5.632448 4.462140 2.190075 8 N 2.554129 5.259445 7.415676 2.773449 4.359422 9 N 9.344967 12.690852 13.175362 9.030901 10.150147 10 C 7.183257 5.873612 6.196063 4.046339 2.079170 11 C 6.594909 4.059597 5.214813 3.773727 1.345978 12 C 4.082256 3.014366 5.819783 2.420189 1.442809 13 C 4.030440 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841395 15 C 3.714114 3.809504 5.599083 2.948698 5.046148 16 C 1.736434 4.219197 7.160985 2.936183 4.251364 17 C 1.713962 6.321444 9.527366 4.987028 5.904086 18 C 2.541438 6.340805 8.784346 4.085922 5.319632 19 C 8.185959 11.573509 12.272721 7.996036 9.149180 20 C 3.980823 7.627107 9.487874 4.765586 6.028482 21 C 4.697831 8.716315 10.843320 6.088772 7.024691 22 C 6.071533 9.943511 11.643306 6.976330 7.934511 23 C 6.761466 10.213691 11.229759 6.781309 7.979741 24 C 6.292356 9.306092 9.926491 5.622832 7.116255 25 C 4.977432 7.985145 8.984978 4.484032 6.091909 26 C 5.256059 2.374137 3.622685 2.353699 3.021105 27 C 6.417409 3.623392 2.346040 2.642861 3.658158 28 C 7.585879 4.077848 1.340745 4.028136 4.679476 29 C 7.827599 3.615557 2.348916 4.940199 5.158377 30 C 6.911239 2.342795 3.606130 4.791650 4.725785 31 C 5.591018 1.354064 4.064782 3.681010 3.695375 32 H 7.961163 6.948718 6.857853 4.775335 3.121048 33 H 6.793440 3.460615 4.977459 4.253144 2.136264 34 H 4.123365 4.779633 5.735198 0.975461 3.193167 35 H 2.838202 2.280769 6.221132 3.353831 4.118530 36 H 2.449563 7.230831 10.606884 6.051084 6.828114 37 H 4.422073 8.723747 11.369324 6.589975 7.276404 38 H 6.770050 10.806053 12.691763 7.998575 8.785101 39 H 7.118072 9.748741 9.769065 5.809907 7.443387 40 H 4.919141 7.364807 7.974929 3.631126 5.590459 41 H 6.557861 4.511603 2.590678 2.242621 3.761664 42 H 8.861466 4.503951 2.591667 5.984008 6.127518 43 H 7.349183 2.553719 4.506500 5.761040 5.458645 44 H 4.156906 2.309379 6.129588 3.357636 2.073867 45 H 3.483343 3.833430 6.766253 2.730055 2.039106 46 H 4.209365 4.649956 5.476553 2.608506 5.161666 47 H 3.466523 4.391132 6.573766 3.933044 5.952802 48 H 4.608326 3.474447 4.879195 3.346266 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409669 6.401554 0.000000 9 N 9.149647 11.217130 7.629068 0.000000 10 C 1.320578 1.357134 5.698299 9.902686 0.000000 11 C 2.202392 1.319530 5.646991 11.309464 2.083590 12 C 2.426120 3.598539 3.370295 10.045100 3.464986 13 C 3.299049 4.401209 2.971503 10.015634 4.285085 14 C 4.598568 5.887870 2.477496 10.048368 5.715638 15 C 5.728477 6.915870 3.170392 10.356435 6.767157 16 C 4.683778 6.410887 1.303407 8.889195 5.954836 17 C 5.986437 8.013298 2.305160 7.757094 7.302863 18 C 5.199810 7.333563 1.377326 6.859996 6.501445 19 C 8.212945 10.341353 6.483990 1.162038 9.052016 20 C 5.586534 7.825210 2.460863 5.391117 6.800082 21 C 6.496898 8.754494 3.730213 4.829994 7.667259 22 C 7.223559 9.472731 4.874595 3.508029 8.282061 23 C 7.153986 9.352156 5.086559 2.591445 8.114486 24 C 6.333419 8.483562 4.247805 3.510766 7.293915 25 C 5.497849 7.681145 2.867051 4.833027 6.595762 26 C 4.046111 4.374283 4.428895 11.355122 4.671997 27 C 4.424949 4.466753 5.189295 11.529607 4.794645 28 C 5.516511 5.054137 6.538653 12.845471 5.653695 29 C 6.208631 5.531374 7.209828 13.931140 6.335982 30 C 5.945506 5.452599 6.688144 13.797039 6.243154 31 C 4.932869 4.895894 5.361837 12.574551 5.461975 32 H 2.099364 2.149293 6.311812 9.590304 1.081614 33 H 3.231099 2.147083 6.148230 12.259029 3.143907 34 H 3.201829 4.964717 1.937985 8.169624 4.325866 35 H 5.080489 6.137186 3.321331 10.944402 6.141041 36 H 6.853723 8.903574 3.348550 7.711433 8.154753 37 H 6.862228 9.081601 4.070834 5.633879 8.060615 38 H 8.054075 10.286614 5.833976 3.487586 9.081642 39 H 6.598507 8.626325 4.888263 3.493139 7.434590 40 H 5.089268 7.160220 2.518060 5.648466 6.162403 41 H 4.207355 4.510729 4.934049 10.724510 4.581873 42 H 7.157928 6.259507 8.283500 14.934058 7.164432 43 H 6.741315 6.134100 7.447121 14.706848 7.016173 44 H 3.253884 3.964108 4.089453 10.979837 4.115340 45 H 2.503613 4.182481 2.757610 9.222777 3.736346 46 H 5.620914 6.929879 2.987790 9.629752 6.638849 47 H 6.624317 7.908863 3.466982 10.530729 7.727016 48 H 6.082179 6.931861 4.177756 11.319908 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370270 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877254 3.914917 2.558624 1.532847 0.000000 16 C 5.440087 2.965323 2.519972 1.503001 2.479399 17 C 7.201063 4.781582 4.814260 3.912139 4.671090 18 C 6.654107 4.379646 4.269152 3.668530 4.344412 19 C 10.347460 8.967284 8.931537 8.917520 9.256020 20 C 7.363545 5.360687 5.283153 4.931260 5.474568 21 C 8.356874 6.405019 6.528716 6.143626 6.764495 22 C 9.233414 7.485452 7.595810 7.341332 7.878812 23 C 9.229328 7.676560 7.630756 7.540170 7.927109 24 C 8.338002 6.830277 6.598523 6.595057 6.865468 25 C 7.362473 5.630404 5.342195 5.233177 5.556322 26 C 3.298439 2.513575 1.523527 2.534455 2.996354 27 C 3.698477 3.578583 2.531648 3.620543 3.664091 28 C 4.368073 4.719046 3.806486 4.768241 4.659184 29 C 4.692151 5.078043 4.349579 5.121794 5.098816 30 C 4.377415 4.391278 3.848008 4.420006 4.640092 31 C 3.687248 3.108497 2.562035 3.122626 3.617303 32 H 3.127963 4.450962 5.212200 6.617682 7.616828 33 H 1.081244 2.861084 3.568712 4.865855 5.897371 34 H 4.335559 2.645420 1.922152 2.490588 3.086358 35 H 4.918213 2.741262 2.168083 1.093866 2.154941 36 H 8.121773 5.739928 5.873581 4.948500 5.670592 37 H 8.604343 6.557581 6.819633 6.309620 7.042770 38 H 10.074170 8.348314 8.558670 8.273504 8.858488 39 H 8.583004 7.287393 6.940373 7.071514 7.207813 40 H 6.806559 5.139118 4.622476 4.606713 4.783119 41 H 3.970099 3.816285 2.721735 3.860954 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063919 43 H 5.035304 5.072337 4.697070 5.094412 5.353375 44 H 2.733546 1.091619 2.187423 2.819834 4.228798 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043594 4.214328 2.777255 2.166532 1.092312 47 H 6.835103 4.710517 3.511528 2.171882 1.093110 48 H 5.861850 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027642 2.501791 3.716789 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204713 4.268579 1.429409 2.799678 24 C 5.539504 4.941197 3.761912 2.452558 2.423085 25 C 4.156203 3.761355 2.484648 3.718515 1.401197 26 C 3.860869 6.241342 5.754901 10.299061 6.765071 27 C 4.871048 7.235785 6.555915 10.538431 7.375727 28 C 6.125460 8.527670 7.908389 11.874847 8.755642 29 C 6.573441 8.982840 8.551299 12.920853 9.549413 30 C 5.867104 8.209147 7.960236 12.736008 9.093681 31 C 4.524966 6.847022 6.606916 11.493043 7.764079 32 H 6.734770 7.891986 7.003025 8.833100 7.088854 33 H 5.726389 7.627587 7.211633 11.268038 8.068069 34 H 2.449426 4.198629 3.183609 7.107951 3.791407 35 H 2.118423 4.258758 4.329377 9.799964 5.699480 36 H 3.490676 1.080480 2.214035 6.603483 2.937943 37 H 4.826436 2.740048 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030583 2.683481 4.593671 2.150349 41 H 4.889203 7.135494 6.279337 9.776359 6.912618 42 H 7.638202 10.049921 9.628217 13.939487 10.620300 43 H 6.511044 8.766977 8.659811 13.627688 9.867903 44 H 3.387547 5.142999 5.010735 9.886223 6.130924 45 H 2.546514 3.913552 3.528518 8.130974 4.476557 46 H 2.764270 4.797626 4.187029 8.566504 5.081467 47 H 2.690369 4.481647 4.391714 9.422102 5.575191 48 H 3.434142 5.704556 5.400855 10.235442 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410888 1.385692 0.000000 26 C 8.037206 9.080041 9.037090 7.928991 6.716773 27 C 8.706945 9.616767 9.374751 8.153625 7.066777 28 C 10.089807 11.000316 10.734782 9.492252 8.429276 29 C 10.846831 11.857038 11.718220 10.530625 9.386358 30 C 10.325527 11.435306 11.459016 10.365943 9.133240 31 C 8.970759 10.103967 10.188220 9.146929 7.882908 32 H 7.861704 8.307933 8.037814 7.274655 6.769272 33 H 9.091088 10.051048 10.100884 9.189898 8.135256 34 H 5.119817 6.011378 5.855903 4.737749 3.548408 35 H 6.800499 8.070177 8.399378 7.541777 6.166720 36 H 2.929322 4.249267 5.271649 5.283887 4.287882 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407005 3.872709 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056704 8.683350 7.410361 6.424816 42 H 11.924507 12.923849 12.756467 11.548472 10.425908 43 H 11.052962 12.214984 12.322076 11.275195 10.009894 44 H 7.096840 8.254942 8.566856 7.787668 6.550989 45 H 5.418767 6.521212 6.821034 6.100115 4.907645 46 H 6.437410 7.422763 7.300709 6.143284 4.914354 47 H 6.772035 7.925774 8.079163 7.113896 5.803896 48 H 7.827754 8.929294 8.928934 7.816081 6.534909 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647179 5.636787 6.471241 7.242243 7.251082 33 H 3.123121 3.608512 4.018185 4.037147 3.598058 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048802 4.095581 36 H 7.295102 8.311704 9.598269 10.022407 9.203764 37 H 8.338165 9.148747 10.518058 11.160992 10.515343 38 H 10.058887 10.640904 12.026468 12.853647 12.385872 39 H 8.153829 8.194072 9.479249 10.610500 10.587457 40 H 5.895947 6.129931 7.470309 8.476727 8.315549 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730382 3.975651 4.912016 4.967096 4.035610 45 H 3.459160 4.487457 5.711461 6.131595 5.426068 46 H 3.320663 3.653178 4.737601 5.443684 5.226050 47 H 4.006116 4.725825 5.640503 5.962568 5.409027 48 H 2.663568 3.188117 3.927910 4.238672 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504137 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956632 4.914252 0.000000 35 H 2.824331 7.117140 4.793900 3.491832 0.000000 36 H 7.843998 8.692581 8.555292 5.240098 5.202169 37 H 9.137847 8.320777 9.275890 5.648706 6.813202 38 H 11.038829 9.063668 10.896906 7.035358 8.940032 39 H 9.445066 7.327912 9.457154 5.023257 8.080641 40 H 7.124052 6.406775 7.537820 2.760504 5.623178 41 H 3.368442 5.282073 4.153999 3.166231 4.518355 42 H 3.389593 8.028302 4.804140 6.929047 6.056310 43 H 2.135144 8.044006 4.123770 6.554277 4.566892 44 H 2.794778 5.150980 2.700680 3.634142 2.571256 45 H 4.099362 4.583059 3.797430 2.546993 3.019478 46 H 4.247892 7.381621 6.215961 2.660780 3.061639 47 H 4.429022 8.571899 6.826824 3.898461 2.516647 48 H 3.068112 7.874323 5.718284 3.755431 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298453 4.957222 4.301648 0.000000 40 H 4.759006 4.297640 4.956935 2.475006 0.000000 41 H 8.212492 8.814377 10.102514 7.348790 5.443123 42 H 11.085496 12.244290 13.925651 11.587199 9.496243 43 H 9.711943 11.159173 13.134118 11.549293 9.234270 44 H 6.034562 7.108857 9.064552 8.301819 6.104212 45 H 4.819487 5.519718 7.341612 6.672114 4.591794 46 H 5.809225 6.874064 8.448861 6.369887 4.033710 47 H 5.372350 6.959553 8.856141 7.532464 5.145924 48 H 6.701118 8.107871 9.919502 8.081760 5.695845 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966558 4.515000 0.000000 45 H 4.563336 7.190333 6.075226 1.773787 0.000000 46 H 3.492228 6.400055 6.061618 4.762850 4.396051 47 H 4.894156 6.877870 5.989448 4.917820 4.818022 48 H 3.550418 5.136701 4.551170 4.417391 4.731645 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310902 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0148615389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000016 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3288 3006. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000073 -0.000000968 -0.000000779 2 9 0.000000015 -0.000000166 -0.000000114 3 9 0.000000864 0.000001378 0.000000571 4 8 0.000000285 0.000000466 -0.000000048 5 7 -0.000000493 0.000000535 0.000000578 6 7 -0.000000865 0.000000284 0.000000732 7 7 -0.000000989 0.000000830 0.000000977 8 7 0.000000085 -0.000000382 -0.000000220 9 7 -0.000000174 -0.000000222 0.000000103 10 6 -0.000000731 0.000000569 0.000001218 11 6 -0.000000679 0.000000261 0.000000675 12 6 -0.000000405 0.000000047 0.000000196 13 6 0.000000055 0.000000099 -0.000000050 14 6 0.000000276 -0.000000259 -0.000000424 15 6 0.000000715 -0.000000086 -0.000000574 16 6 -0.000000067 -0.000000486 -0.000000484 17 6 -0.000000145 -0.000001100 -0.000000741 18 6 0.000000047 -0.000000675 -0.000000413 19 6 -0.000000586 -0.000000054 -0.000000381 20 6 -0.000000096 -0.000000552 -0.000000537 21 6 -0.000000363 -0.000000907 -0.000000432 22 6 -0.000000287 -0.000000826 -0.000000370 23 6 -0.000000078 -0.000000425 -0.000000166 24 6 0.000000023 -0.000000083 0.000000142 25 6 0.000000009 -0.000000104 -0.000000099 26 6 0.000000264 0.000000318 0.000000120 27 6 0.000000476 0.000000779 0.000000300 28 6 0.000000692 0.000001004 0.000000330 29 6 0.000000635 0.000000814 0.000000350 30 6 0.000000372 0.000000457 0.000000142 31 6 0.000000203 0.000000188 0.000000072 32 1 -0.000000895 0.000000803 0.000001292 33 1 -0.000000501 0.000000404 0.000000857 34 1 0.000000088 0.000000075 0.000000232 35 1 0.000000205 -0.000000401 -0.000000428 36 1 -0.000000418 -0.000001285 -0.000000846 37 1 -0.000000618 -0.000001144 -0.000000520 38 1 -0.000000656 -0.000000950 -0.000000422 39 1 0.000000186 0.000000253 0.000000021 40 1 0.000000322 0.000000018 -0.000000132 41 1 0.000000570 0.000000871 0.000000365 42 1 0.000000734 0.000001036 0.000000393 43 1 0.000000314 0.000000321 0.000000063 44 1 -0.000000481 -0.000000239 0.000000197 45 1 -0.000000491 -0.000000304 0.000000085 46 1 0.000000884 0.000000089 -0.000000478 47 1 0.000000884 -0.000000353 -0.000000850 48 1 0.000000887 0.000000071 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000060 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 71 DE= 3.77D-11 DEPred=-1.87D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00280 0.00319 0.00370 0.00770 Eigenvalues --- 0.00927 0.01005 0.01338 0.01521 0.01646 Eigenvalues --- 0.01804 0.01886 0.02037 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02254 0.02262 0.02271 0.02277 0.02377 Eigenvalues --- 0.02406 0.02491 0.02593 0.03158 0.04403 Eigenvalues --- 0.04737 0.04874 0.05164 0.05438 0.05571 Eigenvalues --- 0.05619 0.06025 0.06521 0.06875 0.07365 Eigenvalues --- 0.07802 0.08355 0.08948 0.09604 0.12684 Eigenvalues --- 0.14918 0.15341 0.15827 0.15908 0.15932 Eigenvalues --- 0.15991 0.15999 0.16003 0.16007 0.16008 Eigenvalues --- 0.16021 0.16109 0.16122 0.16802 0.18804 Eigenvalues --- 0.19323 0.19740 0.20999 0.21698 0.21935 Eigenvalues --- 0.22224 0.22887 0.22952 0.23499 0.23715 Eigenvalues --- 0.23948 0.24341 0.24613 0.24900 0.24953 Eigenvalues --- 0.25036 0.25136 0.25391 0.25863 0.26710 Eigenvalues --- 0.28087 0.29285 0.30391 0.30634 0.31564 Eigenvalues --- 0.33124 0.33721 0.33794 0.34446 0.34515 Eigenvalues --- 0.34587 0.34702 0.34806 0.35180 0.35334 Eigenvalues --- 0.35420 0.35471 0.35483 0.35505 0.35527 Eigenvalues --- 0.35762 0.35958 0.36076 0.36203 0.36664 Eigenvalues --- 0.39233 0.39787 0.41394 0.42262 0.42369 Eigenvalues --- 0.43035 0.44384 0.45115 0.45607 0.46782 Eigenvalues --- 0.46959 0.47108 0.47590 0.47991 0.48055 Eigenvalues --- 0.48163 0.49106 0.50413 0.50965 0.51746 Eigenvalues --- 0.52845 0.53888 0.54490 0.56266 0.59519 Eigenvalues --- 0.63516 0.66722 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.76190933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30438128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84335 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.874944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973198 6.686264 2 9 0 -2.017047 10.803564 2.800271 3 9 0 2.367673 9.393033 -0.053809 4 8 0 1.083265 8.432205 4.456984 5 7 0 1.115180 11.191252 5.098502 6 7 0 2.098569 10.919098 5.979721 7 7 0 2.727776 12.578475 4.577376 8 7 0 -0.485000 7.382063 6.489161 9 7 0 3.758851 4.215564 11.981490 10 6 0 3.039451 11.775692 5.626286 11 6 0 1.508627 12.177237 4.271041 12 6 0 -0.112509 10.433359 5.107231 13 6 0 -0.056900 9.194244 4.173445 14 6 0 -1.349255 8.335522 4.372094 15 6 0 -1.353007 7.109458 3.452107 16 6 0 -1.469537 7.890087 5.802524 17 6 0 -2.182038 7.279755 8.045874 18 6 0 -0.861747 7.036275 7.768035 19 6 0 2.977924 4.697886 11.268855 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112227 6.373122 10.060939 22 6 0 0.817147 5.799498 10.912012 23 6 0 2.015261 5.289626 10.393451 24 6 0 2.268020 5.364695 9.017980 25 6 0 1.329357 5.937637 8.174894 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174568 9.305660 1.964301 28 6 0 1.282513 9.740925 0.652585 29 6 0 0.310015 10.521383 0.047562 30 6 0 -0.809296 10.873658 0.794002 31 6 0 -0.914877 10.437470 2.104077 32 1 0 3.984007 11.826391 6.150816 33 1 0 0.881861 12.566862 3.480823 34 1 0 0.929523 8.011451 5.323502 35 1 0 -2.212378 8.964086 4.134462 36 1 0 -2.732096 7.071767 8.952304 37 1 0 -1.024545 6.785473 10.479742 38 1 0 0.627202 5.750494 11.978816 39 1 0 3.196454 4.971510 8.617819 40 1 0 1.520108 5.990636 7.108882 41 1 0 1.954785 8.699931 2.408050 42 1 0 0.430093 10.843361 -0.980668 43 1 0 -1.602566 11.481862 0.373421 44 1 0 -0.937590 11.088660 4.821832 45 1 0 -0.264822 10.108364 6.138163 46 1 0 -0.464717 6.500493 3.634446 47 1 0 -2.240787 6.497995 3.633350 48 1 0 -1.355317 7.415918 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240279 4.787499 0.000000 5 N 5.431376 3.904230 5.598985 2.832826 0.000000 6 N 5.897998 5.201975 6.229348 3.087751 1.348210 7 N 7.617674 5.368589 5.632458 4.462114 2.190074 8 N 2.554128 5.259443 7.415673 2.773445 4.359407 9 N 9.344967 12.690844 13.175355 9.030893 10.150111 10 C 7.183267 5.873633 6.196114 4.046336 2.079169 11 C 6.594945 4.059620 5.214794 3.773694 1.345978 12 C 4.082285 3.014363 5.819786 2.420188 1.442809 13 C 4.030450 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001300 5.875585 2.435920 3.841393 15 C 3.714096 3.809495 5.599073 2.948704 5.046147 16 C 1.736433 4.219199 7.160982 2.936183 4.251365 17 C 1.713962 6.321456 9.527365 4.987031 5.904105 18 C 2.541438 6.340809 8.784344 4.085921 5.319631 19 C 8.185958 11.573502 12.272715 7.996028 9.149146 20 C 3.980822 7.627108 9.487872 4.765583 6.028471 21 C 4.697829 8.716333 10.843334 6.088788 7.024720 22 C 6.071531 9.943523 11.643317 6.976342 7.934528 23 C 6.761466 10.213687 11.229754 6.781302 7.979713 24 C 6.292359 9.306073 9.926469 5.622806 7.116187 25 C 4.977434 7.985126 8.984955 4.484004 6.091841 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642863 3.658168 28 C 7.585881 4.077848 1.340744 4.028138 4.679489 29 C 7.827603 3.615557 2.348916 4.940201 5.158392 30 C 6.911247 2.342795 3.606130 4.791650 4.725800 31 C 5.591027 1.354064 4.064782 3.681009 3.695389 32 H 7.961163 6.948739 6.857925 4.775340 3.121048 33 H 6.793489 3.460642 4.977394 4.253098 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193153 35 H 2.838205 2.280767 6.221132 3.353831 4.118529 36 H 2.449561 7.230844 10.606884 6.051088 6.828138 37 H 4.422070 8.723783 11.369353 6.590007 7.276472 38 H 6.770047 10.806075 12.691784 7.998595 8.785141 39 H 7.118074 9.748708 9.769026 5.809865 7.443285 40 H 4.919147 7.364772 7.974887 3.631069 5.590350 41 H 6.557861 4.511602 2.590678 2.242623 3.761668 42 H 8.861469 4.503951 2.591667 5.984009 6.127534 43 H 7.349193 2.553720 4.506499 5.761040 5.458662 44 H 4.156951 2.309376 6.129584 3.357636 2.073870 45 H 3.483368 3.833421 6.766257 2.730056 2.039104 46 H 4.209350 4.649946 5.476536 2.608511 5.161662 47 H 3.466494 4.391128 6.573757 3.933047 5.952801 48 H 4.608310 3.474435 4.879190 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409645 6.401527 0.000000 9 N 9.149598 11.217054 7.629068 0.000000 10 C 1.320579 1.357134 5.698270 9.902611 0.000000 11 C 2.202393 1.319529 5.646972 11.309411 2.083591 12 C 2.426118 3.598539 3.370294 10.045090 3.464986 13 C 3.299061 4.401204 2.971500 10.015627 4.285091 14 C 4.598568 5.887867 2.477497 10.048369 5.715637 15 C 5.728487 6.915863 3.170401 10.356452 6.767162 16 C 4.683769 6.410882 1.303407 8.889195 5.954827 17 C 5.986435 8.013313 2.305160 7.757094 7.302862 18 C 5.199793 7.333550 1.377326 6.859996 6.501423 19 C 8.212897 10.341284 6.483990 1.162038 9.051945 20 C 5.586506 7.825179 2.460863 5.391117 6.800044 21 C 6.496912 8.754512 3.730217 4.829992 7.667267 22 C 7.223561 9.472731 4.874598 3.508028 8.282054 23 C 7.153943 9.352097 5.086559 2.591445 8.114424 24 C 6.333334 8.483452 4.247802 3.510766 7.293803 25 C 5.497765 7.681044 2.867047 4.833027 6.595658 26 C 4.046139 4.374292 4.428893 11.355115 4.672024 27 C 4.424992 4.466758 5.189292 11.529600 4.794682 28 C 5.516558 5.054152 6.538650 12.845464 5.653743 29 C 6.208673 5.531402 7.209825 13.931133 6.336030 30 C 5.945538 5.452632 6.688141 13.797032 6.243195 31 C 4.932894 4.895919 5.361835 12.574544 5.462005 32 H 2.099364 2.149293 6.311779 9.590211 1.081614 33 H 3.231098 2.147082 6.148215 12.258980 3.143907 34 H 3.201828 4.964688 1.937980 8.169618 4.325851 35 H 5.080484 6.137190 3.321331 10.944400 6.141040 36 H 6.853724 8.903596 3.348551 7.711437 8.154756 37 H 6.862280 9.081668 4.070843 5.633876 8.060668 38 H 8.054100 10.286644 5.833980 3.487585 9.081662 39 H 6.598387 8.626166 4.888257 3.493141 7.434434 40 H 5.089142 7.160071 2.518052 5.648465 6.162254 41 H 4.207400 4.510720 4.934045 10.724503 4.581905 42 H 7.157972 6.259538 8.283497 14.934051 7.164484 43 H 6.741343 6.134139 7.447119 14.706841 7.016214 44 H 3.253878 3.964116 4.089460 10.979832 4.115339 45 H 2.503599 4.182480 2.757607 9.222772 3.736337 46 H 5.620926 6.929862 2.987804 9.629775 6.638851 47 H 6.624320 7.908858 3.466990 10.530745 7.727017 48 H 6.082199 6.931861 4.177766 11.319927 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370259 1.552564 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201090 4.781610 4.814269 3.912139 4.671080 18 C 6.654106 4.379659 4.269155 3.668531 4.344413 19 C 10.347411 8.967275 8.931531 8.917521 9.256035 20 C 7.363529 5.360692 5.283153 4.931261 5.474575 21 C 8.356904 6.405056 6.528735 6.143632 6.764495 22 C 9.233427 7.485479 7.595824 7.341337 7.878815 23 C 9.229288 7.676556 7.630752 7.540172 7.927122 24 C 8.337915 6.830243 6.598501 6.595055 6.865491 25 C 7.362392 5.630368 5.342171 5.233173 5.556344 26 C 3.298433 2.513576 1.523527 2.534453 2.996348 27 C 3.698458 3.578586 2.531648 3.620541 3.664084 28 C 4.368062 4.719048 3.806486 4.768239 4.659174 29 C 4.692153 5.078044 4.349579 5.121791 5.098804 30 C 4.377429 4.391278 3.848008 4.420003 4.640080 31 C 3.687261 3.108496 2.562034 3.122623 3.617293 32 H 3.127963 4.450961 5.212209 6.617681 7.616837 33 H 1.081243 2.861086 3.568690 4.865849 5.897349 34 H 4.335528 2.645419 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154941 36 H 8.121808 5.739958 5.873591 4.948499 5.670579 37 H 8.604420 6.557648 6.819670 6.309631 7.042762 38 H 10.074211 8.348358 8.558693 8.273511 8.858486 39 H 8.582874 7.287335 6.940336 7.071508 7.207843 40 H 6.806431 5.139050 4.622430 4.606707 4.783153 41 H 3.970069 3.816288 2.721735 3.860951 3.815907 42 H 5.524754 6.125768 5.433381 6.173119 6.063908 43 H 5.035326 5.072336 4.697070 5.094410 5.353364 44 H 2.733559 1.091619 2.187426 2.819841 4.228802 45 H 3.303255 1.091623 2.176916 2.727264 4.170429 46 H 6.043571 4.214330 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861841 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241349 5.754903 10.299054 6.765071 27 C 4.871047 7.235788 6.555914 10.538425 7.375725 28 C 6.125459 8.527672 7.908388 11.874841 8.755640 29 C 6.573440 8.982844 8.551299 12.920847 9.549411 30 C 5.867104 8.209154 7.960238 12.736002 9.093681 31 C 4.524967 6.847030 6.606919 11.493037 7.764079 32 H 6.734756 7.891974 7.002995 8.833012 7.088806 33 H 5.726395 7.627626 7.211640 11.267995 8.068060 34 H 2.449425 4.198631 3.183608 7.107945 3.791405 35 H 2.118423 4.258760 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603487 2.937946 37 H 4.826443 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135494 6.279335 9.776352 6.912614 42 H 7.638201 10.049924 9.628217 13.939481 10.620299 43 H 6.511045 8.766986 8.659814 13.627682 9.867903 44 H 3.387565 5.143039 5.010757 9.886220 6.130937 45 H 2.546517 3.913581 3.528532 8.130971 4.476565 46 H 2.764271 4.797618 4.187034 8.566526 5.081479 47 H 2.690365 4.481626 4.391710 9.422116 5.575194 48 H 3.434141 5.704547 5.400857 10.235459 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037223 9.080055 9.037085 7.928969 6.716751 27 C 8.706961 9.616779 9.374746 8.153602 7.066753 28 C 10.089823 11.000329 10.734777 9.492230 8.429254 29 C 10.846847 11.857050 11.718215 10.530603 9.386337 30 C 10.325544 11.435319 11.459012 10.365923 9.133220 31 C 8.970777 10.103980 10.188216 9.146909 7.882887 32 H 7.861701 8.307913 8.037737 7.274527 6.769156 33 H 9.091125 10.051068 10.100851 9.189818 8.135182 34 H 5.119832 6.011389 5.855898 4.737727 3.548381 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261556 9.056716 8.683344 7.410337 6.424790 42 H 11.924523 12.923861 12.756462 11.548451 10.425887 43 H 11.052979 12.214998 12.322072 11.275175 10.009875 44 H 7.096884 8.254975 8.566858 7.787642 6.550963 45 H 5.418810 6.521244 6.821034 6.100085 4.907611 46 H 6.437413 7.422771 7.300728 6.143315 4.914384 47 H 6.772021 7.925766 8.079175 7.113926 5.803926 48 H 7.827756 8.929299 8.928948 7.816104 6.534930 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647212 5.636837 6.471304 7.242305 7.251132 33 H 3.123089 3.608456 4.018130 4.037113 3.598050 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758813 4.037038 4.994117 5.048802 4.095580 36 H 7.295109 8.311707 9.598271 10.022411 9.203772 37 H 8.338199 9.148779 10.518090 11.161024 10.515376 38 H 10.058910 10.640927 12.026491 12.853670 12.385895 39 H 8.153792 8.194033 9.479210 10.610463 10.587421 40 H 5.895904 6.129886 7.470267 8.476688 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967090 4.035604 45 H 3.459159 4.487460 5.711463 6.131594 5.426065 46 H 3.320652 3.653164 4.737584 5.443666 5.226034 47 H 4.006111 4.725818 5.640496 5.962560 5.409019 48 H 2.663564 3.188114 3.927904 4.238661 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504173 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956621 4.914215 0.000000 35 H 2.824330 7.117139 4.793909 3.491829 0.000000 36 H 7.844008 8.692573 8.555341 5.240101 5.202170 37 H 9.137881 8.320820 9.275975 5.648735 6.813213 38 H 11.038851 9.063677 10.896954 7.035377 8.940038 39 H 9.445031 7.327737 9.457031 5.023220 8.080632 40 H 7.124014 6.406616 7.537701 2.760447 5.623170 41 H 3.368442 5.282120 4.153934 3.166233 4.518354 42 H 3.389593 8.028369 4.804108 6.929048 6.056309 43 H 2.135144 8.044054 4.123779 6.554276 4.566892 44 H 2.794774 5.150977 2.700702 3.634144 2.571260 45 H 4.099358 4.583047 3.797440 2.546994 3.019464 46 H 4.247878 7.381629 6.215924 2.660791 3.061638 47 H 4.429016 8.571902 6.826811 3.898465 2.516650 48 H 3.068100 7.874346 5.718258 3.755443 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710671 2.458999 0.000000 39 H 6.298466 4.957222 4.301648 0.000000 40 H 4.759021 4.297641 4.956935 2.475004 0.000000 41 H 8.212492 8.814407 10.102536 7.348748 5.443074 42 H 11.085499 12.244322 13.925673 11.587163 9.496205 43 H 9.711952 11.159207 13.134141 11.549259 9.234236 44 H 6.034606 7.108932 9.064602 8.301769 6.104157 45 H 4.819518 5.519791 7.341660 6.672061 4.591728 46 H 5.809214 6.874059 8.448863 6.369926 4.033756 47 H 5.372324 6.959523 8.856124 7.532508 5.145976 48 H 6.701104 8.107866 9.919504 8.081789 5.695876 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966551 4.514994 0.000000 45 H 4.563341 7.190332 6.075221 1.773788 0.000000 46 H 3.492215 6.400037 6.061603 4.762854 4.396054 47 H 4.894150 6.877861 5.989440 4.917827 4.818017 48 H 3.550420 5.136689 4.551155 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150603418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000022 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000494 -0.000001085 -0.000000702 2 9 0.000000024 -0.000000178 -0.000000276 3 9 0.000001146 0.000001298 0.000000380 4 8 0.000000670 0.000000260 -0.000000439 5 7 -0.000000917 0.000000659 0.000000232 6 7 -0.000000370 0.000000360 0.000000912 7 7 -0.000000636 0.000000801 0.000001005 8 7 -0.000000415 -0.000000171 -0.000000698 9 7 -0.000000318 -0.000000144 -0.000000064 10 6 -0.000000833 0.000000528 0.000001137 11 6 -0.000000978 0.000000065 0.000001162 12 6 -0.000000188 -0.000000675 -0.000000055 13 6 -0.000000390 0.000000957 0.000000056 14 6 0.000000284 -0.000000420 -0.000000530 15 6 0.000000800 -0.000000205 -0.000000394 16 6 0.000000806 -0.000000582 -0.000000294 17 6 -0.000000175 -0.000000734 -0.000000962 18 6 -0.000000080 -0.000000930 -0.000000135 19 6 -0.000000139 -0.000000341 0.000000067 20 6 -0.000000139 -0.000000540 -0.000000282 21 6 -0.000000449 -0.000000787 -0.000000739 22 6 -0.000000063 -0.000000875 -0.000000415 23 6 -0.000000406 -0.000000276 0.000000001 24 6 -0.000000082 -0.000000053 -0.000000127 25 6 0.000000141 -0.000000220 -0.000000165 26 6 0.000000539 0.000000128 0.000000185 27 6 0.000000557 0.000000713 0.000000415 28 6 0.000000270 0.000001148 0.000000667 29 6 0.000000821 0.000000752 0.000000129 30 6 0.000000295 0.000000446 0.000000252 31 6 -0.000000019 0.000000531 0.000000064 32 1 -0.000000907 0.000000826 0.000001254 33 1 -0.000000611 0.000000537 0.000000760 34 1 0.000000044 -0.000000027 0.000000555 35 1 0.000000088 -0.000000423 -0.000000398 36 1 -0.000000255 -0.000001332 -0.000000810 37 1 -0.000000582 -0.000001092 -0.000000550 38 1 -0.000000604 -0.000000943 -0.000000403 39 1 0.000000203 0.000000201 0.000000083 40 1 0.000000229 0.000000040 -0.000000158 41 1 0.000000601 0.000000888 0.000000333 42 1 0.000000735 0.000001026 0.000000409 43 1 0.000000289 0.000000317 0.000000096 44 1 -0.000000511 -0.000000176 0.000000058 45 1 -0.000000564 -0.000000134 0.000000251 46 1 0.000000842 0.000000123 -0.000000540 47 1 0.000000825 -0.000000356 -0.000000853 48 1 0.000000917 0.000000094 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001332 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000110 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 72 DE= -1.77D-11 DEPred=-2.87D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00256 0.00317 0.00371 0.00775 Eigenvalues --- 0.00932 0.00997 0.01372 0.01497 0.01647 Eigenvalues --- 0.01805 0.01886 0.02039 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02241 Eigenvalues --- 0.02254 0.02262 0.02272 0.02281 0.02389 Eigenvalues --- 0.02419 0.02493 0.02593 0.03169 0.04473 Eigenvalues --- 0.04753 0.04906 0.05147 0.05425 0.05568 Eigenvalues --- 0.05619 0.05999 0.06512 0.06871 0.07230 Eigenvalues --- 0.07729 0.08350 0.08952 0.09624 0.12671 Eigenvalues --- 0.14883 0.15293 0.15869 0.15906 0.15932 Eigenvalues --- 0.15987 0.15999 0.16003 0.16007 0.16008 Eigenvalues --- 0.16019 0.16109 0.16119 0.16822 0.18698 Eigenvalues --- 0.19354 0.19671 0.21124 0.21893 0.21968 Eigenvalues --- 0.22213 0.22879 0.22948 0.23508 0.23719 Eigenvalues --- 0.23948 0.24373 0.24605 0.24898 0.24958 Eigenvalues --- 0.25033 0.25153 0.25386 0.25858 0.26789 Eigenvalues --- 0.28147 0.29274 0.30373 0.30647 0.31420 Eigenvalues --- 0.33095 0.33864 0.33955 0.34448 0.34516 Eigenvalues --- 0.34606 0.34700 0.34817 0.35146 0.35338 Eigenvalues --- 0.35420 0.35470 0.35483 0.35504 0.35532 Eigenvalues --- 0.35762 0.35952 0.36067 0.36253 0.36764 Eigenvalues --- 0.39207 0.39795 0.41392 0.42194 0.42400 Eigenvalues --- 0.43126 0.44412 0.45379 0.45611 0.46768 Eigenvalues --- 0.46979 0.47102 0.47494 0.47885 0.48073 Eigenvalues --- 0.48160 0.48979 0.50509 0.50669 0.51838 Eigenvalues --- 0.52750 0.53873 0.54475 0.56292 0.59555 Eigenvalues --- 0.63579 0.66756 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.28877018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38756982D-03 Quartic linear search produced a step of -0.30607. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 0.00000 -0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 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0.00432 0.00000 -0.00000 0.00000 0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 -0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.366856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973201 6.686264 2 9 0 -2.017049 10.803561 2.800266 3 9 0 2.367682 9.393041 -0.053802 4 8 0 1.083263 8.432203 4.456982 5 7 0 1.115174 11.191249 5.098506 6 7 0 2.098566 10.919091 5.979722 7 7 0 2.727771 12.578471 4.577380 8 7 0 -0.485002 7.382060 6.489159 9 7 0 3.758855 4.215565 11.981487 10 6 0 3.039448 11.775685 5.626287 11 6 0 1.508620 12.177236 4.271048 12 6 0 -0.112513 10.433354 5.107231 13 6 0 -0.056903 9.194242 4.173444 14 6 0 -1.349257 8.335517 4.372091 15 6 0 -1.353007 7.109454 3.452105 16 6 0 -1.469538 7.890083 5.802522 17 6 0 -2.182036 7.279762 8.045876 18 6 0 -0.861747 7.036276 7.768035 19 6 0 2.977926 4.697888 11.268853 20 6 0 0.125392 6.445016 8.681238 21 6 0 -0.112221 6.373134 10.060940 22 6 0 0.817154 5.799511 10.912012 23 6 0 2.015263 5.289627 10.393449 24 6 0 2.268016 5.364686 9.017976 25 6 0 1.329353 5.937628 8.174891 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174571 9.305664 1.964304 28 6 0 1.282518 9.740930 0.652589 29 6 0 0.310022 10.521388 0.047564 30 6 0 -0.809293 10.873660 0.794002 31 6 0 -0.914876 10.437470 2.104075 32 1 0 3.984006 11.826381 6.150814 33 1 0 0.881853 12.566866 3.480833 34 1 0 0.929521 8.011449 5.323501 35 1 0 -2.212381 8.964081 4.134460 36 1 0 -2.732092 7.071778 8.952307 37 1 0 -1.024533 6.785494 10.479743 38 1 0 0.627214 5.750515 11.978818 39 1 0 3.196446 4.971492 8.617814 40 1 0 1.520099 5.990618 7.108878 41 1 0 1.954787 8.699935 2.408053 42 1 0 0.430102 10.843368 -0.980665 43 1 0 -1.602563 11.481864 0.373419 44 1 0 -0.937594 11.088656 4.821831 45 1 0 -0.264830 10.108360 6.138163 46 1 0 -0.464716 6.500491 3.634442 47 1 0 -2.240786 6.497989 3.633348 48 1 0 -1.355319 7.415915 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787496 0.000000 5 N 5.431368 3.904232 5.598983 2.832827 0.000000 6 N 5.897991 5.201978 6.229339 3.087748 1.348211 7 N 7.617666 5.368590 5.632449 4.462112 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359404 9 N 9.344968 12.690845 13.175349 9.030891 10.150106 10 C 7.183260 5.873634 6.196102 4.046332 2.079170 11 C 6.594936 4.059621 5.214792 3.773695 1.345978 12 C 4.082278 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714100 3.809497 5.599079 2.948704 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251361 17 C 1.713962 6.321455 9.527364 4.987029 5.904093 18 C 2.541439 6.340810 8.784343 4.085920 5.319624 19 C 8.185959 11.573503 12.272709 7.996027 9.149141 20 C 3.980823 7.627109 9.487869 4.765581 6.028463 21 C 4.697830 8.716331 10.843328 6.088783 7.024705 22 C 6.071532 9.943522 11.643310 6.976337 7.934514 23 C 6.761467 10.213688 11.229749 6.781301 7.979707 24 C 6.292359 9.306076 9.926467 5.622808 7.116188 25 C 4.977434 7.985130 8.984954 4.484006 6.091843 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417412 3.623392 2.346040 2.642861 3.658166 28 C 7.585883 4.077848 1.340745 4.028136 4.679487 29 C 7.827605 3.615557 2.348916 4.940199 5.158391 30 C 6.911248 2.342795 3.606130 4.791650 4.725800 31 C 5.591028 1.354064 4.064782 3.681009 3.695389 32 H 7.961157 6.948740 6.857909 4.775335 3.121048 33 H 6.793480 3.460643 4.977399 4.253102 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193152 35 H 2.838204 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230843 10.606883 6.051085 6.828125 37 H 4.422072 8.723779 11.369345 6.590000 7.276452 38 H 6.770048 10.806072 12.691775 7.998589 8.785123 39 H 7.118074 9.748713 9.769027 5.809869 7.443293 40 H 4.919146 7.364779 7.974890 3.631076 5.590360 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861472 4.503951 2.591667 5.984007 6.127533 43 H 7.349195 2.553719 4.506499 5.761040 5.458662 44 H 4.156945 2.309378 6.129581 3.357636 2.073869 45 H 3.483358 3.833422 6.766257 2.730059 2.039104 46 H 4.209355 4.649946 5.476538 2.608509 5.161661 47 H 3.466500 4.391130 6.573764 3.933047 5.952801 48 H 4.608312 3.474435 4.879199 3.346278 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409642 6.401523 0.000000 9 N 9.149590 11.217047 7.629068 0.000000 10 C 1.320579 1.357135 5.698266 9.902602 0.000000 11 C 2.202392 1.319529 5.646969 11.309405 2.083591 12 C 2.426118 3.598539 3.370292 10.045087 3.464986 13 C 3.299059 4.401202 2.971500 10.015626 4.285089 14 C 4.598566 5.887865 2.477497 10.048369 5.715635 15 C 5.728485 6.915862 3.170401 10.356451 6.767159 16 C 4.683765 6.410878 1.303407 8.889195 5.954823 17 C 5.986423 8.013301 2.305159 7.757095 7.302851 18 C 5.199785 7.333542 1.377326 6.859996 6.501415 19 C 8.212890 10.341276 6.483990 1.162038 9.051936 20 C 5.586497 7.825171 2.460863 5.391117 6.800035 21 C 6.496895 8.754495 3.730217 4.829993 7.667249 22 C 7.223545 9.472714 4.874598 3.508028 8.282037 23 C 7.153935 9.352089 5.086559 2.591445 8.114415 24 C 6.333334 8.483453 4.247802 3.510765 7.293804 25 C 5.497766 7.681045 2.867047 4.833027 6.595659 26 C 4.046137 4.374288 4.428893 11.355113 4.672019 27 C 4.424985 4.466751 5.189291 11.529596 4.794673 28 C 5.516551 5.054144 6.538650 12.845459 5.653733 29 C 6.208668 5.531396 7.209826 13.931130 6.336022 30 C 5.945536 5.452628 6.688142 13.797030 6.243191 31 C 4.932893 4.895917 5.361836 12.574543 5.462002 32 H 2.099364 2.149293 6.311775 9.590201 1.081614 33 H 3.231099 2.147082 6.148214 12.258976 3.143907 34 H 3.201823 4.964684 1.937979 8.169616 4.325846 35 H 5.080484 6.137189 3.321330 10.944400 6.141039 36 H 6.853710 8.903581 3.348550 7.711437 8.154742 37 H 6.862257 9.081645 4.070842 5.633877 8.060644 38 H 8.054080 10.286622 5.833980 3.487585 9.081640 39 H 6.598394 8.626175 4.888258 3.493139 7.434442 40 H 5.089151 7.160081 2.518053 5.648465 6.162264 41 H 4.207391 4.510712 4.934044 10.724498 4.581894 42 H 7.157967 6.259531 8.283498 14.934047 7.164476 43 H 6.741342 6.134136 7.447121 14.706840 7.016211 44 H 3.253880 3.964115 4.089460 10.979831 4.115340 45 H 2.503603 4.182481 2.757606 9.222771 3.736340 46 H 5.620923 6.929859 2.987805 9.629776 6.638846 47 H 6.624318 7.908857 3.466989 10.530744 7.727014 48 H 6.082198 6.931861 4.177765 11.319927 6.979248 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201078 4.781600 4.814266 3.912139 4.671084 18 C 6.654098 4.379653 4.269154 3.668532 4.344415 19 C 10.347405 8.967272 8.931530 8.917521 9.256035 20 C 7.363521 5.360687 5.283151 4.931261 5.474576 21 C 8.356888 6.405046 6.528730 6.143631 6.764497 22 C 9.233413 7.485470 7.595820 7.341337 7.878817 23 C 9.229282 7.676552 7.630751 7.540172 7.927123 24 C 8.337917 6.830245 6.598503 6.595055 6.865490 25 C 7.362393 5.630370 5.342174 5.233174 5.556343 26 C 3.298432 2.513576 1.523527 2.534455 2.996350 27 C 3.698457 3.578584 2.531648 3.620543 3.664088 28 C 4.368060 4.719046 3.806486 4.768241 4.659179 29 C 4.692152 5.078043 4.349579 5.121794 5.098809 30 C 4.377428 4.391278 3.848008 4.420006 4.640085 31 C 3.687260 3.108497 2.562035 3.122626 3.617297 32 H 3.127964 4.450961 5.212206 6.617679 7.616833 33 H 1.081243 2.861085 3.568692 4.865851 5.897353 34 H 4.335527 2.645417 1.922151 2.490589 3.086366 35 H 4.918218 2.741257 2.168082 1.093867 2.154942 36 H 8.121793 5.739947 5.873587 4.948500 5.670584 37 H 8.604397 6.557633 6.819662 6.309630 7.042765 38 H 10.074191 8.348345 8.558687 8.273509 8.858489 39 H 8.582883 7.287341 6.940340 7.071509 7.207840 40 H 6.806442 5.139058 4.622436 4.606708 4.783150 41 H 3.970068 3.816286 2.721735 3.860952 3.815911 42 H 5.524753 6.125767 5.433381 6.173121 6.063913 43 H 5.035326 5.072337 4.697070 5.094412 5.353368 44 H 2.733557 1.091619 2.187425 2.819841 4.228802 45 H 3.303254 1.091623 2.176917 2.727263 4.170428 46 H 6.043571 4.214329 2.777252 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825265 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501791 3.716788 1.401857 22 C 5.975478 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765069 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755638 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867106 8.209154 7.960239 12.736000 9.093680 31 C 4.524969 6.847029 6.606919 11.493036 7.764079 32 H 6.734752 7.891963 7.002987 8.833003 7.088796 33 H 5.726393 7.627614 7.211634 11.267990 8.068054 34 H 2.449424 4.198628 3.183606 7.107943 3.791402 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740041 2.728141 4.582628 2.161683 38 H 6.864455 5.069370 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776347 6.912611 42 H 7.638203 10.049925 9.628217 13.939477 10.620298 43 H 6.511048 8.766986 8.659815 13.627681 9.867904 44 H 3.387564 5.143032 5.010754 9.886219 6.130934 45 H 2.546513 3.913569 3.528525 8.130969 4.476561 46 H 2.764273 4.797624 4.187038 8.566527 5.081481 47 H 2.690365 4.481632 4.391712 9.422115 5.575195 48 H 3.434141 5.704549 5.400859 10.235460 6.522961 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037084 7.928970 6.716753 27 C 8.706955 9.616773 9.374742 8.153601 7.066754 28 C 10.089817 11.000323 10.734774 9.492230 8.429254 29 C 10.846843 11.857046 11.718213 10.530604 9.386338 30 C 10.325540 11.435316 11.459011 10.365924 9.133222 31 C 8.970774 10.103977 10.188215 9.146911 7.882890 32 H 7.861683 8.307895 8.037727 7.274527 6.769157 33 H 9.091111 10.051054 10.100846 9.189820 8.135185 34 H 5.119826 6.011384 5.855896 4.737728 3.548383 35 H 6.800503 8.070179 8.399376 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261549 9.056709 8.683340 7.410336 6.424790 42 H 11.924518 12.923856 12.756459 11.548451 10.425888 43 H 11.052977 12.214995 12.322072 11.275177 10.009877 44 H 7.096876 8.254968 8.566857 7.787645 6.550966 45 H 5.418799 6.521235 6.821032 6.100088 4.907615 46 H 6.437417 7.422774 7.300730 6.143314 4.914384 47 H 6.772024 7.925769 8.079174 7.113922 5.803922 48 H 7.827758 8.929301 8.928949 7.816103 6.534930 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647207 5.636826 6.471292 7.242295 7.251126 33 H 3.123093 3.608461 4.018135 4.037117 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048806 4.095584 36 H 7.295107 8.311705 9.598270 10.022411 9.203772 37 H 8.338192 9.148771 10.518082 11.161017 10.515371 38 H 10.058903 10.640919 12.026482 12.853663 12.385890 39 H 8.153796 8.194035 9.479212 10.610465 10.587425 40 H 5.895910 6.129890 7.470271 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967088 4.035603 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320652 3.653165 4.737586 5.443668 5.226035 47 H 4.006115 4.725823 5.640502 5.962567 5.409025 48 H 2.663568 3.188121 3.927912 4.238667 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956615 4.914217 0.000000 35 H 2.824333 7.117138 4.793910 3.491830 0.000000 36 H 7.844007 8.692559 8.555327 5.240098 5.202169 37 H 9.137876 8.320795 9.275954 5.648728 6.813211 38 H 11.038846 9.063654 10.896936 7.035371 8.940036 39 H 9.445035 7.327745 9.457041 5.023224 8.080633 40 H 7.124019 6.406626 7.537712 2.760454 5.623171 41 H 3.368442 5.282107 4.153939 3.166231 4.518357 42 H 3.389593 8.028359 4.804112 6.929047 6.056314 43 H 2.135144 8.044050 4.123782 6.554277 4.566896 44 H 2.794773 5.150979 2.700697 3.634143 2.571260 45 H 4.099358 4.583051 3.797437 2.546995 3.019462 46 H 4.247879 7.381623 6.215927 2.660791 3.061638 47 H 4.429021 8.571897 6.826815 3.898465 2.516651 48 H 3.068103 7.874342 5.718264 3.755444 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710672 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814398 10.102527 7.348750 5.443079 42 H 11.085499 12.244315 13.925666 11.587165 9.496209 43 H 9.711952 11.159202 13.134136 11.549263 9.234241 44 H 6.034598 7.108920 9.064592 8.301775 6.104165 45 H 4.819505 5.519775 7.341649 6.672069 4.591738 46 H 5.809221 6.874065 8.448868 6.369924 4.033753 47 H 5.372331 6.959530 8.856128 7.532502 5.145968 48 H 6.701108 8.107869 9.919506 8.081788 5.695874 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773787 0.000000 46 H 3.492217 6.400038 6.061604 4.762853 4.396054 47 H 4.894154 6.877868 5.989446 4.917827 4.818016 48 H 3.550427 5.136696 4.551158 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154423474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000267 -0.000000949 -0.000000779 2 9 0.000000020 -0.000000165 -0.000000145 3 9 0.000000969 0.000001342 0.000000500 4 8 0.000000183 0.000000314 0.000000188 5 7 -0.000000416 0.000000450 0.000000493 6 7 -0.000000785 0.000000312 0.000000615 7 7 -0.000000819 0.000000991 0.000000891 8 7 -0.000000053 -0.000000354 -0.000000222 9 7 -0.000000218 -0.000000205 0.000000058 10 6 -0.000000853 0.000000421 0.000001298 11 6 -0.000000899 0.000000207 0.000000921 12 6 -0.000000412 -0.000000100 0.000000251 13 6 0.000000055 0.000000330 0.000000012 14 6 0.000000241 -0.000000231 -0.000000405 15 6 0.000000806 -0.000000104 -0.000000574 16 6 0.000000309 -0.000000512 -0.000000432 17 6 -0.000000099 -0.000001088 -0.000000702 18 6 0.000000009 -0.000000667 -0.000000542 19 6 -0.000000127 -0.000000336 0.000000036 20 6 -0.000000176 -0.000000561 -0.000000385 21 6 -0.000000393 -0.000000774 -0.000000582 22 6 -0.000000548 -0.000000718 -0.000000278 23 6 -0.000000274 -0.000000322 -0.000000190 24 6 0.000000049 -0.000000026 -0.000000302 25 6 -0.000000028 -0.000000184 -0.000000173 26 6 0.000000339 0.000000313 0.000000128 27 6 0.000000468 0.000000775 0.000000338 28 6 0.000000600 0.000001001 0.000000469 29 6 0.000000630 0.000000840 0.000000259 30 6 0.000000343 0.000000462 0.000000150 31 6 0.000000221 0.000000197 0.000000107 32 1 -0.000000884 0.000000830 0.000001273 33 1 -0.000000515 0.000000437 0.000000788 34 1 0.000000179 0.000000142 0.000000018 35 1 0.000000128 -0.000000471 -0.000000464 36 1 -0.000000359 -0.000001328 -0.000000856 37 1 -0.000000586 -0.000001141 -0.000000540 38 1 -0.000000640 -0.000000975 -0.000000350 39 1 0.000000273 0.000000207 0.000000040 40 1 0.000000296 0.000000053 -0.000000113 41 1 0.000000576 0.000000885 0.000000329 42 1 0.000000732 0.000001035 0.000000377 43 1 0.000000301 0.000000327 0.000000069 44 1 -0.000000469 -0.000000271 0.000000154 45 1 -0.000000517 -0.000000181 0.000000094 46 1 0.000000855 0.000000083 -0.000000473 47 1 0.000000854 -0.000000348 -0.000000847 48 1 0.000000903 0.000000059 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001342 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 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 73 DE= 5.91D-12 DEPred=-1.37D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00242 0.00313 0.00361 0.00771 Eigenvalues --- 0.00929 0.01016 0.01349 0.01538 0.01645 Eigenvalues --- 0.01805 0.01885 0.02037 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02279 0.02391 Eigenvalues --- 0.02407 0.02492 0.02594 0.03162 0.04479 Eigenvalues --- 0.04751 0.04865 0.05167 0.05440 0.05571 Eigenvalues --- 0.05620 0.06034 0.06522 0.06908 0.07362 Eigenvalues --- 0.07861 0.08355 0.08948 0.09635 0.12692 Eigenvalues --- 0.15013 0.15375 0.15859 0.15919 0.15939 Eigenvalues --- 0.15991 0.15999 0.16002 0.16007 0.16010 Eigenvalues --- 0.16022 0.16113 0.16129 0.16811 0.18805 Eigenvalues --- 0.19337 0.19832 0.21031 0.21840 0.21983 Eigenvalues --- 0.22239 0.22917 0.22973 0.23500 0.23722 Eigenvalues --- 0.23952 0.24468 0.24651 0.24925 0.24960 Eigenvalues --- 0.25047 0.25187 0.25401 0.25859 0.26796 Eigenvalues --- 0.28178 0.29287 0.30404 0.30691 0.31628 Eigenvalues --- 0.33141 0.33795 0.33991 0.34450 0.34514 Eigenvalues --- 0.34597 0.34699 0.34814 0.35187 0.35336 Eigenvalues --- 0.35420 0.35470 0.35481 0.35508 0.35525 Eigenvalues --- 0.35785 0.35951 0.36057 0.36242 0.36679 Eigenvalues --- 0.39172 0.39782 0.41419 0.42204 0.42433 Eigenvalues --- 0.43373 0.44413 0.45384 0.45610 0.46784 Eigenvalues --- 0.47017 0.47205 0.47618 0.48096 0.48116 Eigenvalues --- 0.48169 0.48955 0.50496 0.51073 0.52318 Eigenvalues --- 0.52870 0.53858 0.54472 0.56367 0.59653 Eigenvalues --- 0.63661 0.66902 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.51481322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92762139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26172 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88478 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 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-0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.606920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973199 6.686265 2 9 0 -2.017045 10.803567 2.800270 3 9 0 2.367674 9.393027 -0.053807 4 8 0 1.083264 8.432206 4.456985 5 7 0 1.115179 11.191255 5.098500 6 7 0 2.098572 10.919100 5.979715 7 7 0 2.727773 12.578476 4.577366 8 7 0 -0.485001 7.382066 6.489163 9 7 0 3.758851 4.215558 11.981489 10 6 0 3.039453 11.775694 5.626276 11 6 0 1.508622 12.177238 4.271037 12 6 0 -0.112508 10.433359 5.107232 13 6 0 -0.056901 9.194246 4.173446 14 6 0 -1.349255 8.335523 4.372095 15 6 0 -1.353007 7.109459 3.452110 16 6 0 -1.469537 7.890089 5.802526 17 6 0 -2.182038 7.279757 8.045876 18 6 0 -0.861747 7.036276 7.768037 19 6 0 2.977923 4.697882 11.268855 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112231 6.373113 10.060939 22 6 0 0.817142 5.799488 10.912011 23 6 0 2.015260 5.289623 10.393451 24 6 0 2.268023 5.364702 9.017981 25 6 0 1.329360 5.937645 8.174896 26 6 0 0.057229 9.651102 2.724518 27 6 0 1.174569 9.305659 1.964303 28 6 0 1.282514 9.740922 0.652587 29 6 0 0.310018 10.521380 0.047562 30 6 0 -0.809294 10.873658 0.794002 31 6 0 -0.914875 10.437472 2.104077 32 1 0 3.984012 11.826393 6.150801 33 1 0 0.881854 12.566864 3.480823 34 1 0 0.929522 8.011451 5.323504 35 1 0 -2.212379 8.964087 4.134464 36 1 0 -2.732096 7.071768 8.952305 37 1 0 -1.024552 6.785457 10.479741 38 1 0 0.627195 5.750477 11.978815 39 1 0 3.196460 4.971522 8.617821 40 1 0 1.520114 5.990650 7.108885 41 1 0 1.954784 8.699929 2.408052 42 1 0 0.430096 10.843357 -0.980668 43 1 0 -1.602563 11.481863 0.373420 44 1 0 -0.937591 11.088660 4.821835 45 1 0 -0.264819 10.108366 6.138165 46 1 0 -0.464717 6.500494 3.634449 47 1 0 -2.240787 6.497996 3.633353 48 1 0 -1.355317 7.415919 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899468 0.000000 3 F 8.709155 5.418592 0.000000 4 O 4.641567 4.240280 4.787497 0.000000 5 N 5.431378 3.904227 5.598985 2.832828 0.000000 6 N 5.898003 5.201974 6.229342 3.087750 1.348210 7 N 7.617676 5.368582 5.632452 4.462114 2.190074 8 N 2.554128 5.259445 7.415671 2.773445 4.359408 9 N 9.344969 12.690848 13.175352 9.030894 10.150117 10 C 7.183271 5.873628 6.196106 4.046335 2.079169 11 C 6.594945 4.059613 5.214794 3.773695 1.345978 12 C 4.082286 3.014364 5.819787 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400384 2.493499 14 C 2.843844 3.001303 5.875584 2.435920 3.841394 15 C 3.714096 3.809498 5.599072 2.948704 5.046147 16 C 1.736434 4.219202 7.160981 2.936182 4.251365 17 C 1.713962 6.321459 9.527363 4.987031 5.904107 18 C 2.541439 6.340812 8.784342 4.085921 5.319634 19 C 8.185960 11.573505 12.272712 7.996029 9.149152 20 C 3.980823 7.627111 9.487869 4.765583 6.028474 21 C 4.697829 8.716338 10.843334 6.088791 7.024729 22 C 6.071532 9.943529 11.643317 6.976345 7.934537 23 C 6.761467 10.213690 11.229751 6.781303 7.979718 24 C 6.292359 9.306073 9.926463 5.622804 7.116186 25 C 4.977435 7.985126 8.984949 4.484001 6.091839 26 C 5.256067 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623391 2.346040 2.642862 3.658167 28 C 7.585881 4.077848 1.340745 4.028136 4.679488 29 C 7.827604 3.615557 2.348916 4.940200 5.158391 30 C 6.911249 2.342795 3.606130 4.791650 4.725798 31 C 5.591030 1.354064 4.064782 3.681009 3.695386 32 H 7.961169 6.948735 6.857914 4.775338 3.121048 33 H 6.793486 3.460633 4.977400 4.253100 2.136264 34 H 4.123366 4.779631 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221133 3.353831 4.118529 36 H 2.449561 7.230847 10.606882 6.051088 6.828140 37 H 4.422071 8.723791 11.369356 6.590012 7.276486 38 H 6.770047 10.806082 12.691786 7.998599 8.785153 39 H 7.118075 9.748706 9.769018 5.809861 7.443280 40 H 4.919148 7.364769 7.974879 3.631062 5.590341 41 H 6.557860 4.511602 2.590678 2.242621 3.761669 42 H 8.861470 4.503951 2.591667 5.984008 6.127533 43 H 7.349195 2.553719 4.506499 5.761040 5.458659 44 H 4.156949 2.309378 6.129587 3.357636 2.073869 45 H 3.483371 3.833424 6.766257 2.730056 2.039104 46 H 4.209349 4.649948 5.476533 2.608510 5.161662 47 H 3.466493 4.391131 6.573756 3.933047 5.952801 48 H 4.608309 3.474437 4.879189 3.346277 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401528 0.000000 9 N 9.149606 11.217065 7.629068 0.000000 10 C 1.320579 1.357135 5.698273 9.902622 0.000000 11 C 2.202392 1.319529 5.646972 11.309418 2.083591 12 C 2.426118 3.598539 3.370293 10.045092 3.464986 13 C 3.299060 4.401201 2.971500 10.015629 4.285089 14 C 4.598568 5.887865 2.477497 10.048369 5.715637 15 C 5.728487 6.915860 3.170401 10.356450 6.767160 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986440 8.013316 2.305159 7.757095 7.302868 18 C 5.199799 7.333554 1.377326 6.859997 6.501429 19 C 8.212905 10.341294 6.483991 1.162038 9.051956 20 C 5.586513 7.825186 2.460862 5.391118 6.800052 21 C 6.496925 8.754526 3.730218 4.829993 7.667283 22 C 7.223575 9.472746 4.874598 3.508029 8.282071 23 C 7.153951 9.352107 5.086559 2.591445 8.114434 24 C 6.333334 8.483453 4.247801 3.510766 7.293805 25 C 5.497764 7.681043 2.867046 4.833028 6.595658 26 C 4.046136 4.374286 4.428893 11.355116 4.672018 27 C 4.424987 4.466752 5.189291 11.529599 4.794674 28 C 5.516553 5.054145 6.538649 12.845462 5.653734 29 C 6.208668 5.531393 7.209825 13.931133 6.336021 30 C 5.945534 5.452622 6.688142 13.797032 6.243187 31 C 4.932890 4.895911 5.361836 12.574546 5.461999 32 H 2.099365 2.149293 6.311783 9.590226 1.081614 33 H 3.231098 2.147082 6.148215 12.258987 3.143907 34 H 3.201830 4.964690 1.937979 8.169619 4.325852 35 H 5.080485 6.137188 3.321330 10.944401 6.141040 36 H 6.853729 8.903600 3.348550 7.711438 8.154763 37 H 6.862298 9.081687 4.070844 5.633877 8.060690 38 H 8.054118 10.286663 5.833981 3.487586 9.081684 39 H 6.598381 8.626163 4.888256 3.493140 7.434430 40 H 5.089132 7.160062 2.518050 5.648465 6.162245 41 H 4.207395 4.510717 4.934043 10.724501 4.581899 42 H 7.157967 6.259529 8.283497 14.934050 7.164475 43 H 6.741339 6.134129 7.447120 14.706842 7.016206 44 H 3.253879 3.964116 4.089458 10.979833 4.115339 45 H 2.503600 4.182481 2.757607 9.222773 3.736338 46 H 5.620926 6.929859 2.987804 9.629773 6.638849 47 H 6.624320 7.908855 3.466990 10.530743 7.727015 48 H 6.082197 6.931857 4.177765 11.319925 6.979247 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877240 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965330 2.519974 1.503001 2.479399 17 C 7.201090 4.781609 4.814269 3.912139 4.671079 18 C 6.654107 4.379659 4.269156 3.668532 4.344412 19 C 10.347418 8.967277 8.931532 8.917522 9.256033 20 C 7.363532 5.360692 5.283154 4.931261 5.474573 21 C 8.356913 6.405061 6.528739 6.143633 6.764492 22 C 9.233438 7.485484 7.595827 7.341338 7.878813 23 C 9.229294 7.676557 7.630753 7.540172 7.927121 24 C 8.337914 6.830240 6.598500 6.595054 6.865490 25 C 7.362389 5.630364 5.342169 5.233172 5.556343 26 C 3.298428 2.513576 1.523527 2.534454 2.996349 27 C 3.698456 3.578586 2.531648 3.620541 3.664083 28 C 4.368059 4.719049 3.806486 4.768238 4.659174 29 C 4.692149 5.078045 4.349579 5.121792 5.098805 30 C 4.377423 4.391279 3.848008 4.420005 4.640082 31 C 3.687254 3.108497 2.562034 3.122625 3.617296 32 H 3.127963 4.450961 5.212207 6.617681 7.616835 33 H 1.081243 2.861085 3.568689 4.865847 5.897347 34 H 4.335530 2.645418 1.922151 2.490587 3.086364 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121809 5.739958 5.873591 4.948499 5.670578 37 H 8.604433 6.557657 6.819675 6.309633 7.042759 38 H 10.074225 8.348365 8.558698 8.273512 8.858483 39 H 8.582870 7.287329 6.940332 7.071507 7.207842 40 H 6.806423 5.139041 4.622424 4.606704 4.783154 41 H 3.970070 3.816288 2.721735 3.860950 3.815906 42 H 5.524750 6.125769 5.433381 6.173119 6.063908 43 H 5.035320 5.072337 4.697070 5.094411 5.353366 44 H 2.733558 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176916 2.727265 4.170430 46 H 6.043570 4.214329 2.777253 2.166532 1.092312 47 H 6.835094 4.710518 3.511528 2.171883 1.093110 48 H 5.861838 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027637 2.501791 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156200 3.761360 2.484648 3.718515 1.401197 26 C 3.860869 6.241349 5.754903 10.299055 6.765071 27 C 4.871046 7.235787 6.555913 10.538424 7.375724 28 C 6.125458 8.527671 7.908387 11.874839 8.755639 29 C 6.573441 8.982844 8.551299 12.920846 9.549411 30 C 5.867105 8.209155 7.960239 12.736003 9.093682 31 C 4.524968 6.847032 6.606921 11.493038 7.764081 32 H 6.734759 7.891982 7.003003 8.833027 7.088816 33 H 5.726393 7.627624 7.211640 11.268001 8.068062 34 H 2.449423 4.198630 3.183607 7.107946 3.791405 35 H 2.118423 4.258759 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826444 2.740038 2.728142 4.582628 2.161683 38 H 6.864456 5.069368 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593670 2.150349 41 H 4.889199 7.135492 6.279333 9.776350 6.912613 42 H 7.638201 10.049924 9.628217 13.939480 10.620298 43 H 6.511047 8.766987 8.659816 13.627683 9.867905 44 H 3.387562 5.143037 5.010756 9.886221 6.130936 45 H 2.546518 3.913582 3.528533 8.130972 4.476566 46 H 2.764271 4.797617 4.187033 8.566524 5.081477 47 H 2.690365 4.481624 4.391709 9.422114 5.575192 48 H 3.434141 5.704545 5.400856 10.235457 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037226 9.080057 9.037086 7.928967 6.716748 27 C 8.706962 9.616780 9.374745 8.153598 7.066749 28 C 10.089823 11.000329 10.734776 9.492226 8.429249 29 C 10.846849 11.857052 11.718215 10.530600 9.386333 30 C 10.325547 11.435322 11.459013 10.365920 9.133218 31 C 8.970781 10.103984 10.188217 9.146907 7.882886 32 H 7.861720 8.307934 8.037750 7.274531 6.769158 33 H 9.091133 10.051076 10.100856 9.189817 8.135179 34 H 5.119834 6.011391 5.855898 4.737724 3.548378 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929313 4.249263 5.271654 5.283898 4.287893 37 H 1.085243 2.133267 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084239 41 H 8.261556 9.056716 8.683343 7.410332 6.424785 42 H 11.924525 12.923863 12.756461 11.548447 10.425883 43 H 11.052983 12.215001 12.322074 11.275173 10.009873 44 H 7.096887 8.254979 8.566858 7.787638 6.550958 45 H 5.418815 6.521248 6.821034 6.100081 4.907606 46 H 6.437410 7.422768 7.300726 6.143314 4.914384 47 H 6.772016 7.925762 8.079172 7.113926 5.803926 48 H 7.827754 8.929297 8.928947 7.816102 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647206 5.636828 6.471294 7.242294 7.251122 33 H 3.123087 3.608458 4.018133 4.037113 3.598046 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758814 4.037039 4.994118 5.048804 4.095583 36 H 7.295109 8.311706 9.598270 10.022411 9.203773 37 H 8.338204 9.148783 10.518093 11.161029 10.515382 38 H 10.058914 10.640929 12.026493 12.853673 12.385900 39 H 8.153788 8.194027 9.479204 10.610457 10.587417 40 H 5.895898 6.129878 7.470260 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730381 3.975651 4.912015 4.967094 4.035607 45 H 3.459160 4.487459 5.711463 6.131595 5.426066 46 H 3.320652 3.653162 4.737582 5.443666 5.226035 47 H 4.006112 4.725818 5.640495 5.962560 5.409021 48 H 2.663565 3.188114 3.927904 4.238661 3.852741 31 32 33 34 35 31 C 0.000000 32 H 6.504166 0.000000 33 H 3.107728 4.159383 0.000000 34 H 4.433067 4.956623 4.914217 0.000000 35 H 2.824333 7.117139 4.793906 3.491829 0.000000 36 H 7.844009 8.692582 8.555339 5.240100 5.202169 37 H 9.137888 8.320845 9.275986 5.648739 6.813215 38 H 11.038856 9.063703 10.896966 7.035380 8.940039 39 H 9.445027 7.327733 9.457028 5.023216 8.080631 40 H 7.124009 6.406608 7.537693 2.760439 5.623167 41 H 3.368442 5.282113 4.153939 3.166231 4.518355 42 H 3.389593 8.028358 4.804109 6.929047 6.056311 43 H 2.135144 8.044045 4.123774 6.554276 4.566895 44 H 2.794776 5.150978 2.700700 3.634143 2.571259 45 H 4.099359 4.583049 3.797438 2.546993 3.019467 46 H 4.247879 7.381627 6.215923 2.660789 3.061638 47 H 4.429018 8.571901 6.826809 3.898463 2.516650 48 H 3.068102 7.874342 5.718256 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308840 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814409 10.102537 7.348741 5.443066 42 H 11.085499 12.244326 13.925677 11.587157 9.496198 43 H 9.711954 11.159214 13.134146 11.549255 9.234231 44 H 6.034604 7.108939 9.064608 8.301762 6.104148 45 H 4.819519 5.519801 7.341667 6.672054 4.591718 46 H 5.809213 6.874056 8.448860 6.369926 4.033758 47 H 5.372322 6.959518 8.856118 7.532509 5.145979 48 H 6.701103 8.107864 9.919502 8.081788 5.695876 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966556 4.514997 0.000000 45 H 4.563340 7.190334 6.075223 1.773787 0.000000 46 H 3.492213 6.400036 6.061604 4.762853 4.396054 47 H 4.894149 6.877861 5.989443 4.917826 4.818019 48 H 3.550420 5.136689 4.551157 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150901137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2249 199. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001064 -0.000000669 2 9 -0.000000069 -0.000000153 -0.000000105 3 9 0.000000915 0.000001376 0.000000556 4 8 0.000000395 0.000000268 0.000000013 5 7 -0.000000987 0.000000023 0.000000516 6 7 -0.000000441 0.000000479 0.000000833 7 7 -0.000000654 0.000000446 0.000001411 8 7 0.000000034 -0.000000289 -0.000000656 9 7 -0.000000359 -0.000000122 -0.000000080 10 6 -0.000000739 0.000000865 0.000000828 11 6 -0.000000530 0.000000679 0.000000931 12 6 -0.000000281 -0.000000286 0.000000087 13 6 -0.000000042 0.000000230 0.000000104 14 6 0.000000271 -0.000000242 -0.000000388 15 6 0.000000754 -0.000000131 -0.000000480 16 6 0.000000190 -0.000000560 -0.000000508 17 6 -0.000000422 -0.000000910 -0.000000769 18 6 -0.000000247 -0.000000701 -0.000000309 19 6 -0.000000237 -0.000000257 -0.000000057 20 6 -0.000000137 -0.000000562 -0.000000263 21 6 -0.000000431 -0.000000836 -0.000000357 22 6 -0.000000215 -0.000000819 -0.000000400 23 6 -0.000000229 -0.000000360 -0.000000077 24 6 0.000000037 -0.000000124 0.000000054 25 6 0.000000235 -0.000000252 -0.000000252 26 6 0.000000293 0.000000337 0.000000135 27 6 0.000000588 0.000000733 0.000000260 28 6 0.000000595 0.000001049 0.000000369 29 6 0.000000650 0.000000815 0.000000321 30 6 0.000000407 0.000000418 0.000000134 31 6 0.000000146 0.000000334 -0.000000029 32 1 -0.000001058 0.000000765 0.000001216 33 1 -0.000000719 0.000000503 0.000000637 34 1 0.000000125 0.000000175 0.000000150 35 1 0.000000137 -0.000000408 -0.000000449 36 1 -0.000000286 -0.000001304 -0.000000847 37 1 -0.000000587 -0.000001084 -0.000000563 38 1 -0.000000627 -0.000000931 -0.000000401 39 1 0.000000209 0.000000204 0.000000032 40 1 0.000000261 0.000000038 -0.000000227 41 1 0.000000602 0.000000876 0.000000380 42 1 0.000000743 0.000001030 0.000000411 43 1 0.000000300 0.000000318 0.000000092 44 1 -0.000000571 -0.000000147 0.000000049 45 1 -0.000000584 -0.000000255 0.000000234 46 1 0.000000875 0.000000094 -0.000000496 47 1 0.000000867 -0.000000337 -0.000000845 48 1 0.000000907 0.000000079 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000068 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 74 DE= -2.09D-11 DEPred=-3.61D-12 R= 5.80D+00 Trust test= 5.80D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00241 0.00315 0.00368 0.00775 Eigenvalues --- 0.00935 0.00997 0.01376 0.01501 0.01648 Eigenvalues --- 0.01804 0.01887 0.02038 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02285 0.02387 Eigenvalues --- 0.02431 0.02494 0.02596 0.03170 0.04474 Eigenvalues --- 0.04757 0.04886 0.05155 0.05428 0.05573 Eigenvalues --- 0.05621 0.06011 0.06514 0.06871 0.07247 Eigenvalues --- 0.07776 0.08351 0.08951 0.09627 0.12686 Eigenvalues --- 0.14939 0.15317 0.15890 0.15901 0.15938 Eigenvalues --- 0.15988 0.15999 0.16002 0.16007 0.16010 Eigenvalues --- 0.16021 0.16113 0.16122 0.16825 0.18735 Eigenvalues --- 0.19347 0.19696 0.21167 0.21919 0.22018 Eigenvalues --- 0.22231 0.22925 0.22957 0.23525 0.23722 Eigenvalues --- 0.23952 0.24440 0.24613 0.24902 0.24963 Eigenvalues --- 0.25034 0.25141 0.25396 0.25857 0.26826 Eigenvalues --- 0.28172 0.29279 0.30369 0.30594 0.31472 Eigenvalues --- 0.33092 0.33779 0.34023 0.34452 0.34516 Eigenvalues --- 0.34606 0.34703 0.34816 0.35174 0.35337 Eigenvalues --- 0.35420 0.35473 0.35482 0.35505 0.35535 Eigenvalues --- 0.35779 0.35956 0.36072 0.36272 0.36830 Eigenvalues --- 0.39229 0.39830 0.41421 0.42316 0.42416 Eigenvalues --- 0.43151 0.44430 0.45421 0.45616 0.46774 Eigenvalues --- 0.46994 0.47116 0.47664 0.47894 0.48097 Eigenvalues --- 0.48181 0.48999 0.50277 0.50836 0.51954 Eigenvalues --- 0.52778 0.53881 0.54473 0.56331 0.59558 Eigenvalues --- 0.63626 0.66998 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.75475990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22845692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64912 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.147384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973210 6.686265 2 9 0 -2.017049 10.803553 2.800267 3 9 0 2.367694 9.393058 -0.053796 4 8 0 1.083269 8.432203 4.456984 5 7 0 1.115164 11.191257 5.098503 6 7 0 2.098573 10.919094 5.979699 7 7 0 2.727737 12.578507 4.577376 8 7 0 -0.485000 7.382050 6.489156 9 7 0 3.758842 4.215541 11.981487 10 6 0 3.039439 11.775705 5.626264 11 6 0 1.508585 12.177263 4.271057 12 6 0 -0.112516 10.433350 5.107234 13 6 0 -0.056899 9.194240 4.173445 14 6 0 -1.349250 8.335509 4.372088 15 6 0 -1.352989 7.109443 3.452105 16 6 0 -1.469534 7.890078 5.802520 17 6 0 -2.182032 7.279773 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977915 4.697868 11.268854 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112202 6.373173 10.060946 22 6 0 0.817169 5.799544 10.912018 23 6 0 2.015255 5.289613 10.393450 24 6 0 2.267990 5.364631 9.017971 25 6 0 1.329331 5.937578 8.174886 26 6 0 0.057233 9.651102 2.724519 27 6 0 1.174580 9.305671 1.964308 28 6 0 1.282527 9.740941 0.652595 29 6 0 0.310028 10.521394 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984005 11.826403 6.150777 33 1 0 0.881801 12.566901 3.480859 34 1 0 0.929528 8.011447 5.323502 35 1 0 -2.212377 8.964067 4.134452 36 1 0 -2.732085 7.071794 8.952312 37 1 0 -1.024496 6.785571 10.479752 38 1 0 0.627245 5.750582 11.978828 39 1 0 3.196403 4.971400 8.617806 40 1 0 1.520061 5.990538 7.108869 41 1 0 1.954798 8.699945 2.408058 42 1 0 0.430109 10.843376 -0.980660 43 1 0 -1.602561 11.481860 0.373421 44 1 0 -0.937603 11.088645 4.821836 45 1 0 -0.264827 10.108354 6.138166 46 1 0 -0.464698 6.500482 3.634452 47 1 0 -2.240769 6.497978 3.633342 48 1 0 -1.355292 7.415902 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899453 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431355 3.904223 5.598976 2.832833 0.000000 6 N 5.897991 5.201969 6.229307 3.087739 1.348211 7 N 7.617652 5.368572 5.632448 4.462130 2.190074 8 N 2.554129 5.259445 7.415675 2.773448 4.359415 9 N 9.344968 12.690848 13.175356 9.030896 10.150129 10 C 7.183256 5.873620 6.196074 4.046335 2.079170 11 C 6.594916 4.059606 5.214808 3.773717 1.345978 12 C 4.082262 3.014365 5.819783 2.420189 1.442809 13 C 4.030442 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809503 5.599082 2.948699 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251362 17 C 1.713963 6.321446 9.527365 4.987027 5.904085 18 C 2.541439 6.340806 8.784345 4.085920 5.319627 19 C 8.185959 11.573505 12.272716 7.996031 9.149162 20 C 3.980823 7.627107 9.487872 4.765584 6.028473 21 C 4.697831 8.716316 10.843319 6.088772 7.024685 22 C 6.071533 9.943511 11.643304 6.976329 7.934502 23 C 6.761466 10.213689 11.229755 6.781305 7.979726 24 C 6.292357 9.306088 9.926486 5.622826 7.116236 25 C 4.977432 7.985142 8.984973 4.484027 6.091891 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911242 2.342795 3.606130 4.791650 4.725790 31 C 5.591021 1.354064 4.064782 3.681009 3.695380 32 H 7.961159 6.948726 6.857868 4.775332 3.121048 33 H 6.793452 3.460626 4.977443 4.253132 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221133 3.353831 4.118531 36 H 2.449563 7.230834 10.606884 6.051083 6.828114 37 H 4.422074 8.723751 11.369325 6.589977 7.276404 38 H 6.770050 10.806054 12.691762 7.998574 8.785095 39 H 7.118072 9.748735 9.769057 5.809899 7.443364 40 H 4.919142 7.364802 7.974922 3.631117 5.590438 41 H 6.557862 4.511603 2.590677 2.242621 3.761664 42 H 8.861467 4.503951 2.591667 5.984008 6.127524 43 H 7.349186 2.553719 4.506500 5.761040 5.458651 44 H 4.156920 2.309377 6.129583 3.357636 2.073867 45 H 3.483345 3.833426 6.766255 2.730058 2.039105 46 H 4.209361 4.649954 5.476551 2.608507 5.161664 47 H 3.466517 4.391132 6.573766 3.933044 5.952802 48 H 4.608323 3.474445 4.879196 3.346268 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401542 0.000000 9 N 9.149622 11.217095 7.629067 0.000000 10 C 1.320579 1.357134 5.698286 9.902650 0.000000 11 C 2.202392 1.319530 5.646983 11.309439 2.083591 12 C 2.426120 3.598539 3.370294 10.045094 3.464987 13 C 3.299051 4.401206 2.971501 10.015630 4.285085 14 C 4.598566 5.887868 2.477496 10.048367 5.715636 15 C 5.728477 6.915867 3.170394 10.356439 6.767156 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986429 8.013296 2.305160 7.757094 7.302855 18 C 5.199798 7.333553 1.377326 6.859996 6.501431 19 C 8.212920 10.341321 6.483990 1.162038 9.051982 20 C 5.586517 7.825193 2.460863 5.391117 6.800061 21 C 6.496884 8.754482 3.730213 4.829993 7.667242 22 C 7.223542 9.472713 4.874595 3.508029 8.282040 23 C 7.153964 9.352129 5.086559 2.591445 8.114456 24 C 6.333393 8.483529 4.247804 3.510765 7.293880 25 C 5.497825 7.681116 2.867051 4.833027 6.595731 26 C 4.046118 4.374285 4.428894 11.355117 4.672004 27 C 4.424959 4.466752 5.189294 11.529601 4.794652 28 C 5.516522 5.054139 6.538652 12.845465 5.653706 29 C 6.208642 5.531383 7.209827 13.931135 6.335995 30 C 5.945515 5.452610 6.688143 13.797034 6.243167 31 C 4.932876 4.895903 5.361837 12.574547 5.461984 32 H 2.099364 2.149293 6.311797 9.590261 1.081614 33 H 3.231099 2.147082 6.148225 12.259007 3.143907 34 H 3.201823 4.964705 1.937983 8.169619 4.325856 35 H 5.080488 6.137188 3.321331 10.944401 6.141041 36 H 6.853715 8.903572 3.348550 7.711434 8.154745 37 H 6.862219 9.081596 4.070835 5.633878 8.060605 38 H 8.054060 10.286599 5.833976 3.487586 9.081622 39 H 6.598477 8.626284 4.888262 3.493138 7.434549 40 H 5.089241 7.160186 2.518059 5.648465 6.162369 41 H 4.207364 4.510722 4.934048 10.724505 4.581877 42 H 7.157940 6.259516 8.283499 14.934052 7.164446 43 H 6.741324 6.134114 7.447120 14.706843 7.016186 44 H 3.253884 3.964110 4.089456 10.979834 4.115340 45 H 2.503611 4.182482 2.757609 9.222774 3.736345 46 H 5.620914 6.929872 2.987793 9.629758 6.638846 47 H 6.624315 7.908861 3.466985 10.530735 7.727014 48 H 6.082182 6.931860 4.177758 11.319912 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370267 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877252 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201065 4.781586 4.814261 3.912139 4.671089 18 C 6.654101 4.379647 4.269152 3.668531 4.344413 19 C 10.347437 8.967278 8.931533 8.917520 9.256024 20 C 7.363534 5.360685 5.283151 4.931260 5.474570 21 C 8.356867 6.405021 6.528717 6.143627 6.764497 22 C 9.233403 7.485451 7.595809 7.341333 7.878815 23 C 9.229308 7.676556 7.630753 7.540171 7.927113 24 C 8.337977 6.830270 6.598519 6.595057 6.865474 25 C 7.362451 5.630397 5.342191 5.233176 5.556327 26 C 3.298438 2.513575 1.523527 2.534455 2.996354 27 C 3.698471 3.578583 2.531648 3.620543 3.664091 28 C 4.368071 4.719045 3.806485 4.768241 4.659183 29 C 4.692153 5.078043 4.349579 5.121794 5.098814 30 C 4.377421 4.391277 3.848007 4.420006 4.640090 31 C 3.687254 3.108496 2.562034 3.122626 3.617302 32 H 3.127963 4.450962 5.212200 6.617680 7.616827 33 H 1.081244 2.861084 3.568707 4.865856 5.897368 34 H 4.335548 2.645419 1.922152 2.490589 3.086361 35 H 4.918216 2.741261 2.168083 1.093867 2.154941 36 H 8.121776 5.739932 5.873582 4.948501 5.670591 37 H 8.604344 6.557587 6.819636 6.309622 7.042770 38 H 10.074162 8.348315 8.558670 8.273504 8.858489 39 H 8.582972 7.287382 6.940367 7.071513 7.207819 40 H 6.806532 5.139107 4.622469 4.606713 4.783125 41 H 3.970090 3.816285 2.721735 3.860954 3.815913 42 H 5.524753 6.125767 5.433381 6.173122 6.063918 43 H 5.035313 5.072336 4.697069 5.094412 5.353374 44 H 2.733548 1.091619 2.187423 2.819837 4.228800 45 H 3.303251 1.091623 2.176917 2.727267 4.170430 46 H 6.043588 4.214329 2.777255 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861849 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299056 6.765070 27 C 4.871048 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982841 8.551298 12.920849 9.549411 30 C 5.867104 8.209148 7.960237 12.736004 9.093680 31 C 4.524967 6.847024 6.606917 11.493039 7.764079 32 H 6.734762 7.891974 7.003008 8.833059 7.088830 33 H 5.726391 7.627594 7.211632 11.268018 8.068062 34 H 2.449426 4.198629 3.183607 7.107946 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214034 6.603484 2.937943 37 H 4.826437 2.740048 2.728141 4.582629 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030584 2.683480 4.593671 2.150349 41 H 4.889203 7.135494 6.279336 9.776354 6.912616 42 H 7.638203 10.049922 9.628217 13.939483 10.620299 43 H 6.511045 8.766979 8.659812 13.627684 9.867902 44 H 3.387554 5.143010 5.010742 9.886220 6.130927 45 H 2.546513 3.913555 3.528519 8.130971 4.476557 46 H 2.764270 4.797625 4.187031 8.566510 5.081470 47 H 2.690368 4.481644 4.391715 9.422107 5.575194 48 H 3.434141 5.704555 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037206 9.080041 9.037086 7.928986 6.716769 27 C 8.706945 9.616765 9.374747 8.153619 7.066772 28 C 10.089807 11.000315 10.734778 9.492247 8.429272 29 C 10.846831 11.857037 11.718217 10.530620 9.386354 30 C 10.325527 11.435306 11.459013 10.365939 9.133237 31 C 8.970760 10.103966 10.188217 9.146925 7.882905 32 H 7.861682 8.307905 8.037778 7.274614 6.769237 33 H 9.091086 10.051040 10.100868 9.189876 8.135237 34 H 5.119816 6.011377 5.855899 4.737744 3.548403 35 H 6.800499 8.070177 8.399377 7.541776 6.166720 36 H 2.929322 4.249268 5.271649 5.283888 4.287883 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156219 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683347 7.410356 6.424810 42 H 11.924507 12.923848 12.756463 11.548467 10.425904 43 H 11.052963 12.214984 12.322074 11.275190 10.009890 44 H 7.096847 8.254946 8.566856 7.787664 6.550986 45 H 5.418771 6.521214 6.821032 6.100111 4.907641 46 H 6.437412 7.422766 7.300714 6.143291 4.914360 47 H 6.772035 7.925776 8.079167 7.113903 5.803902 48 H 7.827755 8.929296 8.928937 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636797 6.471256 7.242259 7.251097 33 H 3.123115 3.608499 4.018173 4.037142 3.598060 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203766 37 H 8.338168 9.148749 10.518060 11.160994 10.515345 38 H 10.058887 10.640904 12.026468 12.853647 12.385873 39 H 8.153822 8.194065 9.479242 10.610493 10.587450 40 H 5.895941 6.129924 7.470302 8.476721 8.315544 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967091 4.035605 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320662 3.653176 4.737599 5.443682 5.226047 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663568 3.188117 3.927910 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956622 4.914241 0.000000 35 H 2.824332 7.117140 4.793906 3.491832 0.000000 36 H 7.844001 8.692570 8.555300 5.240097 5.202169 37 H 9.137850 8.320763 9.275895 5.648707 6.813203 38 H 11.038829 9.063643 10.896902 7.035357 8.940032 39 H 9.445060 7.327865 9.457125 5.023250 8.080640 40 H 7.124046 6.406737 7.537796 2.760496 5.623177 41 H 3.368442 5.282080 4.153982 3.166232 4.518356 42 H 3.389593 8.028320 4.804136 6.929048 6.056311 43 H 2.135144 8.044021 4.123777 6.554277 4.566893 44 H 2.794774 5.150981 2.700683 3.634143 2.571259 45 H 4.099360 4.583058 3.797431 2.546995 3.019472 46 H 4.247889 7.381618 6.215954 2.660784 3.061639 47 H 4.429022 8.571896 6.826823 3.898463 2.516647 48 H 3.068110 7.874326 5.718281 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308864 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298454 4.957222 4.301647 0.000000 40 H 4.759007 4.297639 4.956935 2.475006 0.000000 41 H 8.212491 8.814378 10.102514 7.348782 5.443116 42 H 11.085497 12.244292 13.925651 11.587192 9.496237 43 H 9.711945 11.159176 13.134118 11.549287 9.234265 44 H 6.034574 7.108868 9.064558 8.301811 6.104206 45 H 4.819489 5.519724 7.341615 6.672108 4.591787 46 H 5.809223 6.874066 8.448864 6.369895 4.033718 47 H 5.372346 6.959552 8.856142 7.532473 5.145933 48 H 6.701116 8.107871 9.919504 8.081766 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492226 6.400052 6.061616 4.762851 4.396052 47 H 4.894156 6.877869 5.989447 4.917823 4.818019 48 H 3.550420 5.136699 4.551168 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152301661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000032 0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000063 -0.000000993 -0.000000713 2 9 -0.000000036 -0.000000150 -0.000000111 3 9 0.000000814 0.000001391 0.000000607 4 8 0.000000218 0.000000497 0.000000006 5 7 -0.000000470 0.000000284 0.000000836 6 7 -0.000000791 0.000000194 0.000000742 7 7 -0.000000889 0.000000719 0.000001159 8 7 0.000000274 -0.000000415 -0.000000263 9 7 -0.000000233 -0.000000204 0.000000070 10 6 -0.000000994 0.000000738 0.000000964 11 6 -0.000000419 0.000000528 0.000000557 12 6 -0.000000447 0.000000207 0.000000292 13 6 0.000000239 -0.000000234 -0.000000011 14 6 0.000000269 -0.000000291 -0.000000383 15 6 0.000000706 -0.000000065 -0.000000607 16 6 -0.000000268 -0.000000420 -0.000000448 17 6 -0.000000216 -0.000001099 -0.000000735 18 6 -0.000000118 -0.000000608 -0.000000440 19 6 -0.000000270 -0.000000230 -0.000000129 20 6 -0.000000114 -0.000000545 -0.000000483 21 6 -0.000000416 -0.000000867 -0.000000326 22 6 -0.000000616 -0.000000665 -0.000000299 23 6 -0.000000092 -0.000000419 -0.000000188 24 6 0.000000123 -0.000000092 -0.000000107 25 6 0.000000035 -0.000000104 -0.000000235 26 6 0.000000233 0.000000404 0.000000103 27 6 0.000000496 0.000000768 0.000000299 28 6 0.000000835 0.000000947 0.000000259 29 6 0.000000561 0.000000856 0.000000383 30 6 0.000000352 0.000000473 0.000000147 31 6 0.000000245 0.000000160 -0.000000005 32 1 -0.000000981 0.000000771 0.000001272 33 1 -0.000000604 0.000000424 0.000000767 34 1 0.000000084 0.000000122 0.000000126 35 1 0.000000212 -0.000000406 -0.000000429 36 1 -0.000000410 -0.000001282 -0.000000885 37 1 -0.000000586 -0.000001172 -0.000000541 38 1 -0.000000664 -0.000000962 -0.000000368 39 1 0.000000246 0.000000222 -0.000000011 40 1 0.000000333 0.000000009 -0.000000138 41 1 0.000000558 0.000000861 0.000000381 42 1 0.000000738 0.000001041 0.000000368 43 1 0.000000315 0.000000323 0.000000051 44 1 -0.000000517 -0.000000229 0.000000230 45 1 -0.000000479 -0.000000292 0.000000084 46 1 0.000000896 0.000000086 -0.000000462 47 1 0.000000899 -0.000000343 -0.000000853 48 1 0.000000884 0.000000063 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000552 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 0.000000051 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 75 DE= 5.28D-11 DEPred=-2.15D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00272 0.00314 0.00374 0.00772 Eigenvalues --- 0.00929 0.01007 0.01349 0.01533 0.01648 Eigenvalues --- 0.01804 0.01887 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02271 0.02283 0.02379 Eigenvalues --- 0.02415 0.02492 0.02600 0.03164 0.04422 Eigenvalues --- 0.04741 0.04871 0.05167 0.05443 0.05571 Eigenvalues --- 0.05620 0.06026 0.06529 0.06876 0.07372 Eigenvalues --- 0.07863 0.08353 0.08944 0.09623 0.12696 Eigenvalues --- 0.14868 0.15338 0.15856 0.15916 0.15936 Eigenvalues --- 0.15989 0.15999 0.16003 0.16007 0.16009 Eigenvalues --- 0.16019 0.16108 0.16118 0.16813 0.18801 Eigenvalues --- 0.19346 0.19785 0.21094 0.21636 0.21947 Eigenvalues --- 0.22244 0.22891 0.22963 0.23522 0.23719 Eigenvalues --- 0.23951 0.24406 0.24626 0.24906 0.24960 Eigenvalues --- 0.25016 0.25133 0.25415 0.25859 0.26719 Eigenvalues --- 0.28119 0.29281 0.30404 0.30647 0.31540 Eigenvalues --- 0.33138 0.33789 0.33879 0.34454 0.34517 Eigenvalues --- 0.34592 0.34707 0.34814 0.35190 0.35337 Eigenvalues --- 0.35420 0.35472 0.35483 0.35504 0.35535 Eigenvalues --- 0.35773 0.35960 0.36079 0.36237 0.36776 Eigenvalues --- 0.39233 0.39810 0.41385 0.42289 0.42396 Eigenvalues --- 0.43033 0.44415 0.45082 0.45611 0.46800 Eigenvalues --- 0.47004 0.47153 0.47649 0.47944 0.48115 Eigenvalues --- 0.48194 0.49053 0.50164 0.50949 0.51756 Eigenvalues --- 0.52824 0.53864 0.54483 0.56287 0.59503 Eigenvalues --- 0.63608 0.66698 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.98927320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28784478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 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0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 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0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.338719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973198 6.686264 2 9 0 -2.017047 10.803564 2.800270 3 9 0 2.367673 9.393032 -0.053808 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115180 11.191251 5.098502 6 7 0 2.098568 10.919097 5.979723 7 7 0 2.727779 12.578471 4.577375 8 7 0 -0.485001 7.382065 6.489162 9 7 0 3.758853 4.215565 11.981489 10 6 0 3.039451 11.775690 5.626287 11 6 0 1.508630 12.177234 4.271039 12 6 0 -0.112509 10.433359 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335522 4.372094 15 6 0 -1.353008 7.109459 3.452108 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182039 7.279755 8.045875 18 6 0 -0.861748 7.036276 7.768036 19 6 0 2.977925 4.697887 11.268854 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112229 6.373118 10.060939 22 6 0 0.817145 5.799494 10.912011 23 6 0 2.015262 5.289626 10.393450 24 6 0 2.268023 5.364700 9.017979 25 6 0 1.329359 5.937642 8.174894 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174568 9.305660 1.964302 28 6 0 1.282513 9.740924 0.652586 29 6 0 0.310016 10.521382 0.047562 30 6 0 -0.809296 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104076 32 1 0 3.984007 11.826389 6.150818 33 1 0 0.881866 12.566858 3.480820 34 1 0 0.929522 8.011451 5.323502 35 1 0 -2.212379 8.964087 4.134463 36 1 0 -2.732097 7.071767 8.952304 37 1 0 -1.024548 6.785465 10.479741 38 1 0 0.627200 5.750487 11.978815 39 1 0 3.196458 4.971519 8.617819 40 1 0 1.520111 5.990644 7.108883 41 1 0 1.954784 8.699930 2.408050 42 1 0 0.430093 10.843361 -0.980668 43 1 0 -1.602566 11.481862 0.373420 44 1 0 -0.937590 11.088661 4.821832 45 1 0 -0.264823 10.108366 6.138163 46 1 0 -0.464718 6.500494 3.634446 47 1 0 -2.240788 6.497995 3.633351 48 1 0 -1.355319 7.415919 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899466 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240280 4.787499 0.000000 5 N 5.431377 3.904231 5.598985 2.832825 0.000000 6 N 5.897998 5.201977 6.229349 3.087751 1.348210 7 N 7.617675 5.368591 5.632456 4.462112 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359406 9 N 9.344968 12.690845 13.175353 9.030892 10.150110 10 C 7.183267 5.873634 6.196114 4.046335 2.079169 11 C 6.594946 4.059622 5.214791 3.773692 1.345978 12 C 4.082286 3.014364 5.819786 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714096 3.809495 5.599074 2.948704 5.046147 16 C 1.736433 4.219200 7.160982 2.936182 4.251364 17 C 1.713962 6.321457 9.527365 4.987031 5.904106 18 C 2.541438 6.340810 8.784344 4.085921 5.319631 19 C 8.185959 11.573503 12.272712 7.996027 9.149145 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697830 8.716335 10.843335 6.088789 7.024722 22 C 6.071531 9.943526 11.643317 6.976342 7.934529 23 C 6.761467 10.213688 11.229752 6.781302 7.979712 24 C 6.292359 9.306072 9.926465 5.622803 7.116182 25 C 4.977434 7.985125 8.984952 4.484001 6.091837 26 C 5.256067 2.374137 3.622685 2.353699 3.021114 27 C 6.417412 3.623392 2.346040 2.642863 3.658168 28 C 7.585882 4.077848 1.340744 4.028138 4.679489 29 C 7.827604 3.615557 2.348916 4.940200 5.158392 30 C 6.911248 2.342795 3.606130 4.791650 4.725801 31 C 5.591029 1.354064 4.064782 3.681010 3.695389 32 H 7.961163 6.948741 6.857926 4.775339 3.121047 33 H 6.793491 3.460643 4.977388 4.253095 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193152 35 H 2.838205 2.280768 6.221133 3.353831 4.118529 36 H 2.449561 7.230846 10.606884 6.051088 6.828139 37 H 4.422071 8.723787 11.369355 6.590010 7.276478 38 H 6.770047 10.806078 12.691785 7.998597 8.785144 39 H 7.118075 9.748706 9.769021 5.809861 7.443278 40 H 4.919147 7.364770 7.974882 3.631064 5.590342 41 H 6.557861 4.511602 2.590678 2.242622 3.761668 42 H 8.861470 4.503951 2.591667 5.984009 6.127534 43 H 7.349194 2.553720 4.506499 5.761040 5.458663 44 H 4.156953 2.309377 6.129583 3.357636 2.073870 45 H 3.483369 3.833421 6.766258 2.730057 2.039104 46 H 4.209350 4.649945 5.476535 2.608510 5.161661 47 H 3.466494 4.391128 6.573758 3.933047 5.952801 48 H 4.608309 3.474434 4.879191 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409644 6.401525 0.000000 9 N 9.149595 11.217050 7.629068 0.000000 10 C 1.320579 1.357134 5.698268 9.902607 0.000000 11 C 2.202393 1.319529 5.646971 11.309408 2.083590 12 C 2.426118 3.598539 3.370294 10.045090 3.464985 13 C 3.299061 4.401203 2.971500 10.015627 4.285091 14 C 4.598568 5.887866 2.477497 10.048369 5.715637 15 C 5.728487 6.915862 3.170402 10.356452 6.767161 16 C 4.683768 6.410881 1.303407 8.889195 5.954826 17 C 5.986434 8.013313 2.305160 7.757095 7.302862 18 C 5.199792 7.333549 1.377326 6.859997 6.501422 19 C 8.212895 10.341280 6.483990 1.162038 9.051941 20 C 5.586505 7.825178 2.460863 5.391117 6.800042 21 C 6.496913 8.754514 3.730218 4.829992 7.667268 22 C 7.223562 9.472732 4.874598 3.508028 8.282055 23 C 7.153941 9.352094 5.086559 2.591445 8.114421 24 C 6.333328 8.483444 4.247801 3.510766 7.293796 25 C 5.497760 7.681037 2.867046 4.833027 6.595651 26 C 4.046141 4.374291 4.428893 11.355114 4.672024 27 C 4.424993 4.466756 5.189292 11.529598 4.794682 28 C 5.516559 5.054150 6.538650 12.845462 5.653743 29 C 6.208674 5.531401 7.209825 13.931132 6.336031 30 C 5.945540 5.452632 6.688142 13.797031 6.243196 31 C 4.932895 4.895920 5.361835 12.574544 5.462006 32 H 2.099364 2.149293 6.311777 9.590206 1.081614 33 H 3.231099 2.147082 6.148214 12.258978 3.143907 34 H 3.201828 4.964685 1.937979 8.169618 4.325849 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853723 8.903597 3.348551 7.711438 8.154756 37 H 6.862284 9.081674 4.070844 5.633876 8.060673 38 H 8.054103 10.286647 5.833981 3.487585 9.081665 39 H 6.598379 8.626156 4.888257 3.493141 7.434424 40 H 5.089133 7.160060 2.518051 5.648465 6.162243 41 H 4.207401 4.510717 4.934044 10.724501 4.581904 42 H 7.157973 6.259537 8.283497 14.934049 7.164485 43 H 6.741345 6.134140 7.447120 14.706841 7.016215 44 H 3.253878 3.964116 4.089460 10.979833 4.115339 45 H 2.503599 4.182480 2.757607 9.222773 3.736337 46 H 5.620927 6.929860 2.987805 9.629775 6.638850 47 H 6.624320 7.908857 3.466990 10.530745 7.727016 48 H 6.082200 6.931861 4.177766 11.319927 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370257 1.552564 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201091 4.781610 4.814270 3.912139 4.671080 18 C 6.654105 4.379659 4.269155 3.668531 4.344413 19 C 10.347409 8.967275 8.931530 8.917521 9.256035 20 C 7.363528 5.360692 5.283153 4.931261 5.474574 21 C 8.356906 6.405059 6.528737 6.143633 6.764494 22 C 9.233429 7.485481 7.595825 7.341338 7.878815 23 C 9.229286 7.676556 7.630751 7.540172 7.927122 24 C 8.337909 6.830241 6.598499 6.595054 6.865491 25 C 7.362386 5.630365 5.342169 5.233173 5.556344 26 C 3.298431 2.513576 1.523528 2.534454 2.996348 27 C 3.698455 3.578586 2.531648 3.620542 3.664084 28 C 4.368059 4.719048 3.806486 4.768239 4.659175 29 C 4.692151 5.078044 4.349579 5.121792 5.098805 30 C 4.377428 4.391278 3.848008 4.420004 4.640081 31 C 3.687260 3.108497 2.562035 3.122624 3.617294 32 H 3.127963 4.450960 5.212209 6.617681 7.616837 33 H 1.081243 2.861086 3.568688 4.865848 5.897347 34 H 4.335526 2.645419 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154942 36 H 8.121810 5.739959 5.873592 4.948499 5.670579 37 H 8.604425 6.557653 6.819672 6.309633 7.042761 38 H 10.074215 8.348361 8.558695 8.273511 8.858485 39 H 8.582866 7.287331 6.940332 7.071507 7.207843 40 H 6.806422 5.139044 4.622426 4.606705 4.783154 41 H 3.970065 3.816288 2.721735 3.860951 3.815907 42 H 5.524752 6.125768 5.433381 6.173119 6.063908 43 H 5.035327 5.072336 4.697070 5.094410 5.353364 44 H 2.733560 1.091619 2.187426 2.819842 4.228803 45 H 3.303256 1.091623 2.176916 2.727264 4.170430 46 H 6.043569 4.214330 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761913 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299054 6.765070 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573441 8.982845 8.551299 12.920845 9.549411 30 C 5.867104 8.209155 7.960239 12.736001 9.093681 31 C 4.524968 6.847031 6.606920 11.493036 7.764080 32 H 6.734755 7.891973 7.002993 8.833008 7.088803 33 H 5.726395 7.627627 7.211640 11.267993 8.068060 34 H 2.449424 4.198631 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135494 6.279334 9.776350 6.912614 42 H 7.638202 10.049925 9.628217 13.939479 10.620299 43 H 6.511046 8.766987 8.659815 13.627682 9.867904 44 H 3.387566 5.143041 5.010758 9.886220 6.130939 45 H 2.546517 3.913581 3.528533 8.130971 4.476566 46 H 2.764272 4.797618 4.187034 8.566526 5.081479 47 H 2.690364 4.481625 4.391710 9.422115 5.575194 48 H 3.434142 5.704546 5.400857 10.235459 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037225 9.080055 9.037085 7.928967 6.716749 27 C 8.706962 9.616779 9.374745 8.153599 7.066751 28 C 10.089823 11.000329 10.734776 9.492227 8.429251 29 C 10.846848 11.857051 11.718214 10.530601 9.386334 30 C 10.325545 11.435320 11.459012 10.365921 9.133218 31 C 8.970779 10.103981 10.188216 9.146907 7.882886 32 H 7.861702 8.307913 8.037733 7.274519 6.769149 33 H 9.091128 10.051070 10.100849 9.189812 8.135177 34 H 5.119833 6.011390 5.855897 4.737725 3.548379 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394846 2.143788 1.084240 41 H 8.261556 9.056715 8.683343 7.410333 6.424787 42 H 11.924524 12.923862 12.756461 11.548448 10.425885 43 H 11.052981 12.214999 12.322072 11.275173 10.009873 44 H 7.096888 8.254978 8.566859 7.787640 6.550961 45 H 5.418813 6.521246 6.821034 6.100083 4.907609 46 H 6.437413 7.422770 7.300728 6.143315 4.914385 47 H 6.772019 7.925765 8.079174 7.113927 5.803926 48 H 7.827756 8.929299 8.928949 7.816104 6.534931 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647213 5.636838 6.471305 7.242306 7.251133 33 H 3.123085 3.608450 4.018125 4.037109 3.598048 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758814 4.037039 4.994118 5.048803 4.095581 36 H 7.295110 8.311708 9.598271 10.022411 9.203773 37 H 8.338202 9.148782 10.518092 11.161026 10.515379 38 H 10.058911 10.640928 12.026492 12.853671 12.385897 39 H 8.153788 8.194029 9.479206 10.610459 10.587418 40 H 5.895900 6.129882 7.470263 8.476685 8.315509 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975649 4.912012 4.967090 4.035604 45 H 3.459160 4.487460 5.711464 6.131594 5.426065 46 H 3.320651 3.653163 4.737584 5.443666 5.226033 47 H 4.006112 4.725819 5.640496 5.962560 5.409020 48 H 2.663564 3.188115 3.927905 4.238661 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504174 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956619 4.914212 0.000000 35 H 2.824331 7.117138 4.793909 3.491829 0.000000 36 H 7.844009 8.692571 8.555343 5.240101 5.202170 37 H 9.137885 8.320824 9.275981 5.648737 6.813214 38 H 11.038854 9.063680 10.896958 7.035378 8.940039 39 H 9.445028 7.327726 9.457023 5.023217 8.080631 40 H 7.124011 6.406605 7.537692 2.760442 5.623168 41 H 3.368442 5.282121 4.153928 3.166232 4.518355 42 H 3.389593 8.028371 4.804104 6.929048 6.056311 43 H 2.135144 8.044055 4.123779 6.554276 4.566893 44 H 2.794774 5.150977 2.700703 3.634144 2.571260 45 H 4.099358 4.583047 3.797440 2.546995 3.019464 46 H 4.247877 7.381628 6.215920 2.660791 3.061638 47 H 4.429016 8.571901 6.826810 3.898464 2.516650 48 H 3.068100 7.874346 5.718256 3.755444 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759022 4.297641 4.956935 2.475004 0.000000 41 H 8.212492 8.814408 10.102536 7.348744 5.443069 42 H 11.085499 12.244324 13.925675 11.587159 9.496201 43 H 9.711953 11.159211 13.134143 11.549256 9.234233 44 H 6.034608 7.108938 9.064606 8.301765 6.104153 45 H 4.819519 5.519797 7.341664 6.672058 4.591723 46 H 5.809214 6.874059 8.448863 6.369927 4.033758 47 H 5.372323 6.959521 8.856122 7.532509 5.145978 48 H 6.701104 8.107866 9.919504 8.081789 5.695877 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966551 4.514994 0.000000 45 H 4.563341 7.190332 6.075221 1.773788 0.000000 46 H 3.492214 6.400036 6.061602 4.762854 4.396054 47 H 4.894150 6.877861 5.989441 4.917827 4.818018 48 H 3.550421 5.136690 4.551155 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150976239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000028 -0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3467. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000474 -0.000001068 -0.000000742 2 9 0.000000055 -0.000000187 -0.000000249 3 9 0.000001146 0.000001298 0.000000383 4 8 0.000000662 0.000000304 -0.000000468 5 7 -0.000000951 0.000000674 0.000000150 6 7 -0.000000428 0.000000406 0.000000879 7 7 -0.000000633 0.000000706 0.000001038 8 7 -0.000000383 -0.000000220 -0.000000587 9 7 -0.000000326 -0.000000144 -0.000000070 10 6 -0.000000654 0.000000609 0.000001170 11 6 -0.000001124 0.000000077 0.000001164 12 6 -0.000000190 -0.000000651 -0.000000095 13 6 -0.000000451 0.000000967 0.000000027 14 6 0.000000333 -0.000000359 -0.000000544 15 6 0.000000790 -0.000000201 -0.000000390 16 6 0.000000691 -0.000000587 -0.000000335 17 6 -0.000000103 -0.000000766 -0.000000992 18 6 -0.000000024 -0.000000945 -0.000000097 19 6 -0.000000066 -0.000000371 0.000000133 20 6 -0.000000116 -0.000000541 -0.000000333 21 6 -0.000000424 -0.000000789 -0.000000819 22 6 -0.000000059 -0.000000876 -0.000000410 23 6 -0.000000481 -0.000000236 -0.000000090 24 6 -0.000000108 -0.000000050 -0.000000127 25 6 0.000000046 -0.000000185 -0.000000111 26 6 0.000000486 0.000000125 0.000000205 27 6 0.000000559 0.000000728 0.000000385 28 6 0.000000226 0.000001173 0.000000663 29 6 0.000000850 0.000000735 0.000000144 30 6 0.000000337 0.000000436 0.000000221 31 6 -0.000000030 0.000000487 0.000000113 32 1 -0.000000867 0.000000821 0.000001281 33 1 -0.000000585 0.000000514 0.000000810 34 1 0.000000043 -0.000000060 0.000000596 35 1 0.000000097 -0.000000414 -0.000000413 36 1 -0.000000268 -0.000001326 -0.000000799 37 1 -0.000000594 -0.000001086 -0.000000535 38 1 -0.000000593 -0.000000946 -0.000000384 39 1 0.000000214 0.000000197 0.000000090 40 1 0.000000239 0.000000033 -0.000000142 41 1 0.000000607 0.000000883 0.000000334 42 1 0.000000730 0.000001025 0.000000424 43 1 0.000000289 0.000000316 0.000000098 44 1 -0.000000497 -0.000000194 0.000000053 45 1 -0.000000554 -0.000000155 0.000000230 46 1 0.000000847 0.000000111 -0.000000536 47 1 0.000000818 -0.000000366 -0.000000854 48 1 0.000000920 0.000000100 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000113 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 76 DE= -2.96D-11 DEPred=-2.34D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00252 0.00316 0.00372 0.00775 Eigenvalues --- 0.00926 0.00996 0.01376 0.01502 0.01650 Eigenvalues --- 0.01805 0.01887 0.02039 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02287 0.02390 Eigenvalues --- 0.02439 0.02494 0.02602 0.03171 0.04470 Eigenvalues --- 0.04752 0.04912 0.05149 0.05429 0.05569 Eigenvalues --- 0.05618 0.06007 0.06519 0.06866 0.07227 Eigenvalues --- 0.07800 0.08350 0.08954 0.09628 0.12678 Eigenvalues --- 0.14887 0.15280 0.15879 0.15920 0.15935 Eigenvalues --- 0.15986 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16019 0.16110 0.16120 0.16838 0.18705 Eigenvalues --- 0.19366 0.19675 0.21168 0.21895 0.22012 Eigenvalues --- 0.22227 0.22908 0.22966 0.23543 0.23723 Eigenvalues --- 0.23955 0.24410 0.24601 0.24896 0.24959 Eigenvalues --- 0.25032 0.25153 0.25404 0.25863 0.26794 Eigenvalues --- 0.28138 0.29279 0.30379 0.30588 0.31460 Eigenvalues --- 0.33098 0.33853 0.33947 0.34455 0.34519 Eigenvalues --- 0.34604 0.34707 0.34812 0.35160 0.35338 Eigenvalues --- 0.35420 0.35471 0.35485 0.35504 0.35538 Eigenvalues --- 0.35772 0.35957 0.36077 0.36245 0.36803 Eigenvalues --- 0.39300 0.39814 0.41419 0.42315 0.42419 Eigenvalues --- 0.43149 0.44430 0.45357 0.45612 0.46785 Eigenvalues --- 0.47015 0.47171 0.47534 0.47908 0.48081 Eigenvalues --- 0.48173 0.49002 0.50280 0.50622 0.51882 Eigenvalues --- 0.52783 0.53878 0.54481 0.56292 0.59539 Eigenvalues --- 0.63570 0.66786 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.34925993D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37412755D-03 Quartic linear search produced a step of -0.22111. Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 -0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08212 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00356 D9 3.10748 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.432059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973200 6.686265 2 9 0 -2.017049 10.803563 2.800266 3 9 0 2.367678 9.393035 -0.053804 4 8 0 1.083261 8.432203 4.456982 5 7 0 1.115177 11.191248 5.098505 6 7 0 2.098564 10.919093 5.979728 7 7 0 2.727780 12.578462 4.577378 8 7 0 -0.485003 7.382062 6.489160 9 7 0 3.758858 4.215570 11.981486 10 6 0 3.039450 11.775681 5.626291 11 6 0 1.508630 12.177228 4.271043 12 6 0 -0.112512 10.433356 5.107231 13 6 0 -0.056904 9.194243 4.173444 14 6 0 -1.349259 8.335520 4.372093 15 6 0 -1.353013 7.109457 3.452106 16 6 0 -1.469540 7.890086 5.802523 17 6 0 -2.182038 7.279761 8.045876 18 6 0 -0.861748 7.036277 7.768035 19 6 0 2.977929 4.697891 11.268852 20 6 0 0.125392 6.445017 8.681239 21 6 0 -0.112228 6.373119 10.060938 22 6 0 0.817148 5.799496 10.912009 23 6 0 2.015265 5.289630 10.393449 24 6 0 2.268025 5.364705 9.017978 25 6 0 1.329361 5.937647 8.174893 26 6 0 0.057227 9.651100 2.724516 27 6 0 1.174569 9.305661 1.964303 28 6 0 1.282516 9.740926 0.652588 29 6 0 0.310020 10.521385 0.047563 30 6 0 -0.809293 10.873659 0.794001 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984006 11.826379 6.150823 33 1 0 0.881867 12.566855 3.480823 34 1 0 0.929519 8.011449 5.323502 35 1 0 -2.212382 8.964086 4.134463 36 1 0 -2.732093 7.071777 8.952308 37 1 0 -1.024548 6.785463 10.479741 38 1 0 0.627202 5.750488 11.978814 39 1 0 3.196461 4.971525 8.617817 40 1 0 1.520112 5.990649 7.108882 41 1 0 1.954784 8.699931 2.408053 42 1 0 0.430100 10.843364 -0.980666 43 1 0 -1.602562 11.481864 0.373418 44 1 0 -0.937592 11.088659 4.821830 45 1 0 -0.264829 10.108362 6.138162 46 1 0 -0.464721 6.500494 3.634440 47 1 0 -2.240791 6.497993 3.633352 48 1 0 -1.355328 7.415919 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899468 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904234 5.598984 2.832826 0.000000 6 N 5.897992 5.201980 6.229349 3.087753 1.348211 7 N 7.617670 5.368593 5.632447 4.462107 2.190074 8 N 2.554128 5.259445 7.415671 2.773444 4.359403 9 N 9.344969 12.690845 13.175346 9.030889 10.150101 10 C 7.183261 5.873637 6.196109 4.046333 2.079170 11 C 6.594941 4.059624 5.214786 3.773689 1.345978 12 C 4.082282 3.014365 5.819785 2.420188 1.442809 13 C 4.030450 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841393 15 C 3.714098 3.809495 5.599078 2.948705 5.046148 16 C 1.736434 4.219202 7.160982 2.936182 4.251362 17 C 1.713962 6.321457 9.527364 4.987029 5.904096 18 C 2.541439 6.340812 8.784342 4.085919 5.319624 19 C 8.185960 11.573503 12.272706 7.996025 9.149137 20 C 3.980823 7.627110 9.487867 4.765581 6.028462 21 C 4.697830 8.716337 10.843331 6.088788 7.024716 22 C 6.071532 9.943527 11.643313 6.976341 7.934522 23 C 6.761468 10.213688 11.229747 6.781300 7.979704 24 C 6.292360 9.306071 9.926460 5.622800 7.116173 25 C 4.977435 7.985125 8.984947 4.483998 6.091828 26 C 5.256067 2.374137 3.622685 2.353699 3.021116 27 C 6.417412 3.623392 2.346040 2.642861 3.658168 28 C 7.585883 4.077848 1.340744 4.028136 4.679489 29 C 7.827606 3.615557 2.348916 4.940199 5.158393 30 C 6.911250 2.342795 3.606130 4.791650 4.725802 31 C 5.591030 1.354064 4.064782 3.681010 3.695391 32 H 7.961157 6.948743 6.857920 4.775337 3.121048 33 H 6.793487 3.460646 4.977385 4.253093 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193151 35 H 2.838204 2.280770 6.221136 3.353831 4.118528 36 H 2.449561 7.230846 10.606883 6.051085 6.828127 37 H 4.422071 8.723790 11.369353 6.590009 7.276473 38 H 6.770048 10.806080 12.691781 7.998595 8.785137 39 H 7.118075 9.748705 9.769014 5.809858 7.443269 40 H 4.919148 7.364769 7.974877 3.631060 5.590332 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861473 4.503951 2.591667 5.984007 6.127535 43 H 7.349197 2.553719 4.506499 5.761040 5.458664 44 H 4.156951 2.309378 6.129581 3.357636 2.073869 45 H 3.483362 3.833422 6.766257 2.730059 2.039104 46 H 4.209355 4.649943 5.476534 2.608509 5.161660 47 H 3.466495 4.391131 6.573764 3.933047 5.952801 48 H 4.608309 3.474431 4.879201 3.346282 5.255589 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409640 6.401520 0.000000 9 N 9.149584 11.217036 7.629068 0.000000 10 C 1.320579 1.357134 5.698263 9.902592 0.000000 11 C 2.202393 1.319529 5.646966 11.309397 2.083591 12 C 2.426118 3.598539 3.370292 10.045086 3.464986 13 C 3.299062 4.401200 2.971499 10.015625 4.285090 14 C 4.598567 5.887864 2.477497 10.048369 5.715636 15 C 5.728489 6.915860 3.170402 10.356454 6.767161 16 C 4.683765 6.410877 1.303407 8.889195 5.954822 17 C 5.986423 8.013303 2.305159 7.757096 7.302850 18 C 5.199783 7.333541 1.377326 6.859997 6.501413 19 C 8.212884 10.341266 6.483990 1.162038 9.051927 20 C 5.586494 7.825167 2.460863 5.391118 6.800031 21 C 6.496904 8.754505 3.730218 4.829993 7.667258 22 C 7.223552 9.472721 4.874599 3.508028 8.282043 23 C 7.153930 9.352081 5.086559 2.591445 8.114407 24 C 6.333316 8.483430 4.247801 3.510766 7.293782 25 C 5.497748 7.681023 2.867046 4.833027 6.595637 26 C 4.046142 4.374288 4.428892 11.355111 4.672023 27 C 4.424993 4.466749 5.189290 11.529593 4.794679 28 C 5.516560 5.054144 6.538649 12.845457 5.653740 29 C 6.208675 5.531397 7.209825 13.931127 6.336029 30 C 5.945541 5.452630 6.688142 13.797028 6.243196 31 C 4.932897 4.895919 5.361836 12.574542 5.462007 32 H 2.099364 2.149293 6.311772 9.590189 1.081614 33 H 3.231099 2.147082 6.148211 12.258969 3.143907 34 H 3.201826 4.964680 1.937978 8.169615 4.325845 35 H 5.080483 6.137189 3.321330 10.944399 6.141039 36 H 6.853709 8.903584 3.348550 7.711439 8.154742 37 H 6.862276 9.081667 4.070845 5.633877 8.060665 38 H 8.054093 10.286638 5.833981 3.487585 9.081654 39 H 6.598367 8.626140 4.888256 3.493140 7.434408 40 H 5.089121 7.160045 2.518050 5.648465 6.162229 41 H 4.207400 4.510709 4.934043 10.724495 4.581899 42 H 7.157974 6.259533 8.283497 14.934044 7.164483 43 H 6.741347 6.134140 7.447121 14.706838 7.016216 44 H 3.253878 3.964117 4.089460 10.979830 4.115339 45 H 2.503600 4.182481 2.757605 9.222771 3.736338 46 H 5.620927 6.929855 2.987808 9.629781 6.638847 47 H 6.624320 7.908855 3.466988 10.530745 7.727015 48 H 6.082204 6.931861 4.177767 11.319931 6.979253 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370255 1.552563 0.000000 14 C 4.789202 2.543793 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965330 2.519974 1.503001 2.479399 17 C 7.201082 4.781604 4.814267 3.912139 4.671082 18 C 6.654098 4.379655 4.269154 3.668532 4.344415 19 C 10.347398 8.967271 8.931529 8.917521 9.256038 20 C 7.363519 5.360688 5.283151 4.931261 5.474577 21 C 8.356899 6.405056 6.528736 6.143633 6.764496 22 C 9.233420 7.485478 7.595824 7.341338 7.878817 23 C 9.229276 7.676552 7.630750 7.540172 7.927125 24 C 8.337898 6.830235 6.598497 6.595054 6.865494 25 C 7.362375 5.630360 5.342167 5.233173 5.556347 26 C 3.298429 2.513576 1.523527 2.534455 2.996350 27 C 3.698451 3.578584 2.531648 3.620542 3.664087 28 C 4.368055 4.719047 3.806486 4.768241 4.659178 29 C 4.692149 5.078043 4.349579 5.121794 5.098808 30 C 4.377428 4.391278 3.848008 4.420006 4.640083 31 C 3.687261 3.108497 2.562035 3.122625 3.617295 32 H 3.127963 4.450961 5.212208 6.617680 7.616836 33 H 1.081243 2.861085 3.568687 4.865848 5.897347 34 H 4.335522 2.645418 1.922151 2.490588 3.086367 35 H 4.918217 2.741256 2.168082 1.093867 2.154942 36 H 8.121798 5.739951 5.873588 4.948499 5.670582 37 H 8.604420 6.557651 6.819673 6.309634 7.042763 38 H 10.074207 8.348358 8.558694 8.273512 8.858487 39 H 8.582854 7.287325 6.940330 7.071507 7.207846 40 H 6.806410 5.139038 4.622423 4.606705 4.783157 41 H 3.970061 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063911 43 H 5.035328 5.072337 4.697070 5.094412 5.353366 44 H 2.733560 1.091619 2.187425 2.819842 4.228802 45 H 3.303255 1.091623 2.176916 2.727262 4.170428 46 H 6.043565 4.214329 2.777251 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861841 4.238082 2.825267 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241348 5.754902 10.299051 6.765069 27 C 4.871047 7.235786 6.555913 10.538419 7.375722 28 C 6.125460 8.527671 7.908387 11.874834 8.755637 29 C 6.573442 8.982845 8.551299 12.920842 9.549409 30 C 5.867106 8.209155 7.960239 12.735999 9.093680 31 C 4.524969 6.847031 6.606920 11.493035 7.764079 32 H 6.734751 7.891961 7.002983 8.832992 7.088791 33 H 5.726393 7.627620 7.211635 11.267984 8.068052 34 H 2.449423 4.198628 3.183605 7.107942 3.791402 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279332 9.776344 6.912610 42 H 7.638203 10.049925 9.628217 13.939475 10.620297 43 H 6.511048 8.766987 8.659816 13.627680 9.867904 44 H 3.387566 5.143036 5.010756 9.886218 6.130936 45 H 2.546514 3.913572 3.528528 8.130969 4.476562 46 H 2.764274 4.797625 4.187040 8.566531 5.081485 47 H 2.690364 4.481628 4.391710 9.422116 5.575194 48 H 3.434141 5.704548 5.400860 10.235463 6.522963 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080054 9.037083 7.928964 6.716746 27 C 8.706959 9.616776 9.374741 8.153594 7.066746 28 C 10.089821 11.000326 10.734772 9.492222 8.429247 29 C 10.846847 11.857049 11.718211 10.530597 9.386331 30 C 10.325545 11.435320 11.459010 10.365918 9.133216 31 C 8.970779 10.103981 10.188215 9.146905 7.882884 32 H 7.861690 8.307900 8.037717 7.274503 6.769133 33 H 9.091122 10.051063 10.100841 9.189803 8.135167 34 H 5.119831 6.011388 5.855895 4.737722 3.548375 35 H 6.800504 8.070180 8.399376 7.541770 6.166713 36 H 2.929314 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261552 9.056711 8.683338 7.410328 6.424782 42 H 11.924523 12.923860 12.756457 11.548444 10.425882 43 H 11.052982 12.214999 12.322071 11.275171 10.009872 44 H 7.096887 8.254977 8.566857 7.787637 6.550957 45 H 5.418810 6.521244 6.821031 6.100079 4.907605 46 H 6.437418 7.422776 7.300734 6.143321 4.914391 47 H 6.772019 7.925764 8.079175 7.113927 5.803927 48 H 7.827758 8.929302 8.928952 7.816108 6.534935 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647212 5.636834 6.471302 7.242304 7.251133 33 H 3.123084 3.608448 4.018122 4.037107 3.598048 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048807 4.095585 36 H 7.295108 8.311706 9.598270 10.022412 9.203773 37 H 8.338202 9.148780 10.518091 11.161027 10.515381 38 H 10.058910 10.640925 12.026488 12.853669 12.385897 39 H 8.153785 8.194024 9.479201 10.610454 10.587415 40 H 5.895897 6.129877 7.470259 8.476681 8.315506 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967088 4.035603 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320649 3.653161 4.737581 5.443664 5.226031 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663568 3.188123 3.927913 4.238667 3.852742 31 32 33 34 35 31 C 0.000000 32 H 6.504175 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956616 4.914210 0.000000 35 H 2.824334 7.117137 4.793909 3.491829 0.000000 36 H 7.844008 8.692557 8.555334 5.240097 5.202169 37 H 9.137886 8.320815 9.275977 5.648736 6.813215 38 H 11.038854 9.063667 10.896952 7.035376 8.940038 39 H 9.445025 7.327708 9.457012 5.023214 8.080630 40 H 7.124008 6.406589 7.537682 2.760438 5.623167 41 H 3.368442 5.282116 4.153924 3.166231 4.518357 42 H 3.389593 8.028368 4.804102 6.929047 6.056315 43 H 2.135144 8.044056 4.123780 6.554277 4.566897 44 H 2.794773 5.150978 2.700702 3.634144 2.571259 45 H 4.099358 4.583049 3.797440 2.546995 3.019460 46 H 4.247875 7.381626 6.215917 2.660793 3.061638 47 H 4.429021 8.571899 6.826811 3.898464 2.516652 48 H 3.068101 7.874349 5.718258 3.755447 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308839 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298468 4.957221 4.301647 0.000000 40 H 4.759024 4.297640 4.956935 2.475004 0.000000 41 H 8.212489 8.814406 10.102532 7.348738 5.443064 42 H 11.085500 12.244325 13.925673 11.587154 9.496197 43 H 9.711954 11.159213 13.134144 11.549253 9.234230 44 H 6.034602 7.108939 9.064605 8.301761 6.104148 45 H 4.819508 5.519795 7.341662 6.672055 4.591718 46 H 5.809222 6.874064 8.448868 6.369933 4.033764 47 H 5.372327 6.959521 8.856121 7.532510 5.145979 48 H 6.701106 8.107868 9.919506 8.081794 5.695881 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966549 4.514993 0.000000 45 H 4.563341 7.190332 6.075221 1.773787 0.000000 46 H 3.492213 6.400034 6.061600 4.762852 4.396054 47 H 4.894154 6.877869 5.989447 4.917828 4.818015 48 H 3.550430 5.136695 4.551156 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154887376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3096 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000164 -0.000000962 -0.000000728 2 9 -0.000000005 -0.000000167 -0.000000139 3 9 0.000000969 0.000001344 0.000000512 4 8 0.000000248 0.000000282 0.000000178 5 7 -0.000000638 0.000000371 0.000000542 6 7 -0.000000614 0.000000226 0.000000683 7 7 -0.000000763 0.000000828 0.000001179 8 7 0.000000038 -0.000000317 -0.000000404 9 7 -0.000000245 -0.000000188 0.000000031 10 6 -0.000000870 0.000000648 0.000001014 11 6 -0.000000692 0.000000350 0.000000856 12 6 -0.000000406 -0.000000182 0.000000252 13 6 0.000000014 0.000000295 0.000000035 14 6 0.000000216 -0.000000238 -0.000000379 15 6 0.000000819 -0.000000079 -0.000000550 16 6 0.000000261 -0.000000490 -0.000000465 17 6 -0.000000280 -0.000001052 -0.000000745 18 6 -0.000000117 -0.000000651 -0.000000448 19 6 -0.000000333 -0.000000211 -0.000000151 20 6 -0.000000157 -0.000000582 -0.000000335 21 6 -0.000000384 -0.000000757 -0.000000417 22 6 -0.000000316 -0.000000816 -0.000000338 23 6 -0.000000224 -0.000000354 -0.000000124 24 6 0.000000065 -0.000000084 -0.000000037 25 6 0.000000104 -0.000000288 -0.000000218 26 6 0.000000300 0.000000322 0.000000143 27 6 0.000000536 0.000000766 0.000000287 28 6 0.000000569 0.000001032 0.000000455 29 6 0.000000623 0.000000827 0.000000286 30 6 0.000000387 0.000000445 0.000000119 31 6 0.000000200 0.000000257 0.000000073 32 1 -0.000000967 0.000000794 0.000001255 33 1 -0.000000597 0.000000459 0.000000733 34 1 0.000000170 0.000000160 0.000000032 35 1 0.000000115 -0.000000487 -0.000000469 36 1 -0.000000330 -0.000001337 -0.000000858 37 1 -0.000000586 -0.000001110 -0.000000552 38 1 -0.000000649 -0.000000941 -0.000000400 39 1 0.000000218 0.000000215 0.000000025 40 1 0.000000277 0.000000057 -0.000000168 41 1 0.000000587 0.000000878 0.000000342 42 1 0.000000728 0.000001034 0.000000391 43 1 0.000000300 0.000000323 0.000000077 44 1 -0.000000499 -0.000000239 0.000000103 45 1 -0.000000540 -0.000000180 0.000000151 46 1 0.000000863 0.000000069 -0.000000467 47 1 0.000000857 -0.000000336 -0.000000854 48 1 0.000000912 0.000000063 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 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 77 DE= 4.46D-11 DEPred=-4.43D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00234 0.00313 0.00365 0.00775 Eigenvalues --- 0.00925 0.01000 0.01372 0.01521 0.01651 Eigenvalues --- 0.01805 0.01887 0.02037 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02263 0.02272 0.02285 0.02386 Eigenvalues --- 0.02424 0.02493 0.02604 0.03165 0.04477 Eigenvalues --- 0.04750 0.04899 0.05160 0.05440 0.05571 Eigenvalues --- 0.05620 0.06026 0.06524 0.06892 0.07298 Eigenvalues --- 0.07847 0.08353 0.08949 0.09636 0.12696 Eigenvalues --- 0.14932 0.15373 0.15881 0.15919 0.15934 Eigenvalues --- 0.15989 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16018 0.16108 0.16119 0.16837 0.18802 Eigenvalues --- 0.19348 0.19833 0.21133 0.21908 0.21974 Eigenvalues --- 0.22239 0.22900 0.22962 0.23514 0.23723 Eigenvalues --- 0.23953 0.24515 0.24630 0.24908 0.24956 Eigenvalues --- 0.25034 0.25149 0.25421 0.25862 0.26816 Eigenvalues --- 0.28173 0.29279 0.30429 0.30685 0.31539 Eigenvalues --- 0.33165 0.33802 0.33957 0.34452 0.34517 Eigenvalues --- 0.34600 0.34705 0.34810 0.35173 0.35337 Eigenvalues --- 0.35420 0.35472 0.35483 0.35506 0.35538 Eigenvalues --- 0.35777 0.35957 0.36078 0.36228 0.36822 Eigenvalues --- 0.39263 0.39781 0.41405 0.42277 0.42417 Eigenvalues --- 0.43155 0.44447 0.45530 0.45633 0.46793 Eigenvalues --- 0.47013 0.47169 0.47626 0.47948 0.48120 Eigenvalues --- 0.48178 0.49031 0.50249 0.51006 0.52313 Eigenvalues --- 0.52779 0.53842 0.54496 0.56323 0.59533 Eigenvalues --- 0.63629 0.66874 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.83300309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26063968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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 0.000032 0.000004 NO Predicted change in Energy=-1.448878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686266 2 9 0 -2.017048 10.803556 2.800266 3 9 0 2.367692 9.393050 -0.053796 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115166 11.191258 5.098501 6 7 0 2.098574 10.919097 5.979699 7 7 0 2.727741 12.578504 4.577370 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758843 4.215541 11.981486 10 6 0 3.039441 11.775706 5.626261 11 6 0 1.508589 12.177260 4.271051 12 6 0 -0.112514 10.433352 5.107235 13 6 0 -0.056900 9.194241 4.173446 14 6 0 -1.349251 8.335512 4.372091 15 6 0 -1.352993 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279771 8.045879 18 6 0 -0.861745 7.036276 7.768036 19 6 0 2.977916 4.697868 11.268853 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112208 6.373159 10.060945 22 6 0 0.817164 5.799530 10.912016 23 6 0 2.015256 5.289614 10.393450 24 6 0 2.267996 5.364644 9.017973 25 6 0 1.329336 5.937591 8.174888 26 6 0 0.057232 9.651102 2.724520 27 6 0 1.174578 9.305668 1.964309 28 6 0 1.282526 9.740936 0.652595 29 6 0 0.310028 10.521390 0.047567 30 6 0 -0.809288 10.873660 0.794004 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984007 11.826405 6.150775 33 1 0 0.881806 12.566895 3.480851 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964071 4.134455 36 1 0 -2.732087 7.071790 8.952312 37 1 0 -1.024508 6.785546 10.479750 38 1 0 0.627234 5.750558 11.978825 39 1 0 3.196414 4.971424 8.617808 40 1 0 1.520072 5.990560 7.108872 41 1 0 1.954796 8.699941 2.408059 42 1 0 0.430109 10.843371 -0.980661 43 1 0 -1.602559 11.481861 0.373420 44 1 0 -0.937602 11.088647 4.821838 45 1 0 -0.264823 10.108357 6.138167 46 1 0 -0.464701 6.500485 3.634452 47 1 0 -2.240772 6.497981 3.633345 48 1 0 -1.355297 7.415905 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787495 0.000000 5 N 5.431360 3.904223 5.598976 2.832833 0.000000 6 N 5.897996 5.201969 6.229309 3.087741 1.348211 7 N 7.617657 5.368571 5.632446 4.462128 2.190074 8 N 2.554129 5.259446 7.415673 2.773447 4.359415 9 N 9.344968 12.690849 13.175352 9.030895 10.150130 10 C 7.183261 5.873620 6.196075 4.046335 2.079170 11 C 6.594921 4.059604 5.214803 3.773714 1.345978 12 C 4.082266 3.014366 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435920 3.841394 15 C 3.714108 3.809502 5.599080 2.948700 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527364 4.987028 5.904091 18 C 2.541439 6.340809 8.784344 4.085921 5.319630 19 C 8.185959 11.573506 12.272713 7.996030 9.149164 20 C 3.980823 7.627109 9.487870 4.765583 6.028476 21 C 4.697831 8.716323 10.843321 6.088776 7.024697 22 C 6.071533 9.943516 11.643305 6.976332 7.934513 23 C 6.761467 10.213690 11.229752 6.781305 7.979728 24 C 6.292357 9.306086 9.926479 5.622821 7.116229 25 C 4.977433 7.985140 8.984966 4.484021 6.091883 26 C 5.256063 2.374137 3.622685 2.353698 3.021108 27 C 6.417410 3.623392 2.346040 2.642860 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679480 29 C 7.827603 3.615557 2.348916 4.940199 5.158382 30 C 6.911244 2.342795 3.606130 4.791649 4.725790 31 C 5.591023 1.354064 4.064782 3.681010 3.695380 32 H 7.961163 6.948726 6.857870 4.775334 3.121048 33 H 6.793457 3.460624 4.977436 4.253127 2.136264 34 H 4.123365 4.779633 5.735197 0.975462 3.193162 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723762 11.369331 6.589985 7.276424 38 H 6.770050 10.806062 12.691765 7.998579 8.785110 39 H 7.118073 9.748730 9.769046 5.809891 7.443349 40 H 4.919143 7.364796 7.974911 3.631105 5.590420 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127523 43 H 7.349190 2.553719 4.506500 5.761040 5.458651 44 H 4.156923 2.309379 6.129585 3.357636 2.073868 45 H 3.483351 3.833428 6.766254 2.730057 2.039105 46 H 4.209360 4.649953 5.476546 2.608506 5.161663 47 H 3.466514 4.391133 6.573764 3.933044 5.952802 48 H 4.608321 3.474443 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401542 0.000000 9 N 9.149623 11.217096 7.629068 0.000000 10 C 1.320579 1.357134 5.698286 9.902652 0.000000 11 C 2.202392 1.319530 5.646982 11.309439 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299052 4.401205 2.971501 10.015630 4.285086 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728479 6.915865 3.170395 10.356440 6.767156 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986434 8.013301 2.305159 7.757095 7.302861 18 C 5.199802 7.333556 1.377326 6.859996 6.501435 19 C 8.212922 10.341322 6.483990 1.162038 9.051984 20 C 5.586521 7.825196 2.460863 5.391117 6.800065 21 C 6.496898 8.754496 3.730214 4.829993 7.667257 22 C 7.223554 9.472725 4.874596 3.508028 8.282053 23 C 7.153966 9.352130 5.086559 2.591445 8.114459 24 C 6.333385 8.483519 4.247804 3.510765 7.293871 25 C 5.497817 7.681106 2.867050 4.833027 6.595722 26 C 4.046119 4.374283 4.428894 11.355116 4.672004 27 C 4.424960 4.466750 5.189293 11.529599 4.794653 28 C 5.516524 5.054137 6.538651 12.845463 5.653707 29 C 6.208643 5.531380 7.209827 13.931133 6.335995 30 C 5.945516 5.452607 6.688143 13.797033 6.243166 31 C 4.932877 4.895901 5.361837 12.574547 5.461983 32 H 2.099364 2.149293 6.311798 9.590263 1.081614 33 H 3.231099 2.147082 6.148223 12.259006 3.143907 34 H 3.201826 4.964705 1.937982 8.169619 4.325858 35 H 5.080488 6.137187 3.321331 10.944401 6.141040 36 H 6.853721 8.903580 3.348550 7.711435 8.154752 37 H 6.862241 9.081620 4.070837 5.633878 8.060629 38 H 8.054077 10.286618 5.833977 3.487586 9.081642 39 H 6.598461 8.626265 4.888261 3.493138 7.434530 40 H 5.089221 7.160165 2.518057 5.648465 6.162348 41 H 4.207367 4.510721 4.934046 10.724502 4.581879 42 H 7.157941 6.259513 8.283499 14.934050 7.164446 43 H 6.741324 6.134111 7.447121 14.706843 7.016185 44 H 3.253883 3.964111 4.089455 10.979833 4.115340 45 H 2.503609 4.182481 2.757608 9.222773 3.736344 46 H 5.620916 6.929869 2.987795 9.629760 6.638846 47 H 6.624316 7.908859 3.466985 10.530734 7.727014 48 H 6.082185 6.931858 4.177759 11.319914 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877249 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201071 4.781591 4.814263 3.912139 4.671087 18 C 6.654104 4.379650 4.269153 3.668531 4.344412 19 C 10.347437 8.967278 8.931533 8.917520 9.256025 20 C 7.363536 5.360687 5.283152 4.931260 5.474570 21 C 8.356880 6.405030 6.528722 6.143628 6.764495 22 C 9.233414 7.485459 7.595813 7.341334 7.878813 23 C 9.229310 7.676557 7.630753 7.540171 7.927113 24 C 8.337968 6.830264 6.598515 6.595056 6.865476 25 C 7.362441 5.630390 5.342187 5.233175 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578583 2.531647 3.620543 3.664089 28 C 4.368066 4.719046 3.806485 4.768241 4.659181 29 C 4.692149 5.078043 4.349579 5.121794 5.098813 30 C 4.377418 4.391278 3.848008 4.420007 4.640089 31 C 3.687251 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617681 7.616828 33 H 1.081244 2.861084 3.568704 4.865853 5.897363 34 H 4.335546 2.645419 1.922152 2.490588 3.086360 35 H 4.918214 2.741261 2.168083 1.093867 2.154942 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604366 6.557602 6.819645 6.309625 7.042768 38 H 10.074179 8.348326 8.558676 8.273506 8.858487 39 H 8.582955 7.287372 6.940359 7.071512 7.207822 40 H 6.806512 5.139094 4.622460 4.606711 4.783130 41 H 3.970086 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125768 5.433381 6.173122 6.063916 43 H 5.035310 5.072337 4.697070 5.094413 5.353373 44 H 2.733550 1.091619 2.187423 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043584 4.214328 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764080 32 H 6.734764 7.891980 7.003012 8.833062 7.088833 33 H 5.726390 7.627599 7.211634 11.268018 8.068063 34 H 2.449425 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766982 8.659814 13.627684 9.867904 44 H 3.387553 5.143013 5.010743 9.886220 6.130928 45 H 2.546514 3.913561 3.528522 8.130971 4.476559 46 H 2.764271 4.797624 4.187031 8.566511 5.081471 47 H 2.690367 4.481640 4.391713 9.422106 5.575192 48 H 3.434141 5.704553 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080044 9.037086 7.928982 6.716764 27 C 8.706948 9.616767 9.374745 8.153613 7.066766 28 C 10.089810 11.000317 10.734777 9.492241 8.429266 29 C 10.846835 11.857040 11.718216 10.530615 9.386349 30 C 10.325532 11.435310 11.459013 10.365935 9.133233 31 C 8.970766 10.103971 10.188218 9.146921 7.882901 32 H 7.861698 8.307920 8.037780 7.274605 6.769227 33 H 9.091097 10.051050 10.100869 9.189867 8.135228 34 H 5.119819 6.011379 5.855899 4.737740 3.548397 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261542 9.056704 8.683344 7.410349 6.424803 42 H 11.924511 12.923851 12.756462 11.548461 10.425899 43 H 11.052968 12.214989 12.322074 11.275187 10.009887 44 H 7.096854 8.254952 8.566856 7.787658 6.550979 45 H 5.418780 6.521221 6.821033 6.100104 4.907634 46 H 6.437411 7.422766 7.300715 6.143294 4.914364 47 H 6.772030 7.925771 8.079167 7.113906 5.803905 48 H 7.827755 8.929296 8.928938 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636799 6.471257 7.242260 7.251096 33 H 3.123109 3.608492 4.018165 4.037135 3.598054 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203769 37 H 8.338176 9.148756 10.518067 11.161002 10.515354 38 H 10.058893 10.640908 12.026472 12.853652 12.385879 39 H 8.153814 8.194055 9.479232 10.610484 10.587443 40 H 5.895931 6.129913 7.470292 8.476712 8.315536 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967094 4.035608 45 H 3.459160 4.487457 5.711461 6.131595 5.426067 46 H 3.320659 3.653172 4.737595 5.443678 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409027 48 H 2.663568 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956625 4.914238 0.000000 35 H 2.824333 7.117140 4.793903 3.491831 0.000000 36 H 7.844003 8.692577 8.555307 5.240097 5.202169 37 H 9.137859 8.320787 9.275916 5.648714 6.813206 38 H 11.038836 9.063664 10.896918 7.035362 8.940034 39 H 9.445053 7.327845 9.457109 5.023243 8.080638 40 H 7.124039 6.406716 7.537777 2.760484 5.623175 41 H 3.368442 5.282083 4.153976 3.166231 4.518356 42 H 3.389593 8.028320 4.804129 6.929047 6.056312 43 H 2.135144 8.044020 4.123772 6.554277 4.566895 44 H 2.794776 5.150980 2.700687 3.634142 2.571258 45 H 4.099361 4.583056 3.797432 2.546993 3.019473 46 H 4.247887 7.381619 6.215947 2.660784 3.061638 47 H 4.429022 8.571897 6.826819 3.898462 2.516648 48 H 3.068109 7.874328 5.718275 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814384 10.102517 7.348771 5.443103 42 H 11.085498 12.244300 13.925656 11.587183 9.496227 43 H 9.711948 11.159186 13.134125 11.549280 9.234258 44 H 6.034578 7.108882 9.064567 8.301800 6.104193 45 H 4.819496 5.519741 7.341626 6.672096 4.591772 46 H 5.809222 6.874064 8.448862 6.369900 4.033725 47 H 5.372341 6.959544 8.856135 7.532478 5.145940 48 H 6.701113 8.107869 9.919503 8.081769 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514998 0.000000 45 H 4.563337 7.190333 6.075225 1.773787 0.000000 46 H 3.492222 6.400048 6.061613 4.762851 4.396052 47 H 4.894154 6.877869 5.989448 4.917823 4.818020 48 H 3.550420 5.136698 4.551166 4.417390 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151847889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000016 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000042 -0.000000999 -0.000000761 2 9 -0.000000033 -0.000000150 -0.000000065 3 9 0.000000824 0.000001396 0.000000609 4 8 0.000000094 0.000000334 0.000000366 5 7 -0.000000492 0.000000014 0.000000693 6 7 -0.000000837 0.000000497 0.000000747 7 7 -0.000000767 0.000000607 0.000001195 8 7 0.000000224 -0.000000405 -0.000000305 9 7 -0.000000246 -0.000000186 0.000000036 10 6 -0.000000850 0.000000677 0.000000966 11 6 -0.000000560 0.000000688 0.000000764 12 6 -0.000000434 0.000000108 0.000000273 13 6 0.000000259 -0.000000212 -0.000000017 14 6 0.000000273 -0.000000168 -0.000000303 15 6 0.000000752 -0.000000080 -0.000000612 16 6 -0.000000149 -0.000000513 -0.000000499 17 6 -0.000000255 -0.000001106 -0.000000619 18 6 -0.000000143 -0.000000570 -0.000000585 19 6 -0.000000334 -0.000000205 -0.000000146 20 6 -0.000000130 -0.000000557 -0.000000404 21 6 -0.000000401 -0.000000874 -0.000000291 22 6 -0.000000533 -0.000000701 -0.000000331 23 6 -0.000000062 -0.000000427 -0.000000184 24 6 0.000000118 -0.000000111 -0.000000011 25 6 0.000000073 -0.000000140 -0.000000239 26 6 0.000000172 0.000000441 0.000000074 27 6 0.000000506 0.000000763 0.000000266 28 6 0.000000840 0.000000915 0.000000298 29 6 0.000000531 0.000000889 0.000000357 30 6 0.000000370 0.000000452 0.000000121 31 6 0.000000280 0.000000120 0.000000046 32 1 -0.000000999 0.000000776 0.000001247 33 1 -0.000000632 0.000000450 0.000000702 34 1 0.000000184 0.000000261 -0.000000153 35 1 0.000000192 -0.000000408 -0.000000456 36 1 -0.000000386 -0.000001277 -0.000000872 37 1 -0.000000597 -0.000001146 -0.000000561 38 1 -0.000000659 -0.000000958 -0.000000387 39 1 0.000000225 0.000000228 -0.000000002 40 1 0.000000307 0.000000034 -0.000000167 41 1 0.000000564 0.000000886 0.000000362 42 1 0.000000739 0.000001045 0.000000367 43 1 0.000000313 0.000000327 0.000000056 44 1 -0.000000509 -0.000000189 0.000000162 45 1 -0.000000507 -0.000000314 0.000000097 46 1 0.000000869 0.000000085 -0.000000468 47 1 0.000000877 -0.000000351 -0.000000838 48 1 0.000000887 0.000000055 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 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 78 DE= -6.37D-11 DEPred=-1.45D-11 R= 4.39D+00 Trust test= 4.39D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00268 0.00315 0.00369 0.00772 Eigenvalues --- 0.00926 0.01004 0.01356 0.01528 0.01649 Eigenvalues --- 0.01804 0.01887 0.02038 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02263 0.02271 0.02286 0.02396 Eigenvalues --- 0.02431 0.02491 0.02611 0.03164 0.04408 Eigenvalues --- 0.04742 0.04851 0.05161 0.05440 0.05573 Eigenvalues --- 0.05622 0.06032 0.06523 0.06877 0.07355 Eigenvalues --- 0.07834 0.08351 0.08949 0.09621 0.12705 Eigenvalues --- 0.14877 0.15320 0.15861 0.15905 0.15933 Eigenvalues --- 0.15987 0.16000 0.16002 0.16007 0.16008 Eigenvalues --- 0.16017 0.16107 0.16118 0.16817 0.18816 Eigenvalues --- 0.19352 0.19815 0.21104 0.21770 0.21942 Eigenvalues --- 0.22236 0.22907 0.22960 0.23523 0.23723 Eigenvalues --- 0.23952 0.24431 0.24616 0.24888 0.24956 Eigenvalues --- 0.25020 0.25130 0.25418 0.25859 0.26722 Eigenvalues --- 0.28139 0.29287 0.30419 0.30634 0.31485 Eigenvalues --- 0.33155 0.33794 0.33891 0.34457 0.34517 Eigenvalues --- 0.34593 0.34705 0.34810 0.35190 0.35336 Eigenvalues --- 0.35420 0.35472 0.35483 0.35505 0.35538 Eigenvalues --- 0.35775 0.35962 0.36087 0.36240 0.36805 Eigenvalues --- 0.39253 0.39805 0.41326 0.42215 0.42396 Eigenvalues --- 0.43026 0.44397 0.45263 0.45619 0.46788 Eigenvalues --- 0.47012 0.47158 0.47646 0.47924 0.48136 Eigenvalues --- 0.48185 0.49060 0.50208 0.51019 0.51961 Eigenvalues --- 0.52784 0.53870 0.54517 0.56312 0.59495 Eigenvalues --- 0.63610 0.66859 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.12077484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24394312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 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-3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000032 0.000004 NO Predicted change in Energy=-1.593492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973198 6.686264 2 9 0 -2.017048 10.803564 2.800269 3 9 0 2.367673 9.393032 -0.053808 4 8 0 1.083263 8.432205 4.456984 5 7 0 1.115179 11.191250 5.098504 6 7 0 2.098565 10.919096 5.979728 7 7 0 2.727783 12.578464 4.577378 8 7 0 -0.485002 7.382065 6.489161 9 7 0 3.758856 4.215569 11.981488 10 6 0 3.039451 11.775685 5.626293 11 6 0 1.508633 12.177231 4.271042 12 6 0 -0.112510 10.433359 5.107230 13 6 0 -0.056902 9.194244 4.173444 14 6 0 -1.349257 8.335522 4.372094 15 6 0 -1.353010 7.109459 3.452107 16 6 0 -1.469539 7.890087 5.802524 17 6 0 -2.182039 7.279756 8.045875 18 6 0 -0.861748 7.036276 7.768035 19 6 0 2.977927 4.697890 11.268853 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112229 6.373118 10.060939 22 6 0 0.817146 5.799495 10.912010 23 6 0 2.015263 5.289629 10.393450 24 6 0 2.268024 5.364704 9.017979 25 6 0 1.329360 5.937644 8.174894 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174567 9.305660 1.964301 28 6 0 1.282513 9.740924 0.652585 29 6 0 0.310016 10.521382 0.047561 30 6 0 -0.809296 10.873658 0.794001 31 6 0 -0.914878 10.437471 2.104075 32 1 0 3.984006 11.826382 6.150825 33 1 0 0.881872 12.566856 3.480820 34 1 0 0.929521 8.011452 5.323502 35 1 0 -2.212380 8.964087 4.134463 36 1 0 -2.732096 7.071768 8.952304 37 1 0 -1.024548 6.785464 10.479741 38 1 0 0.627200 5.750487 11.978814 39 1 0 3.196460 4.971523 8.617818 40 1 0 1.520112 5.990647 7.108883 41 1 0 1.954783 8.699930 2.408050 42 1 0 0.430094 10.843361 -0.980668 43 1 0 -1.602566 11.481862 0.373419 44 1 0 -0.937590 11.088662 4.821830 45 1 0 -0.264826 10.108366 6.138162 46 1 0 -0.464719 6.500494 3.634445 47 1 0 -2.240789 6.497995 3.633350 48 1 0 -1.355321 7.415919 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240280 4.787499 0.000000 5 N 5.431375 3.904233 5.598986 2.832824 0.000000 6 N 5.897994 5.201978 6.229354 3.087752 1.348210 7 N 7.617674 5.368595 5.632455 4.462108 2.190074 8 N 2.554128 5.259444 7.415672 2.773444 4.359404 9 N 9.344968 12.690844 13.175351 9.030891 10.150105 10 C 7.183264 5.873637 6.196117 4.046333 2.079170 11 C 6.594946 4.059625 5.214791 3.773689 1.345978 12 C 4.082286 3.014363 5.819786 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875586 2.435920 3.841393 15 C 3.714096 3.809495 5.599074 2.948705 5.046147 16 C 1.736433 4.219200 7.160982 2.936182 4.251363 17 C 1.713962 6.321458 9.527365 4.987031 5.904103 18 C 2.541438 6.340811 8.784344 4.085921 5.319629 19 C 8.185959 11.573502 12.272711 7.996026 9.149140 20 C 3.980823 7.627109 9.487870 4.765582 6.028467 21 C 4.697830 8.716336 10.843334 6.088789 7.024720 22 C 6.071532 9.943526 11.643316 6.976342 7.934526 23 C 6.761467 10.213687 11.229751 6.781301 7.979708 24 C 6.292359 9.306071 9.926464 5.622802 7.116177 25 C 4.977435 7.985125 8.984950 4.484000 6.091832 26 C 5.256067 2.374137 3.622685 2.353699 3.021116 27 C 6.417412 3.623392 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679491 29 C 7.827604 3.615557 2.348916 4.940200 5.158394 30 C 6.911249 2.342795 3.606130 4.791650 4.725803 31 C 5.591029 1.354064 4.064782 3.681010 3.695391 32 H 7.961158 6.948743 6.857930 4.775337 3.121048 33 H 6.793493 3.460648 4.977386 4.253092 2.136264 34 H 4.123365 4.779630 5.735200 0.975461 3.193150 35 H 2.838205 2.280768 6.221133 3.353831 4.118529 36 H 2.449561 7.230846 10.606883 6.051088 6.828136 37 H 4.422071 8.723788 11.369355 6.590010 7.276476 38 H 6.770047 10.806078 12.691784 7.998596 8.785141 39 H 7.118075 9.748705 9.769019 5.809860 7.443272 40 H 4.919148 7.364769 7.974881 3.631062 5.590337 41 H 6.557861 4.511602 2.590678 2.242622 3.761669 42 H 8.861471 4.503951 2.591667 5.984009 6.127536 43 H 7.349195 2.553720 4.506499 5.761040 5.458665 44 H 4.156955 2.309376 6.129582 3.357636 2.073870 45 H 3.483366 3.833420 6.766258 2.730058 2.039103 46 H 4.209350 4.649945 5.476535 2.608510 5.161661 47 H 3.466494 4.391128 6.573759 3.933048 5.952801 48 H 4.608309 3.474434 4.879192 3.346279 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409640 6.401521 0.000000 9 N 9.149588 11.217039 7.629068 0.000000 10 C 1.320579 1.357134 5.698263 9.902596 0.000000 11 C 2.202393 1.319529 5.646968 11.309401 2.083590 12 C 2.426118 3.598540 3.370294 10.045089 3.464986 13 C 3.299062 4.401202 2.971500 10.015626 4.285091 14 C 4.598567 5.887865 2.477497 10.048369 5.715636 15 C 5.728488 6.915861 3.170402 10.356452 6.767161 16 C 4.683765 6.410879 1.303407 8.889195 5.954823 17 C 5.986429 8.013310 2.305159 7.757095 7.302856 18 C 5.199787 7.333545 1.377326 6.859996 6.501416 19 C 8.212888 10.341270 6.483990 1.162038 9.051931 20 C 5.586499 7.825171 2.460863 5.391117 6.800035 21 C 6.496907 8.754509 3.730218 4.829992 7.667261 22 C 7.223555 9.472725 4.874598 3.508028 8.282046 23 C 7.153934 9.352085 5.086559 2.591445 8.114411 24 C 6.333321 8.483434 4.247801 3.510765 7.293786 25 C 5.497753 7.681028 2.867046 4.833027 6.595642 26 C 4.046144 4.374292 4.428893 11.355113 4.672026 27 C 4.424997 4.466755 5.189291 11.529597 4.794684 28 C 5.516564 5.054151 6.538650 12.845461 5.653746 29 C 6.208679 5.531404 7.209825 13.931130 6.336035 30 C 5.945543 5.452636 6.688142 13.797030 6.243200 31 C 4.932898 4.895923 5.361835 12.574543 5.462009 32 H 2.099364 2.149293 6.311771 9.590192 1.081614 33 H 3.231098 2.147082 6.148213 12.258972 3.143907 34 H 3.201826 4.964680 1.937979 8.169617 4.325845 35 H 5.080483 6.137191 3.321330 10.944400 6.141040 36 H 6.853717 8.903593 3.348551 7.711439 8.154750 37 H 6.862279 9.081670 4.070844 5.633876 8.060667 38 H 8.054096 10.286641 5.833981 3.487585 9.081657 39 H 6.598372 8.626144 4.888257 3.493140 7.434413 40 H 5.089126 7.160051 2.518051 5.648465 6.162234 41 H 4.207404 4.510714 4.934044 10.724499 4.581905 42 H 7.157978 6.259540 8.283497 14.934048 7.164489 43 H 6.741348 6.134145 7.447120 14.706840 7.016219 44 H 3.253878 3.964118 4.089462 10.979833 4.115339 45 H 2.503598 4.182481 2.757607 9.222773 3.736337 46 H 5.620927 6.929857 2.987806 9.629776 6.638848 47 H 6.624320 7.908856 3.466990 10.530746 7.727015 48 H 6.082201 6.931860 4.177766 11.319928 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965332 2.519974 1.503001 2.479399 17 C 7.201089 4.781610 4.814270 3.912139 4.671080 18 C 6.654103 4.379659 4.269155 3.668532 4.344414 19 C 10.347402 8.967274 8.931529 8.917521 9.256036 20 C 7.363524 5.360692 5.283153 4.931261 5.474575 21 C 8.356903 6.405059 6.528737 6.143633 6.764495 22 C 9.233425 7.485481 7.595825 7.341338 7.878816 23 C 9.229280 7.676555 7.630751 7.540172 7.927123 24 C 8.337903 6.830239 6.598499 6.595054 6.865493 25 C 7.362380 5.630364 5.342169 5.233173 5.556345 26 C 3.298432 2.513576 1.523528 2.534454 2.996348 27 C 3.698455 3.578586 2.531648 3.620542 3.664084 28 C 4.368060 4.719048 3.806486 4.768240 4.659175 29 C 4.692154 5.078044 4.349579 5.121792 5.098805 30 C 4.377432 4.391278 3.848008 4.420004 4.640081 31 C 3.687264 3.108496 2.562035 3.122624 3.617294 32 H 3.127963 4.450960 5.212209 6.617680 7.616835 33 H 1.081243 2.861086 3.568688 4.865850 5.897348 34 H 4.335523 2.645418 1.922150 2.490588 3.086367 35 H 4.918220 2.741257 2.168082 1.093866 2.154942 36 H 8.121808 5.739958 5.873591 4.948499 5.670579 37 H 8.604424 6.557654 6.819673 6.309633 7.042762 38 H 10.074211 8.348361 8.558695 8.273511 8.858486 39 H 8.582858 7.287329 6.940331 7.071507 7.207844 40 H 6.806416 5.139043 4.622425 4.606705 4.783156 41 H 3.970064 3.816288 2.721735 3.860951 3.815908 42 H 5.524755 6.125768 5.433381 6.173120 6.063908 43 H 5.035331 5.072336 4.697070 5.094411 5.353365 44 H 2.733561 1.091619 2.187426 2.819843 4.228803 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765070 27 C 4.871047 7.235788 6.555914 10.538422 7.375724 28 C 6.125459 8.527672 7.908388 11.874837 8.755639 29 C 6.573441 8.982845 8.551299 12.920844 9.549411 30 C 5.867105 8.209155 7.960239 12.736000 9.093681 31 C 4.524968 6.847032 6.606920 11.493036 7.764080 32 H 6.734752 7.891966 7.002986 8.832995 7.088794 33 H 5.726396 7.627628 7.211639 11.267987 8.068057 34 H 2.449424 4.198630 3.183607 7.107943 3.791403 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775243 4.030593 2.683483 4.593669 2.150349 41 H 4.889200 7.135493 6.279334 9.776348 6.912613 42 H 7.638202 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766987 8.659815 13.627681 9.867904 44 H 3.387567 5.143043 5.010760 9.886220 6.130940 45 H 2.546516 3.913580 3.528532 8.130971 4.476566 46 H 2.764272 4.797619 4.187035 8.566527 5.081480 47 H 2.690365 4.481626 4.391710 9.422116 5.575195 48 H 3.434141 5.704547 5.400858 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037225 9.080055 9.037084 7.928966 6.716748 27 C 8.706962 9.616779 9.374744 8.153598 7.066750 28 C 10.089823 11.000328 10.734775 9.492226 8.429250 29 C 10.846848 11.857051 11.718213 10.530600 9.386333 30 C 10.325546 11.435320 11.459011 10.365920 9.133218 31 C 8.970779 10.103981 10.188215 9.146906 7.882885 32 H 7.861692 8.307902 8.037720 7.274507 6.769138 33 H 9.091127 10.051067 10.100845 9.189807 8.135172 34 H 5.119832 6.011389 5.855896 4.737724 3.548377 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249265 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261555 9.056715 8.683342 7.410332 6.424785 42 H 11.924524 12.923861 12.756460 11.548447 10.425884 43 H 11.052982 12.214999 12.322072 11.275173 10.009873 44 H 7.096889 8.254980 8.566859 7.787640 6.550961 45 H 5.418814 6.521247 6.821034 6.100083 4.907609 46 H 6.437414 7.422771 7.300730 6.143317 4.914387 47 H 6.772020 7.925766 8.079175 7.113928 5.803928 48 H 7.827756 8.929300 8.928950 7.816105 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647215 5.636840 6.471309 7.242311 7.251138 33 H 3.123086 3.608449 4.018124 4.037109 3.598050 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758814 4.037039 4.994119 5.048803 4.095582 36 H 7.295110 8.311707 9.598271 10.022412 9.203773 37 H 8.338203 9.148782 10.518092 11.161027 10.515380 38 H 10.058911 10.640927 12.026491 12.853671 12.385897 39 H 8.153787 8.194027 9.479204 10.610457 10.587417 40 H 5.895899 6.129880 7.470262 8.476683 8.315508 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967088 4.035603 45 H 3.459160 4.487460 5.711464 6.131594 5.426064 46 H 3.320651 3.653162 4.737583 5.443665 5.226033 47 H 4.006112 4.725819 5.640497 5.962561 5.409020 48 H 2.663564 3.188116 3.927906 4.238662 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504177 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433067 4.956615 4.914210 0.000000 35 H 2.824331 7.117138 4.793912 3.491829 0.000000 36 H 7.844009 8.692564 8.555343 5.240100 5.202170 37 H 9.137886 8.320816 9.275981 5.648737 6.813215 38 H 11.038854 9.063669 10.896956 7.035377 8.940039 39 H 9.445027 7.327712 9.457016 5.023216 8.080631 40 H 7.124010 6.406594 7.537687 2.760441 5.623168 41 H 3.368442 5.282122 4.153925 3.166233 4.518355 42 H 3.389593 8.028376 4.804104 6.929048 6.056311 43 H 2.135144 8.044060 4.123783 6.554276 4.566894 44 H 2.794773 5.150977 2.700705 3.634144 2.571261 45 H 4.099357 4.583046 3.797441 2.546995 3.019462 46 H 4.247877 7.381626 6.215920 2.660792 3.061638 47 H 4.429017 8.571899 6.826811 3.898465 2.516650 48 H 3.068099 7.874347 5.718257 3.755445 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297641 4.956935 2.475003 0.000000 41 H 8.212491 8.814408 10.102535 7.348741 5.443067 42 H 11.085500 12.244325 13.925674 11.587157 9.496200 43 H 9.711954 11.159212 13.134143 11.549255 9.234232 44 H 6.034610 7.108941 9.064608 8.301764 6.104152 45 H 4.819517 5.519798 7.341665 6.672058 4.591722 46 H 5.809215 6.874059 8.448864 6.369929 4.033760 47 H 5.372324 6.959522 8.856122 7.532511 5.145980 48 H 6.701104 8.107866 9.919504 8.081791 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966550 4.514992 0.000000 45 H 4.563342 7.190332 6.075220 1.773787 0.000000 46 H 3.492213 6.400035 6.061602 4.762854 4.396054 47 H 4.894150 6.877862 5.989442 4.917828 4.818017 48 H 3.550422 5.136690 4.551155 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151921635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000019 -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1615 1398. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000453 -0.000001074 -0.000000767 2 9 0.000000003 -0.000000183 -0.000000234 3 9 0.000001114 0.000001305 0.000000406 4 8 0.000000522 0.000000282 -0.000000278 5 7 -0.000000910 0.000000889 0.000000302 6 7 -0.000000357 0.000000151 0.000000765 7 7 -0.000000892 0.000000893 0.000001104 8 7 -0.000000288 -0.000000264 -0.000000540 9 7 -0.000000303 -0.000000165 -0.000000048 10 6 -0.000000723 0.000000559 0.000001201 11 6 -0.000000929 -0.000000080 0.000000876 12 6 -0.000000280 -0.000000538 0.000000045 13 6 -0.000000359 0.000000875 0.000000000 14 6 0.000000332 -0.000000336 -0.000000490 15 6 0.000000810 -0.000000171 -0.000000427 16 6 0.000000634 -0.000000534 -0.000000354 17 6 -0.000000131 -0.000000788 -0.000000903 18 6 -0.000000027 -0.000000889 -0.000000216 19 6 -0.000000091 -0.000000344 0.000000111 20 6 -0.000000122 -0.000000563 -0.000000314 21 6 -0.000000422 -0.000000779 -0.000000764 22 6 -0.000000129 -0.000000856 -0.000000397 23 6 -0.000000439 -0.000000261 -0.000000099 24 6 -0.000000085 -0.000000042 -0.000000146 25 6 0.000000049 -0.000000199 -0.000000135 26 6 0.000000488 0.000000173 0.000000206 27 6 0.000000547 0.000000732 0.000000355 28 6 0.000000263 0.000001158 0.000000642 29 6 0.000000812 0.000000751 0.000000173 30 6 0.000000363 0.000000428 0.000000190 31 6 0.000000059 0.000000453 0.000000098 32 1 -0.000000860 0.000000825 0.000001295 33 1 -0.000000549 0.000000475 0.000000825 34 1 0.000000112 -0.000000024 0.000000427 35 1 0.000000097 -0.000000429 -0.000000421 36 1 -0.000000271 -0.000001332 -0.000000804 37 1 -0.000000600 -0.000001080 -0.000000543 38 1 -0.000000602 -0.000000945 -0.000000377 39 1 0.000000221 0.000000191 0.000000076 40 1 0.000000236 0.000000044 -0.000000153 41 1 0.000000609 0.000000883 0.000000331 42 1 0.000000726 0.000001023 0.000000427 43 1 0.000000289 0.000000316 0.000000096 44 1 -0.000000481 -0.000000202 0.000000061 45 1 -0.000000566 -0.000000158 0.000000243 46 1 0.000000841 0.000000104 -0.000000529 47 1 0.000000827 -0.000000357 -0.000000843 48 1 0.000000918 0.000000083 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001332 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000099 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 79 DE= 3.55D-11 DEPred=-1.59D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00247 0.00316 0.00370 0.00775 Eigenvalues --- 0.00922 0.00995 0.01387 0.01506 0.01652 Eigenvalues --- 0.01805 0.01888 0.02038 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02287 0.02382 Eigenvalues --- 0.02430 0.02496 0.02617 0.03171 0.04477 Eigenvalues --- 0.04753 0.04915 0.05157 0.05432 0.05570 Eigenvalues --- 0.05619 0.06014 0.06522 0.06874 0.07233 Eigenvalues --- 0.07806 0.08350 0.08953 0.09628 0.12685 Eigenvalues --- 0.14894 0.15287 0.15868 0.15918 0.15933 Eigenvalues --- 0.15984 0.16001 0.16002 0.16008 0.16008 Eigenvalues --- 0.16016 0.16106 0.16121 0.16852 0.18753 Eigenvalues --- 0.19370 0.19669 0.21176 0.21910 0.21958 Eigenvalues --- 0.22236 0.22899 0.22968 0.23538 0.23722 Eigenvalues --- 0.23953 0.24418 0.24615 0.24898 0.24956 Eigenvalues --- 0.25034 0.25157 0.25413 0.25863 0.26792 Eigenvalues --- 0.28167 0.29282 0.30394 0.30618 0.31440 Eigenvalues --- 0.33133 0.33894 0.33955 0.34456 0.34520 Eigenvalues --- 0.34607 0.34708 0.34811 0.35167 0.35338 Eigenvalues --- 0.35420 0.35472 0.35486 0.35503 0.35539 Eigenvalues --- 0.35774 0.35959 0.36087 0.36258 0.36816 Eigenvalues --- 0.39253 0.39808 0.41353 0.42241 0.42406 Eigenvalues --- 0.43102 0.44435 0.45450 0.45622 0.46779 Eigenvalues --- 0.47010 0.47178 0.47541 0.47920 0.48105 Eigenvalues --- 0.48175 0.48992 0.50285 0.50745 0.51894 Eigenvalues --- 0.52787 0.53870 0.54504 0.56299 0.59532 Eigenvalues --- 0.63576 0.66768 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.14573826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38957579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84335 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86112 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 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-0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.621861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973216 6.686266 2 9 0 -2.017048 10.803550 2.800267 3 9 0 2.367697 9.393059 -0.053794 4 8 0 1.083271 8.432204 4.456985 5 7 0 1.115161 11.191262 5.098500 6 7 0 2.098577 10.919100 5.979689 7 7 0 2.727724 12.578522 4.577371 8 7 0 -0.484999 7.382048 6.489157 9 7 0 3.758835 4.215529 11.981487 10 6 0 3.039436 11.775718 5.626253 11 6 0 1.508573 12.177273 4.271055 12 6 0 -0.112515 10.433349 5.107235 13 6 0 -0.056897 9.194240 4.173446 14 6 0 -1.349247 8.335507 4.372089 15 6 0 -1.352983 7.109441 3.452107 16 6 0 -1.469531 7.890078 5.802520 17 6 0 -2.182029 7.279778 8.045880 18 6 0 -0.861743 7.036277 7.768036 19 6 0 2.977910 4.697858 11.268854 20 6 0 0.125391 6.445010 8.681240 21 6 0 -0.112199 6.373179 10.060948 22 6 0 0.817171 5.799548 10.912020 23 6 0 2.015252 5.289606 10.393451 24 6 0 2.267983 5.364615 9.017971 25 6 0 1.329325 5.937565 8.174885 26 6 0 0.057235 9.651102 2.724520 27 6 0 1.174582 9.305672 1.964310 28 6 0 1.282529 9.740942 0.652596 29 6 0 0.310030 10.521394 0.047569 30 6 0 -0.809288 10.873659 0.794005 31 6 0 -0.914872 10.437467 2.104078 32 1 0 3.984004 11.826418 6.150762 33 1 0 0.881783 12.566910 3.480863 34 1 0 0.929531 8.011446 5.323502 35 1 0 -2.212374 8.964064 4.134451 36 1 0 -2.732083 7.071802 8.952315 37 1 0 -1.024489 6.785586 10.479754 38 1 0 0.627249 5.750592 11.978831 39 1 0 3.196392 4.971376 8.617804 40 1 0 1.520053 5.990519 7.108867 41 1 0 1.954801 8.699947 2.408059 42 1 0 0.430110 10.843376 -0.980659 43 1 0 -1.602561 11.481858 0.373422 44 1 0 -0.937606 11.088641 4.821840 45 1 0 -0.264822 10.108353 6.138168 46 1 0 -0.464693 6.500480 3.634457 47 1 0 -2.240763 6.497975 3.633342 48 1 0 -1.355283 7.415898 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899449 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641563 4.240280 4.787496 0.000000 5 N 5.431351 3.904219 5.598974 2.832835 0.000000 6 N 5.897993 5.201965 6.229297 3.087737 1.348211 7 N 7.617648 5.368564 5.632449 4.462137 2.190074 8 N 2.554129 5.259445 7.415675 2.773449 4.359421 9 N 9.344967 12.690849 13.175359 9.030898 10.150142 10 C 7.183256 5.873614 6.196066 4.046338 2.079170 11 C 6.594910 4.059598 5.214812 3.773724 1.345978 12 C 4.082256 3.014365 5.819784 2.420189 1.442809 13 C 4.030440 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841395 15 C 3.714114 3.809504 5.599082 2.948698 5.046148 16 C 1.736434 4.219197 7.160984 2.936183 4.251364 17 C 1.713963 6.321443 9.527365 4.987027 5.904085 18 C 2.541438 6.340805 8.784346 4.085921 5.319631 19 C 8.185958 11.573506 12.272719 7.996034 9.149175 20 C 3.980823 7.627107 9.487874 4.765585 6.028480 21 C 4.697831 8.716313 10.843319 6.088771 7.024686 22 C 6.071533 9.943509 11.643304 6.976329 7.934506 23 C 6.761466 10.213690 11.229758 6.781307 7.979737 24 C 6.292356 9.306092 9.926491 5.622832 7.116253 25 C 4.977432 7.985145 8.984978 4.484033 6.091908 26 C 5.256059 2.374137 3.622685 2.353699 3.021106 27 C 6.417409 3.623392 2.346040 2.642861 3.658159 28 C 7.585879 4.077848 1.340745 4.028136 4.679477 29 C 7.827599 3.615557 2.348916 4.940199 5.158378 30 C 6.911239 2.342795 3.606130 4.791650 4.725786 31 C 5.591017 1.354064 4.064782 3.681009 3.695376 32 H 7.961161 6.948720 6.857857 4.775335 3.121048 33 H 6.793442 3.460617 4.977456 4.253141 2.136264 34 H 4.123365 4.779633 5.735198 0.975461 3.193166 35 H 2.838202 2.280770 6.221132 3.353831 4.118531 36 H 2.449563 7.230831 10.606884 6.051083 6.828113 37 H 4.422074 8.723745 11.369322 6.589974 7.276399 38 H 6.770050 10.806051 12.691761 7.998572 8.785095 39 H 7.118071 9.748741 9.769065 5.809907 7.443386 40 H 4.919141 7.364808 7.974930 3.631127 5.590460 41 H 6.557861 4.511603 2.590677 2.242621 3.761664 42 H 8.861465 4.503951 2.591667 5.984007 6.127519 43 H 7.349183 2.553719 4.506500 5.761039 5.458647 44 H 4.156909 2.309378 6.129586 3.357636 2.073867 45 H 3.483342 3.833429 6.766254 2.730056 2.039106 46 H 4.209364 4.649956 5.476553 2.608506 5.161666 47 H 3.466523 4.391132 6.573765 3.933044 5.952802 48 H 4.608327 3.474448 4.879193 3.346265 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409666 6.401551 0.000000 9 N 9.149640 11.217120 7.629067 0.000000 10 C 1.320579 1.357135 5.698296 9.902676 0.000000 11 C 2.202393 1.319529 5.646989 11.309457 2.083590 12 C 2.426120 3.598539 3.370295 10.045097 3.464986 13 C 3.299049 4.401209 2.971502 10.015632 4.285085 14 C 4.598567 5.887870 2.477496 10.048367 5.715638 15 C 5.728476 6.915869 3.170392 10.356435 6.767156 16 C 4.683776 6.410886 1.303407 8.889193 5.954835 17 C 5.986434 8.013296 2.305160 7.757093 7.302860 18 C 5.199807 7.333560 1.377326 6.859995 6.501441 19 C 8.212938 10.341345 6.483989 1.162038 9.052007 20 C 5.586530 7.825206 2.460862 5.391116 6.800077 21 C 6.496891 8.754488 3.730213 4.829993 7.667251 22 C 7.223552 9.472723 4.874594 3.508028 8.282053 23 C 7.153980 9.352149 5.086558 2.591445 8.114479 24 C 6.333416 8.483558 4.247805 3.510765 7.293910 25 C 5.497847 7.681142 2.867051 4.833026 6.595758 26 C 4.046112 4.374284 4.428895 11.355119 4.671999 27 C 4.424951 4.466754 5.189295 11.529604 4.794647 28 C 5.516513 5.054138 6.538653 12.845468 5.653698 29 C 6.208633 5.531377 7.209828 13.931138 6.335985 30 C 5.945508 5.452602 6.688143 13.797036 6.243157 31 C 4.932870 4.895896 5.361837 12.574549 5.461977 32 H 2.099364 2.149293 6.311809 9.590292 1.081614 33 H 3.231099 2.147082 6.148229 12.259022 3.143907 34 H 3.201827 4.964715 1.937985 8.169622 4.325864 35 H 5.080489 6.137187 3.321331 10.944401 6.141041 36 H 6.853720 8.903572 3.348550 7.711433 8.154750 37 H 6.862220 9.081593 4.070834 5.633878 8.060606 38 H 8.054066 10.286605 5.833975 3.487586 9.081631 39 H 6.598505 8.626321 4.888263 3.493138 7.434586 40 H 5.089268 7.160219 2.518060 5.648465 6.162402 41 H 4.207357 4.510728 4.934049 10.724508 4.581874 42 H 7.157930 6.259510 8.283499 14.934055 7.164436 43 H 6.741317 6.134104 7.447121 14.706845 7.016176 44 H 3.253884 3.964108 4.089454 10.979835 4.115340 45 H 2.503613 4.182481 2.757610 9.222775 3.736346 46 H 5.620913 6.929878 2.987790 9.629751 6.638848 47 H 6.624316 7.908863 3.466983 10.530730 7.727015 48 H 6.082178 6.931860 4.177756 11.319907 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877253 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503000 2.479399 17 C 7.201063 4.781582 4.814260 3.912139 4.671090 18 C 6.654105 4.379646 4.269152 3.668531 4.344412 19 C 10.347453 8.967281 8.931535 8.917519 9.256020 20 C 7.363542 5.360686 5.283152 4.931260 5.474568 21 C 8.356869 6.405017 6.528715 6.143626 6.764496 22 C 9.233408 7.485450 7.595808 7.341332 7.878813 23 C 9.229323 7.676559 7.630755 7.540170 7.927109 24 C 8.337999 6.830277 6.598523 6.595057 6.865468 25 C 7.362471 5.630404 5.342196 5.233177 5.556322 26 C 3.298438 2.513575 1.523527 2.534455 2.996354 27 C 3.698475 3.578583 2.531648 3.620543 3.664091 28 C 4.368072 4.719046 3.806485 4.768241 4.659183 29 C 4.692151 5.078043 4.349579 5.121794 5.098815 30 C 4.377416 4.391278 3.848008 4.420006 4.640091 31 C 3.687249 3.108496 2.562034 3.122626 3.617303 32 H 3.127963 4.450962 5.212200 6.617682 7.616827 33 H 1.081243 2.861084 3.568711 4.865855 5.897371 34 H 4.335556 2.645420 1.922152 2.490589 3.086358 35 H 4.918214 2.741262 2.168083 1.093866 2.154941 36 H 8.121773 5.739928 5.873581 4.948501 5.670593 37 H 8.604338 6.557578 6.819631 6.309620 7.042771 38 H 10.074163 8.348311 8.558668 8.273503 8.858488 39 H 8.583001 7.287394 6.940373 7.071514 7.207813 40 H 6.806558 5.139120 4.622477 4.606714 4.783118 41 H 3.970097 3.816285 2.721736 3.860954 3.815912 42 H 5.524751 6.125767 5.433381 6.173121 6.063918 43 H 5.035306 5.072337 4.697069 5.094412 5.353375 44 H 2.733547 1.091619 2.187423 2.819835 4.228799 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043593 4.214329 2.777256 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861849 4.238081 2.825261 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736330 6.608997 5.697970 0.000000 20 C 3.594304 2.534701 1.469004 4.229084 0.000000 21 C 4.719908 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539503 4.941196 3.761911 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241342 5.754901 10.299058 6.765070 27 C 4.871048 7.235785 6.555914 10.538429 7.375726 28 C 6.125460 8.527670 7.908388 11.874845 8.755642 29 C 6.573441 8.982840 8.551298 12.920851 9.549412 30 C 5.867103 8.209147 7.960236 12.736006 9.093681 31 C 4.524966 6.847022 6.606916 11.493041 7.764079 32 H 6.734768 7.891982 7.003021 8.833089 7.088848 33 H 5.726389 7.627588 7.211633 11.268032 8.068067 34 H 2.449426 4.198629 3.183609 7.107948 3.791407 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490676 1.080480 2.214034 6.603482 2.937942 37 H 4.826436 2.740049 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647674 2.671689 3.407078 39 H 6.181867 5.880751 4.631887 2.674063 3.406856 40 H 3.775246 4.030583 2.683480 4.593670 2.150349 41 H 4.889203 7.135494 6.279337 9.776357 6.912617 42 H 7.638202 10.049921 9.628216 13.939485 10.620300 43 H 6.511044 8.766977 8.659811 13.627686 9.867902 44 H 3.387549 5.143001 5.010737 9.886221 6.130925 45 H 2.546514 3.913552 3.528518 8.130972 4.476557 46 H 2.764269 4.797626 4.187028 8.566503 5.081466 47 H 2.690369 4.481647 4.391715 9.422103 5.575192 48 H 3.434142 5.704556 5.400855 10.235441 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037204 9.080040 9.037088 7.928991 6.716774 27 C 8.706943 9.616765 9.374749 8.153624 7.066777 28 C 10.089805 11.000315 10.734781 9.492252 8.429277 29 C 10.846830 11.857037 11.718219 10.530625 9.386358 30 C 10.325525 11.435305 11.459015 10.365943 9.133241 31 C 8.970758 10.103965 10.188219 9.146929 7.882908 32 H 7.861695 8.307923 8.037805 7.274649 6.769268 33 H 9.091085 10.051043 10.100880 9.189895 8.135254 34 H 5.119815 6.011377 5.855901 4.737749 3.548409 35 H 6.800499 8.070176 8.399377 7.541777 6.166720 36 H 2.929323 4.249268 5.271648 5.283886 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056703 8.683349 7.410361 6.424816 42 H 11.924506 12.923847 12.756465 11.548472 10.425908 43 H 11.052961 12.214983 12.322075 11.275194 10.009894 44 H 7.096839 8.254941 8.566856 7.787669 6.550990 45 H 5.418766 6.521210 6.821033 6.100116 4.907647 46 H 6.437410 7.422763 7.300708 6.143283 4.914353 47 H 6.772036 7.925775 8.079164 7.113897 5.803896 48 H 7.827754 8.929294 8.928933 7.816080 6.534909 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647181 5.636790 6.471245 7.242247 7.251086 33 H 3.123119 3.608509 4.018182 4.037146 3.598059 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048802 4.095581 36 H 7.295102 8.311704 9.598268 10.022407 9.203764 37 H 8.338163 9.148746 10.518056 11.160990 10.515341 38 H 10.058884 10.640902 12.026466 12.853645 12.385870 39 H 8.153829 8.194072 9.479249 10.610500 10.587457 40 H 5.895948 6.129932 7.470310 8.476728 8.315550 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967095 4.035608 45 H 3.459160 4.487457 5.711461 6.131595 5.426068 46 H 3.320664 3.653179 4.737602 5.443685 5.226051 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663568 3.188115 3.927909 4.238671 3.852752 31 32 33 34 35 31 C 0.000000 32 H 6.504139 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956630 4.914250 0.000000 35 H 2.824331 7.117141 4.793902 3.491832 0.000000 36 H 7.843998 8.692577 8.555293 5.240098 5.202169 37 H 9.137845 8.320767 9.275886 5.648705 6.813201 38 H 11.038826 9.063656 10.896901 7.035356 8.940031 39 H 9.445066 7.327908 9.457151 5.023257 8.080641 40 H 7.124053 6.406774 7.537820 2.760506 5.623178 41 H 3.368442 5.282075 4.153995 3.166231 4.518356 42 H 3.389593 8.028307 4.804139 6.929047 6.056310 43 H 2.135144 8.044010 4.123771 6.554277 4.566892 44 H 2.794777 5.150980 2.700681 3.634143 2.571258 45 H 4.099361 4.583059 3.797430 2.546994 3.019477 46 H 4.247892 7.381620 6.215960 2.660781 3.061639 47 H 4.429022 8.571898 6.826823 3.898461 2.516646 48 H 3.068112 7.874322 5.718283 3.755431 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308867 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298452 4.957222 4.301647 0.000000 40 H 4.759005 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814375 10.102512 7.348790 5.443125 42 H 11.085495 12.244288 13.925649 11.587199 9.496243 43 H 9.711942 11.159171 13.134115 11.549293 9.234271 44 H 6.034564 7.108855 9.064550 8.301820 6.104214 45 H 4.819486 5.519715 7.341609 6.672116 4.591797 46 H 5.809224 6.874064 8.448861 6.369886 4.033709 47 H 5.372350 6.959555 8.856143 7.532465 5.145923 48 H 6.701118 8.107871 9.919502 8.081759 5.695844 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966557 4.514998 0.000000 45 H 4.563337 7.190333 6.075225 1.773787 0.000000 46 H 3.492228 6.400055 6.061619 4.762851 4.396052 47 H 4.894155 6.877868 5.989447 4.917821 4.818021 48 H 3.550417 5.136699 4.551170 4.417392 4.731645 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150549794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000026 0.000013 -0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 320. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 0.000000062 -0.000001020 -0.000000709 2 9 -0.000000039 -0.000000142 -0.000000101 3 9 0.000000790 0.000001404 0.000000615 4 8 0.000000269 0.000000504 -0.000000078 5 7 -0.000000624 -0.000000120 0.000000824 6 7 -0.000000891 0.000000554 0.000000700 7 7 -0.000000562 0.000000549 0.000001205 8 7 0.000000170 -0.000000359 -0.000000361 9 7 -0.000000285 -0.000000166 0.000000017 10 6 -0.000000873 0.000000796 0.000000934 11 6 -0.000000554 0.000000622 0.000000846 12 6 -0.000000310 0.000000151 0.000000188 13 6 0.000000222 -0.000000185 0.000000007 14 6 0.000000290 -0.000000299 -0.000000405 15 6 0.000000681 -0.000000084 -0.000000575 16 6 -0.000000185 -0.000000456 -0.000000427 17 6 -0.000000264 -0.000001084 -0.000000717 18 6 -0.000000120 -0.000000620 -0.000000430 19 6 -0.000000297 -0.000000220 -0.000000141 20 6 -0.000000100 -0.000000552 -0.000000465 21 6 -0.000000408 -0.000000903 -0.000000318 22 6 -0.000000500 -0.000000721 -0.000000365 23 6 -0.000000066 -0.000000434 -0.000000145 24 6 0.000000093 -0.000000099 0.000000030 25 6 0.000000045 -0.000000085 -0.000000230 26 6 0.000000225 0.000000363 0.000000071 27 6 0.000000494 0.000000759 0.000000318 28 6 0.000000856 0.000000941 0.000000244 29 6 0.000000583 0.000000844 0.000000360 30 6 0.000000332 0.000000470 0.000000176 31 6 0.000000222 0.000000198 -0.000000012 32 1 -0.000001028 0.000000776 0.000001225 33 1 -0.000000677 0.000000479 0.000000663 34 1 0.000000047 0.000000117 0.000000222 35 1 0.000000209 -0.000000370 -0.000000430 36 1 -0.000000398 -0.000001275 -0.000000895 37 1 -0.000000588 -0.000001167 -0.000000548 38 1 -0.000000651 -0.000000967 -0.000000391 39 1 0.000000231 0.000000239 0.000000007 40 1 0.000000329 0.000000019 -0.000000155 41 1 0.000000557 0.000000873 0.000000388 42 1 0.000000746 0.000001041 0.000000368 43 1 0.000000312 0.000000327 0.000000051 44 1 -0.000000545 -0.000000199 0.000000192 45 1 -0.000000481 -0.000000314 0.000000098 46 1 0.000000906 0.000000100 -0.000000470 47 1 0.000000891 -0.000000356 -0.000000855 48 1 0.000000886 0.000000072 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000060 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 80 DE= -3.14D-11 DEPred=-3.62D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00280 0.00316 0.00373 0.00772 Eigenvalues --- 0.00916 0.01003 0.01344 0.01531 0.01650 Eigenvalues --- 0.01804 0.01887 0.02037 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02271 0.02286 0.02403 Eigenvalues --- 0.02427 0.02492 0.02632 0.03161 0.04378 Eigenvalues --- 0.04737 0.04869 0.05162 0.05452 0.05573 Eigenvalues --- 0.05620 0.06043 0.06529 0.06862 0.07407 Eigenvalues --- 0.07859 0.08351 0.08950 0.09616 0.12700 Eigenvalues --- 0.14878 0.15335 0.15808 0.15917 0.15934 Eigenvalues --- 0.15987 0.16000 0.16003 0.16008 0.16008 Eigenvalues --- 0.16016 0.16105 0.16122 0.16829 0.18831 Eigenvalues --- 0.19357 0.19782 0.21099 0.21627 0.21953 Eigenvalues --- 0.22243 0.22909 0.22965 0.23518 0.23739 Eigenvalues --- 0.23951 0.24337 0.24631 0.24896 0.24953 Eigenvalues --- 0.25029 0.25128 0.25427 0.25863 0.26678 Eigenvalues --- 0.28115 0.29293 0.30436 0.30631 0.31556 Eigenvalues --- 0.33171 0.33772 0.33818 0.34458 0.34517 Eigenvalues --- 0.34587 0.34705 0.34810 0.35200 0.35336 Eigenvalues --- 0.35420 0.35472 0.35483 0.35504 0.35538 Eigenvalues --- 0.35770 0.35965 0.36112 0.36228 0.36808 Eigenvalues --- 0.39256 0.39774 0.41212 0.42115 0.42396 Eigenvalues --- 0.42925 0.44385 0.45124 0.45623 0.46786 Eigenvalues --- 0.47010 0.47149 0.47641 0.47945 0.48166 Eigenvalues --- 0.48212 0.49034 0.50241 0.51074 0.51631 Eigenvalues --- 0.52793 0.53853 0.54560 0.56326 0.59478 Eigenvalues --- 0.63598 0.66746 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.99842366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50355 0.49645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84335 0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86112 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -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 0.000024 0.000004 NO Predicted change in Energy=-2.724706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686266 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115169 11.191255 5.098502 6 7 0 2.098571 10.919096 5.979707 7 7 0 2.727753 12.578491 4.577373 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215550 11.981486 10 6 0 3.039444 11.775699 5.626270 11 6 0 1.508602 12.177251 4.271048 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697875 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373147 10.060943 22 6 0 0.817159 5.799520 10.912014 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.268004 5.364662 9.017975 25 6 0 1.329343 5.937607 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984007 11.826397 6.150789 33 1 0 0.881825 12.566883 3.480843 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071787 8.952311 37 1 0 -1.024520 6.785522 10.479748 38 1 0 0.627224 5.750537 11.978822 39 1 0 3.196428 4.971454 8.617811 40 1 0 1.520083 5.990586 7.108875 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937599 11.088651 4.821835 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464707 6.500487 3.634451 47 1 0 -2.240777 6.497985 3.633346 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431362 3.904226 5.598979 2.832831 0.000000 6 N 5.897993 5.201972 6.229321 3.087744 1.348211 7 N 7.617660 5.368578 5.632446 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175351 9.030893 10.150122 10 C 7.183260 5.873625 6.196085 4.046334 2.079170 11 C 6.594927 4.059611 5.214798 3.773707 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987028 5.904092 18 C 2.541439 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272712 7.996029 9.149156 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716326 10.843325 6.088780 7.024703 22 C 6.071533 9.943519 11.643308 6.976335 7.934516 23 C 6.761467 10.213689 11.229752 6.781303 7.979721 24 C 6.292358 9.306081 9.926474 5.622815 7.116213 25 C 4.977433 7.985135 8.984961 4.484014 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961160 6.948731 6.857885 4.775334 3.121048 33 H 6.793465 3.460631 4.977421 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828122 37 H 4.422073 8.723769 11.369338 6.589992 7.276439 38 H 6.770049 10.806066 12.691771 7.998584 8.785118 39 H 7.118073 9.748722 9.769038 5.809881 7.443326 40 H 4.919145 7.364788 7.974902 3.631092 5.590395 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156930 2.309378 6.129584 3.357636 2.073868 45 H 3.483353 3.833426 6.766255 2.730057 2.039105 46 H 4.209358 4.649951 5.476545 2.608508 5.161663 47 H 3.466509 4.391131 6.573764 3.933045 5.952802 48 H 4.608318 3.474441 4.879195 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149612 11.217078 7.629067 0.000000 10 C 1.320579 1.357134 5.698279 9.902634 0.000000 11 C 2.202393 1.319529 5.646978 11.309427 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598567 5.887867 2.477497 10.048367 5.715636 15 C 5.728481 6.915864 3.170396 10.356443 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954828 17 C 5.986431 8.013302 2.305159 7.757095 7.302858 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212911 10.341306 6.483990 1.162038 9.051967 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496900 8.754499 3.730216 4.829993 7.667257 22 C 7.223554 9.472724 4.874597 3.508028 8.282050 23 C 7.153956 9.352116 5.086559 2.591445 8.114444 24 C 6.333365 8.483493 4.247803 3.510765 7.293845 25 C 5.497796 7.681082 2.867048 4.833027 6.595697 26 C 4.046126 4.374285 4.428894 11.355115 4.672010 27 C 4.424970 4.466750 5.189292 11.529598 4.794660 28 C 5.516534 5.054139 6.538651 12.845462 5.653716 29 C 6.208652 5.531385 7.209826 13.931132 6.336005 30 C 5.945523 5.452615 6.688143 13.797032 6.243175 31 C 4.932883 4.895907 5.361837 12.574545 5.461991 32 H 2.099364 2.149293 6.311790 9.590241 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201826 4.964697 1.937981 8.169618 4.325854 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853717 8.903581 3.348550 7.711436 8.154749 37 H 6.862252 9.081634 4.070839 5.633877 8.060640 38 H 8.054082 10.286624 5.833978 3.487585 9.081646 39 H 6.598433 8.626228 4.888259 3.493139 7.434494 40 H 5.089192 7.160130 2.518055 5.648465 6.162313 41 H 4.207376 4.510717 4.934045 10.724501 4.581885 42 H 7.157950 6.259519 8.283498 14.934049 7.164457 43 H 6.741331 6.134120 7.447121 14.706841 7.016195 44 H 3.253882 3.964113 4.089457 10.979833 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620919 6.929866 2.987798 9.629764 6.638846 47 H 6.624317 7.908858 3.466986 10.530738 7.727014 48 H 6.082189 6.931859 4.177761 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654103 4.379652 4.269153 3.668531 4.344413 19 C 10.347426 8.967276 8.931531 8.917520 9.256028 20 C 7.363532 5.360687 5.283152 4.931260 5.474571 21 C 8.356886 6.405038 6.528726 6.143629 6.764495 22 C 9.233416 7.485465 7.595817 7.341335 7.878814 23 C 9.229300 7.676555 7.630752 7.540171 7.927116 24 C 8.337948 6.830256 6.598510 6.595055 6.865480 25 C 7.362422 5.630382 5.342181 5.233174 5.556333 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664089 28 C 4.368063 4.719046 3.806485 4.768241 4.659181 29 C 4.692149 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604382 6.557617 6.819653 6.309627 7.042766 38 H 10.074187 8.348336 8.558682 8.273507 8.858487 39 H 8.582925 7.287358 6.940350 7.071510 7.207828 40 H 6.806483 5.139078 4.622449 4.606709 4.783137 41 H 3.970079 3.816285 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764079 32 H 6.734760 7.891974 7.003003 8.833041 7.088821 33 H 5.726392 7.627605 7.211635 11.268008 8.068061 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867904 44 H 3.387557 5.143020 5.010747 9.886219 6.130931 45 H 2.546514 3.913564 3.528524 8.130970 4.476560 46 H 2.764271 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481637 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153608 7.066761 28 C 10.089814 11.000320 10.734776 9.492236 8.429261 29 C 10.846839 11.857043 11.718215 10.530610 9.386344 30 C 10.325536 11.435313 11.459012 10.365930 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861696 8.307914 8.037762 7.274574 6.769199 33 H 9.091105 10.051055 10.100861 9.189849 8.135211 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683343 7.410344 6.424798 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052972 12.214992 12.322073 11.275182 10.009883 44 H 7.096864 8.254960 8.566856 7.787652 6.550973 45 H 5.418790 6.521228 6.821032 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143300 4.914370 47 H 6.772028 7.925770 8.079170 7.113913 5.803912 48 H 7.827755 8.929296 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251107 33 H 3.123102 3.608479 4.018153 4.037127 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598270 10.022409 9.203769 37 H 8.338184 9.148764 10.518074 11.161009 10.515362 38 H 10.058898 10.640914 12.026477 12.853658 12.385884 39 H 8.153806 8.194046 9.479223 10.610476 10.587435 40 H 5.895921 6.129903 7.470283 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188117 3.927910 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914230 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692570 8.555315 5.240098 5.202169 37 H 9.137867 8.320796 9.275934 5.648721 6.813209 38 H 11.038841 9.063665 10.896928 7.035366 8.940035 39 H 9.445044 7.327804 9.457081 5.023234 8.080635 40 H 7.124030 6.406678 7.537750 2.760470 5.623172 41 H 3.368442 5.282092 4.153961 3.166231 4.518356 42 H 3.389593 8.028335 4.804121 6.929047 6.056312 43 H 2.135144 8.044031 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700691 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546994 3.019470 46 H 4.247885 7.381621 6.215940 2.660786 3.061638 47 H 4.429021 8.571898 6.826817 3.898463 2.516649 48 H 3.068107 7.874332 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814391 10.102522 7.348762 5.443093 42 H 11.085498 12.244308 13.925661 11.587175 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034585 7.108899 9.064579 8.301789 6.104180 45 H 4.819499 5.519757 7.341637 6.672084 4.591756 46 H 5.809221 6.874062 8.448862 6.369908 4.033735 47 H 5.372338 6.959538 8.856132 7.532488 5.145952 48 H 6.701111 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152991145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3321 1963. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000090 -0.000000994 -0.000000779 2 9 -0.000000008 -0.000000166 -0.000000118 3 9 0.000000895 0.000001373 0.000000559 4 8 0.000000212 0.000000355 0.000000145 5 7 -0.000000539 0.000000332 0.000000474 6 7 -0.000000682 0.000000302 0.000000816 7 7 -0.000000966 0.000000735 0.000001014 8 7 0.000000103 -0.000000401 -0.000000271 9 7 -0.000000244 -0.000000197 0.000000037 10 6 -0.000000824 0.000000602 0.000001111 11 6 -0.000000614 0.000000541 0.000000825 12 6 -0.000000449 -0.000000076 0.000000202 13 6 0.000000116 0.000000071 0.000000029 14 6 0.000000278 -0.000000238 -0.000000369 15 6 0.000000754 -0.000000099 -0.000000576 16 6 -0.000000002 -0.000000468 -0.000000498 17 6 -0.000000165 -0.000001044 -0.000000709 18 6 -0.000000084 -0.000000664 -0.000000456 19 6 -0.000000204 -0.000000281 -0.000000031 20 6 -0.000000146 -0.000000547 -0.000000415 21 6 -0.000000398 -0.000000826 -0.000000452 22 6 -0.000000486 -0.000000707 -0.000000307 23 6 -0.000000213 -0.000000353 -0.000000207 24 6 0.000000050 -0.000000083 -0.000000156 25 6 0.000000052 -0.000000174 -0.000000178 26 6 0.000000262 0.000000365 0.000000127 27 6 0.000000532 0.000000757 0.000000277 28 6 0.000000686 0.000000988 0.000000371 29 6 0.000000601 0.000000846 0.000000318 30 6 0.000000378 0.000000451 0.000000126 31 6 0.000000190 0.000000220 0.000000050 32 1 -0.000000930 0.000000791 0.000001272 33 1 -0.000000562 0.000000423 0.000000803 34 1 0.000000151 0.000000170 0.000000036 35 1 0.000000166 -0.000000418 -0.000000448 36 1 -0.000000364 -0.000001300 -0.000000852 37 1 -0.000000587 -0.000001117 -0.000000543 38 1 -0.000000635 -0.000000946 -0.000000364 39 1 0.000000235 0.000000195 0.000000023 40 1 0.000000291 0.000000019 -0.000000153 41 1 0.000000575 0.000000880 0.000000359 42 1 0.000000735 0.000001036 0.000000388 43 1 0.000000308 0.000000319 0.000000072 44 1 -0.000000494 -0.000000214 0.000000153 45 1 -0.000000517 -0.000000262 0.000000130 46 1 0.000000872 0.000000088 -0.000000478 47 1 0.000000870 -0.000000349 -0.000000841 48 1 0.000000893 0.000000064 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000023 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 81 DE= 1.23D-11 DEPred=-2.72D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00235 0.00276 0.00317 0.00377 0.00776 Eigenvalues --- 0.00911 0.00992 0.01388 0.01509 0.01652 Eigenvalues --- 0.01805 0.01887 0.02037 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02185 0.02194 Eigenvalues --- 0.02205 0.02213 0.02218 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02288 0.02390 Eigenvalues --- 0.02434 0.02497 0.02629 0.03170 0.04460 Eigenvalues --- 0.04750 0.04891 0.05131 0.05427 0.05567 Eigenvalues --- 0.05620 0.06004 0.06520 0.06867 0.07246 Eigenvalues --- 0.07798 0.08344 0.08957 0.09621 0.12682 Eigenvalues --- 0.14770 0.15255 0.15846 0.15928 0.15933 Eigenvalues --- 0.15984 0.16001 0.16003 0.16008 0.16008 Eigenvalues --- 0.16016 0.16107 0.16124 0.16855 0.18668 Eigenvalues --- 0.19380 0.19684 0.21182 0.21854 0.21952 Eigenvalues --- 0.22228 0.22841 0.22971 0.23549 0.23719 Eigenvalues --- 0.23952 0.24444 0.24588 0.24890 0.24957 Eigenvalues --- 0.25035 0.25150 0.25418 0.25863 0.26775 Eigenvalues --- 0.28157 0.29279 0.30416 0.30610 0.31456 Eigenvalues --- 0.33142 0.33926 0.33944 0.34454 0.34519 Eigenvalues --- 0.34606 0.34711 0.34812 0.35161 0.35338 Eigenvalues --- 0.35420 0.35472 0.35487 0.35503 0.35537 Eigenvalues --- 0.35770 0.35963 0.36106 0.36249 0.36814 Eigenvalues --- 0.39252 0.39778 0.41375 0.42276 0.42393 Eigenvalues --- 0.43099 0.44445 0.45350 0.45614 0.46781 Eigenvalues --- 0.47000 0.47179 0.47414 0.47904 0.48113 Eigenvalues --- 0.48172 0.48989 0.50208 0.50716 0.51902 Eigenvalues --- 0.52796 0.53842 0.54519 0.56239 0.59506 Eigenvalues --- 0.63541 0.66747 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.56776937D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34968444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 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-0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.165773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961943 7.973213 6.686266 2 9 0 -2.017048 10.803553 2.800266 3 9 0 2.367693 9.393054 -0.053796 4 8 0 1.083269 8.432204 4.456985 5 7 0 1.115164 11.191259 5.098501 6 7 0 2.098573 10.919100 5.979699 7 7 0 2.727736 12.578509 4.577372 8 7 0 -0.485000 7.382051 6.489157 9 7 0 3.758840 4.215537 11.981487 10 6 0 3.039439 11.775710 5.626262 11 6 0 1.508586 12.177263 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056898 9.194240 4.173445 14 6 0 -1.349250 8.335510 4.372090 15 6 0 -1.352990 7.109444 3.452107 16 6 0 -1.469533 7.890080 5.802521 17 6 0 -2.182031 7.279775 8.045880 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977914 4.697864 11.268853 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112205 6.373167 10.060946 22 6 0 0.817167 5.799537 10.912017 23 6 0 2.015255 5.289611 10.393450 24 6 0 2.267992 5.364634 9.017972 25 6 0 1.329333 5.937582 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174579 9.305669 1.964309 28 6 0 1.282527 9.740938 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984004 11.826411 6.150776 33 1 0 0.881802 12.566898 3.480853 34 1 0 0.929528 8.011447 5.323503 35 1 0 -2.212376 8.964069 4.134454 36 1 0 -2.732085 7.071796 8.952313 37 1 0 -1.024501 6.785561 10.479752 38 1 0 0.627240 5.750570 11.978827 39 1 0 3.196406 4.971407 8.617806 40 1 0 1.520065 5.990546 7.108870 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430109 10.843373 -0.980661 43 1 0 -1.602561 11.481859 0.373420 44 1 0 -0.937603 11.088645 4.821838 45 1 0 -0.264823 10.108356 6.138166 46 1 0 -0.464699 6.500483 3.634453 47 1 0 -2.240769 6.497979 3.633344 48 1 0 -1.355293 7.415903 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899454 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904223 5.598976 2.832833 0.000000 6 N 5.897992 5.201969 6.229309 3.087742 1.348211 7 N 7.617653 5.368571 5.632448 4.462130 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359417 9 N 9.344967 12.690849 13.175356 9.030896 10.150134 10 C 7.183257 5.873619 6.196075 4.046337 2.079170 11 C 6.594917 4.059604 5.214806 3.773716 1.345978 12 C 4.082262 3.014365 5.819784 2.420188 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714110 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713962 6.321447 9.527365 4.987028 5.904087 18 C 2.541438 6.340807 8.784345 4.085921 5.319630 19 C 8.185958 11.573506 12.272716 7.996032 9.149167 20 C 3.980823 7.627108 9.487872 4.765584 6.028476 21 C 4.697831 8.716319 10.843321 6.088774 7.024693 22 C 6.071533 9.943513 11.643305 6.976331 7.934510 23 C 6.761466 10.213690 11.229755 6.781306 7.979730 24 C 6.292357 9.306088 9.926484 5.622825 7.116237 25 C 4.977432 7.985141 8.984971 4.484025 6.091891 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417409 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158381 30 C 6.911242 2.342795 3.606130 4.791650 4.725789 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961160 6.948725 6.857871 4.775335 3.121048 33 H 6.793452 3.460623 4.977439 4.253130 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193163 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051084 6.828116 37 H 4.422073 8.723755 11.369328 6.589981 7.276414 38 H 6.770050 10.806057 12.691764 7.998577 8.785104 39 H 7.118072 9.748733 9.769054 5.809897 7.443362 40 H 4.919142 7.364800 7.974918 3.631113 5.590434 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861467 4.503951 2.591667 5.984007 6.127523 43 H 7.349187 2.553719 4.506499 5.761040 5.458650 44 H 4.156917 2.309378 6.129585 3.357636 2.073868 45 H 3.483347 3.833428 6.766254 2.730056 2.039105 46 H 4.209362 4.649953 5.476549 2.608507 5.161665 47 H 3.466517 4.391132 6.573765 3.933045 5.952802 48 H 4.608323 3.474444 4.879195 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409661 6.401544 0.000000 9 N 9.149629 11.217103 7.629067 0.000000 10 C 1.320579 1.357135 5.698289 9.902659 0.000000 11 C 2.202393 1.319529 5.646984 11.309444 2.083590 12 C 2.426119 3.598539 3.370295 10.045096 3.464986 13 C 3.299052 4.401206 2.971502 10.015631 4.285087 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728480 6.915867 3.170394 10.356439 6.767157 16 C 4.683774 6.410884 1.303407 8.889194 5.954832 17 C 5.986432 8.013298 2.305159 7.757094 7.302858 18 C 5.199802 7.333556 1.377326 6.859996 6.501435 19 C 8.212927 10.341328 6.483990 1.162038 9.051990 20 C 5.586522 7.825197 2.460862 5.391117 6.800067 21 C 6.496893 8.754491 3.730214 4.829993 7.667252 22 C 7.223551 9.472722 4.874595 3.508028 8.282050 23 C 7.153970 9.352135 5.086559 2.591445 8.114464 24 C 6.333396 8.483530 4.247804 3.510765 7.293883 25 C 5.497827 7.681117 2.867050 4.833027 6.595733 26 C 4.046119 4.374284 4.428894 11.355118 4.672004 27 C 4.424961 4.466752 5.189294 11.529602 4.794654 28 C 5.516524 5.054138 6.538652 12.845466 5.653707 29 C 6.208643 5.531380 7.209827 13.931135 6.335995 30 C 5.945515 5.452608 6.688143 13.797034 6.243166 31 C 4.932876 4.895901 5.361837 12.574548 5.461983 32 H 2.099364 2.149293 6.311801 9.590270 1.081614 33 H 3.231099 2.147082 6.148225 12.259011 3.143907 34 H 3.201828 4.964707 1.937983 8.169620 4.325860 35 H 5.080488 6.137187 3.321331 10.944401 6.141041 36 H 6.853717 8.903575 3.348550 7.711434 8.154748 37 H 6.862231 9.081609 4.070836 5.633878 8.060618 38 H 8.054071 10.286611 5.833976 3.487586 9.081635 39 H 6.598477 8.626283 4.888261 3.493139 7.434549 40 H 5.089238 7.160182 2.518058 5.648465 6.162366 41 H 4.207367 4.510723 4.934047 10.724505 4.581880 42 H 7.157940 6.259514 8.283499 14.934053 7.164446 43 H 6.741323 6.134111 7.447121 14.706844 7.016185 44 H 3.253883 3.964110 4.089455 10.979835 4.115340 45 H 2.503609 4.182481 2.757609 9.222775 3.736344 46 H 5.620917 6.929872 2.987794 9.629757 6.638848 47 H 6.624317 7.908861 3.466984 10.530733 7.727015 48 H 6.082185 6.931860 4.177758 11.319912 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479399 17 C 7.201067 4.781587 4.814262 3.912139 4.671089 18 C 6.654104 4.379649 4.269153 3.668531 4.344412 19 C 10.347442 8.967280 8.931534 8.917520 9.256023 20 C 7.363538 5.360687 5.283152 4.931260 5.474569 21 C 8.356875 6.405026 6.528719 6.143627 6.764496 22 C 9.233411 7.485456 7.595812 7.341333 7.878813 23 C 9.229313 7.676558 7.630754 7.540170 7.927112 24 C 8.337977 6.830269 6.598518 6.595056 6.865474 25 C 7.362450 5.630396 5.342190 5.233176 5.556327 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698470 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098814 30 C 4.377418 4.391278 3.848008 4.420006 4.640090 31 C 3.687251 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212202 6.617681 7.616829 33 H 1.081243 2.861084 3.568705 4.865854 5.897365 34 H 4.335549 2.645419 1.922152 2.490588 3.086360 35 H 4.918214 2.741261 2.168083 1.093866 2.154941 36 H 8.121779 5.739933 5.873582 4.948500 5.670590 37 H 8.604355 6.557594 6.819640 6.309623 7.042769 38 H 10.074172 8.348321 8.558673 8.273505 8.858488 39 H 8.582970 7.287380 6.940364 7.071512 7.207819 40 H 6.806528 5.139103 4.622466 4.606712 4.783126 41 H 3.970089 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035310 5.072337 4.697070 5.094412 5.353374 44 H 2.733550 1.091619 2.187424 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170430 46 H 6.043587 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871047 7.235785 6.555914 10.538427 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982841 8.551299 12.920849 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093681 31 C 4.524967 6.847024 6.606917 11.493040 7.764079 32 H 6.734764 7.891977 7.003013 8.833069 7.088836 33 H 5.726390 7.627595 7.211633 11.268022 8.068064 34 H 2.449425 4.198628 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181866 5.880752 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776354 6.912615 42 H 7.638203 10.049922 9.628217 13.939483 10.620299 43 H 6.511045 8.766980 8.659812 13.627685 9.867903 44 H 3.387552 5.143009 5.010741 9.886221 6.130927 45 H 2.546514 3.913557 3.528520 8.130972 4.476558 46 H 2.764270 4.797625 4.187031 8.566509 5.081470 47 H 2.690368 4.481643 4.391714 9.422105 5.575192 48 H 3.434142 5.704554 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080043 9.037087 7.928985 6.716768 27 C 8.706946 9.616767 9.374747 8.153618 7.066770 28 C 10.089808 11.000317 10.734779 9.492245 8.429270 29 C 10.846833 11.857039 11.718217 10.530619 9.386352 30 C 10.325530 11.435308 11.459014 10.365938 9.133235 31 C 8.970763 10.103969 10.188218 9.146924 7.882903 32 H 7.861693 8.307917 8.037786 7.274618 6.769240 33 H 9.091093 10.051047 10.100872 9.189876 8.135236 34 H 5.119818 6.011378 5.855900 4.737743 3.548401 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683346 7.410354 6.424808 42 H 11.924509 12.923850 12.756463 11.548465 10.425902 43 H 11.052966 12.214987 12.322074 11.275189 10.009889 44 H 7.096849 8.254948 8.566856 7.787663 6.550984 45 H 5.418775 6.521217 6.821033 6.100109 4.907638 46 H 6.437411 7.422765 7.300713 6.143291 4.914361 47 H 6.772033 7.925773 8.079166 7.113903 5.803902 48 H 7.827755 8.929295 8.928937 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636800 6.471258 7.242260 7.251096 33 H 3.123111 3.608495 4.018168 4.037136 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203766 37 H 8.338171 9.148753 10.518063 11.160998 10.515349 38 H 10.058890 10.640907 12.026470 12.853650 12.385876 39 H 8.153820 8.194062 9.479238 10.610490 10.587448 40 H 5.895937 6.129920 7.470299 8.476718 8.315541 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320661 3.653175 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962567 5.409026 48 H 2.663568 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956627 4.914241 0.000000 35 H 2.824332 7.117140 4.793903 3.491831 0.000000 36 H 7.844001 8.692573 8.555302 5.240097 5.202169 37 H 9.137854 8.320776 9.275906 5.648711 6.813204 38 H 11.038832 9.063657 10.896912 7.035360 8.940033 39 H 9.445057 7.327866 9.457122 5.023248 8.080639 40 H 7.124044 6.406735 7.537791 2.760492 5.623176 41 H 3.368442 5.282084 4.153979 3.166231 4.518356 42 H 3.389593 8.028320 4.804130 6.929047 6.056311 43 H 2.135144 8.044020 4.123773 6.554277 4.566893 44 H 2.794776 5.150980 2.700686 3.634143 2.571258 45 H 4.099361 4.583056 3.797432 2.546994 3.019473 46 H 4.247888 7.381622 6.215950 2.660783 3.061639 47 H 4.429022 8.571899 6.826820 3.898462 2.516648 48 H 3.068109 7.874328 5.718277 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298455 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814381 10.102516 7.348778 5.443111 42 H 11.085497 12.244296 13.925653 11.587189 9.496233 43 H 9.711946 11.159180 13.134122 11.549284 9.234262 44 H 6.034573 7.108873 9.064562 8.301808 6.104201 45 H 4.819491 5.519732 7.341620 6.672103 4.591781 46 H 5.809223 6.874064 8.448862 6.369896 4.033720 47 H 5.372345 6.959548 8.856138 7.532474 5.145935 48 H 6.701115 8.107870 9.919503 8.081766 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514997 0.000000 45 H 4.563337 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400051 6.061615 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917822 4.818020 48 H 3.550420 5.136699 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151286872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3101 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 754. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000071 -0.000000997 -0.000000737 2 9 -0.000000025 -0.000000158 -0.000000111 3 9 0.000000870 0.000001377 0.000000569 4 8 0.000000222 0.000000400 0.000000116 5 7 -0.000000592 0.000000170 0.000000742 6 7 -0.000000753 0.000000421 0.000000665 7 7 -0.000000739 0.000000772 0.000001160 8 7 0.000000095 -0.000000364 -0.000000323 9 7 -0.000000298 -0.000000154 -0.000000011 10 6 -0.000000893 0.000000605 0.000001058 11 6 -0.000000590 0.000000423 0.000000746 12 6 -0.000000384 0.000000032 0.000000231 13 6 0.000000159 0.000000020 0.000000010 14 6 0.000000264 -0.000000264 -0.000000380 15 6 0.000000750 -0.000000086 -0.000000574 16 6 0.000000020 -0.000000504 -0.000000430 17 6 -0.000000216 -0.000001075 -0.000000691 18 6 -0.000000088 -0.000000617 -0.000000525 19 6 -0.000000088 -0.000000360 0.000000068 20 6 -0.000000142 -0.000000557 -0.000000399 21 6 -0.000000403 -0.000000853 -0.000000419 22 6 -0.000000584 -0.000000686 -0.000000304 23 6 -0.000000218 -0.000000343 -0.000000222 24 6 0.000000095 -0.000000073 -0.000000177 25 6 0.000000027 -0.000000128 -0.000000222 26 6 0.000000256 0.000000362 0.000000113 27 6 0.000000506 0.000000756 0.000000302 28 6 0.000000748 0.000000964 0.000000340 29 6 0.000000593 0.000000849 0.000000321 30 6 0.000000350 0.000000463 0.000000147 31 6 0.000000222 0.000000203 0.000000041 32 1 -0.000000970 0.000000796 0.000001249 33 1 -0.000000625 0.000000461 0.000000700 34 1 0.000000131 0.000000153 0.000000065 35 1 0.000000171 -0.000000405 -0.000000447 36 1 -0.000000379 -0.000001295 -0.000000867 37 1 -0.000000591 -0.000001157 -0.000000545 38 1 -0.000000640 -0.000000978 -0.000000358 39 1 0.000000268 0.000000219 0.000000024 40 1 0.000000318 0.000000038 -0.000000145 41 1 0.000000568 0.000000877 0.000000363 42 1 0.000000739 0.000001040 0.000000373 43 1 0.000000307 0.000000326 0.000000062 44 1 -0.000000520 -0.000000207 0.000000169 45 1 -0.000000505 -0.000000277 0.000000094 46 1 0.000000874 0.000000095 -0.000000476 47 1 0.000000873 -0.000000352 -0.000000843 48 1 0.000000889 0.000000066 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000038 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 82 DE= 8.19D-12 DEPred=-3.17D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00225 0.00268 0.00314 0.00368 0.00773 Eigenvalues --- 0.00919 0.01006 0.01358 0.01534 0.01651 Eigenvalues --- 0.01805 0.01887 0.02036 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02271 0.02287 0.02390 Eigenvalues --- 0.02424 0.02494 0.02622 0.03161 0.04406 Eigenvalues --- 0.04735 0.04867 0.05164 0.05442 0.05573 Eigenvalues --- 0.05621 0.06041 0.06522 0.06881 0.07373 Eigenvalues --- 0.07866 0.08349 0.08950 0.09620 0.12696 Eigenvalues --- 0.14889 0.15318 0.15828 0.15919 0.15935 Eigenvalues --- 0.15989 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16017 0.16110 0.16124 0.16833 0.18823 Eigenvalues --- 0.19360 0.19802 0.21122 0.21725 0.21951 Eigenvalues --- 0.22260 0.22912 0.22960 0.23525 0.23732 Eigenvalues --- 0.23951 0.24419 0.24632 0.24905 0.24954 Eigenvalues --- 0.25036 0.25142 0.25434 0.25861 0.26723 Eigenvalues --- 0.28144 0.29294 0.30429 0.30650 0.31574 Eigenvalues --- 0.33170 0.33810 0.33869 0.34459 0.34518 Eigenvalues --- 0.34594 0.34705 0.34810 0.35198 0.35337 Eigenvalues --- 0.35420 0.35472 0.35484 0.35504 0.35534 Eigenvalues --- 0.35780 0.35964 0.36114 0.36214 0.36778 Eigenvalues --- 0.39199 0.39779 0.41427 0.42333 0.42402 Eigenvalues --- 0.43092 0.44423 0.45099 0.45618 0.46778 Eigenvalues --- 0.47003 0.47148 0.47621 0.47961 0.48172 Eigenvalues --- 0.48195 0.49043 0.50113 0.51072 0.51943 Eigenvalues --- 0.52753 0.53847 0.54554 0.56333 0.59520 Eigenvalues --- 0.63595 0.66677 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.50954082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24642061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11070 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10748 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 -0.00000 -0.00000 0.04510 D14 -1.58239 -0.00000 0.00000 -0.00003 -0.00003 -1.58242 D15 2.55481 -0.00000 0.00000 -0.00003 -0.00003 2.55478 D16 0.51290 -0.00000 0.00000 -0.00003 -0.00003 0.51287 D17 1.51315 -0.00000 0.00000 -0.00002 -0.00002 1.51313 D18 -0.63283 -0.00000 0.00000 -0.00003 -0.00003 -0.63286 D19 -2.67474 -0.00000 0.00000 -0.00003 -0.00003 -2.67477 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 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0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.074731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973199 6.686264 2 9 0 -2.017047 10.803565 2.800270 3 9 0 2.367672 9.393030 -0.053809 4 8 0 1.083264 8.432206 4.456984 5 7 0 1.115180 11.191251 5.098502 6 7 0 2.098567 10.919099 5.979725 7 7 0 2.727781 12.578468 4.577374 8 7 0 -0.485001 7.382065 6.489162 9 7 0 3.758854 4.215566 11.981489 10 6 0 3.039451 11.775689 5.626289 11 6 0 1.508632 12.177232 4.271038 12 6 0 -0.112509 10.433359 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335523 4.372094 15 6 0 -1.353009 7.109459 3.452108 16 6 0 -1.469538 7.890088 5.802525 17 6 0 -2.182039 7.279756 8.045875 18 6 0 -0.861748 7.036276 7.768036 19 6 0 2.977925 4.697888 11.268854 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112231 6.373115 10.060939 22 6 0 0.817144 5.799491 10.912010 23 6 0 2.015262 5.289627 10.393450 24 6 0 2.268025 5.364704 9.017980 25 6 0 1.329361 5.937646 8.174895 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174567 9.305659 1.964301 28 6 0 1.282512 9.740923 0.652585 29 6 0 0.310015 10.521382 0.047561 30 6 0 -0.809296 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104076 32 1 0 3.984006 11.826389 6.150822 33 1 0 0.881870 12.566855 3.480817 34 1 0 0.929521 8.011451 5.323502 35 1 0 -2.212379 8.964088 4.134463 36 1 0 -2.732097 7.071768 8.952304 37 1 0 -1.024551 6.785459 10.479741 38 1 0 0.627197 5.750481 11.978814 39 1 0 3.196461 4.971526 8.617820 40 1 0 1.520114 5.990650 7.108884 41 1 0 1.954783 8.699929 2.408049 42 1 0 0.430092 10.843360 -0.980669 43 1 0 -1.602566 11.481863 0.373420 44 1 0 -0.937590 11.088662 4.821832 45 1 0 -0.264822 10.108366 6.138162 46 1 0 -0.464719 6.500494 3.634446 47 1 0 -2.240789 6.497996 3.633352 48 1 0 -1.355320 7.415919 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899466 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240280 4.787499 0.000000 5 N 5.431377 3.904231 5.598986 2.832825 0.000000 6 N 5.897997 5.201977 6.229354 3.087753 1.348210 7 N 7.617675 5.368591 5.632456 4.462110 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359405 9 N 9.344968 12.690845 13.175353 9.030892 10.150109 10 C 7.183266 5.873634 6.196118 4.046335 2.079169 11 C 6.594947 4.059622 5.214790 3.773689 1.345978 12 C 4.082286 3.014363 5.819787 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714096 3.809496 5.599073 2.948705 5.046147 16 C 1.736433 4.219200 7.160982 2.936182 4.251364 17 C 1.713962 6.321457 9.527365 4.987031 5.904105 18 C 2.541438 6.340810 8.784344 4.085921 5.319631 19 C 8.185959 11.573503 12.272713 7.996027 9.149144 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697829 8.716336 10.843336 6.088790 7.024725 22 C 6.071531 9.943527 11.643318 6.976343 7.934531 23 C 6.761467 10.213688 11.229753 6.781302 7.979712 24 C 6.292359 9.306071 9.926465 5.622802 7.116179 25 C 4.977435 7.985124 8.984951 4.484000 6.091834 26 C 5.256067 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623392 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679490 29 C 7.827604 3.615557 2.348916 4.940201 5.158393 30 C 6.911248 2.342795 3.606130 4.791651 4.725801 31 C 5.591029 1.354064 4.064782 3.681010 3.695390 32 H 7.961161 6.948741 6.857931 4.775340 3.121048 33 H 6.793492 3.460643 4.977384 4.253091 2.136264 34 H 4.123365 4.779630 5.735200 0.975461 3.193152 35 H 2.838205 2.280768 6.221132 3.353831 4.118529 36 H 2.449560 7.230846 10.606883 6.051088 6.828139 37 H 4.422070 8.723789 11.369357 6.590012 7.276482 38 H 6.770047 10.806079 12.691787 7.998598 8.785147 39 H 7.118075 9.748704 9.769019 5.809859 7.443273 40 H 4.919148 7.364768 7.974880 3.631061 5.590336 41 H 6.557861 4.511602 2.590678 2.242623 3.761669 42 H 8.861470 4.503951 2.591667 5.984009 6.127535 43 H 7.349194 2.553720 4.506499 5.761040 5.458663 44 H 4.156953 2.309376 6.129584 3.357636 2.073870 45 H 3.483369 3.833421 6.766258 2.730056 2.039103 46 H 4.209349 4.649945 5.476534 2.608511 5.161661 47 H 3.466493 4.391128 6.573758 3.933048 5.952801 48 H 4.608309 3.474434 4.879191 3.346279 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409644 6.401524 0.000000 9 N 9.149594 11.217048 7.629068 0.000000 10 C 1.320579 1.357134 5.698267 9.902605 0.000000 11 C 2.202393 1.319529 5.646970 11.309407 2.083590 12 C 2.426118 3.598540 3.370294 10.045090 3.464985 13 C 3.299062 4.401202 2.971500 10.015627 4.285092 14 C 4.598568 5.887865 2.477497 10.048369 5.715637 15 C 5.728489 6.915861 3.170402 10.356452 6.767162 16 C 4.683768 6.410881 1.303407 8.889195 5.954825 17 C 5.986433 8.013313 2.305159 7.757095 7.302861 18 C 5.199791 7.333548 1.377326 6.859997 6.501420 19 C 8.212894 10.341278 6.483990 1.162038 9.051939 20 C 5.586504 7.825176 2.460862 5.391117 6.800041 21 C 6.496914 8.754516 3.730218 4.829992 7.667270 22 C 7.223563 9.472733 4.874598 3.508028 8.282055 23 C 7.153940 9.352092 5.086559 2.591445 8.114419 24 C 6.333325 8.483439 4.247801 3.510766 7.293792 25 C 5.497756 7.681032 2.867046 4.833027 6.595646 26 C 4.046143 4.374291 4.428893 11.355115 4.672025 27 C 4.424997 4.466755 5.189292 11.529599 4.794684 28 C 5.516563 5.054151 6.538650 12.845463 5.653746 29 C 6.208677 5.531402 7.209825 13.931132 6.336033 30 C 5.945542 5.452633 6.688142 13.797031 6.243198 31 C 4.932897 4.895920 5.361835 12.574544 5.462008 32 H 2.099364 2.149293 6.311776 9.590204 1.081614 33 H 3.231098 2.147082 6.148213 12.258976 3.143907 34 H 3.201829 4.964684 1.937979 8.169618 4.325849 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853721 8.903596 3.348551 7.711439 8.154754 37 H 6.862287 9.081678 4.070844 5.633876 8.060677 38 H 8.054105 10.286650 5.833981 3.487585 9.081667 39 H 6.598374 8.626148 4.888256 3.493141 7.434417 40 H 5.089127 7.160052 2.518050 5.648465 6.162236 41 H 4.207405 4.510716 4.934044 10.724502 4.581907 42 H 7.157976 6.259538 8.283497 14.934050 7.164488 43 H 6.741346 6.134141 7.447120 14.706841 7.016216 44 H 3.253877 3.964118 4.089460 10.979833 4.115339 45 H 2.503597 4.182480 2.757607 9.222772 3.736336 46 H 5.620929 6.929858 2.987805 9.629776 6.638850 47 H 6.624321 7.908856 3.466990 10.530745 7.727016 48 H 6.082202 6.931860 4.177766 11.319928 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965331 2.519974 1.503001 2.479399 17 C 7.201091 4.781611 4.814270 3.912139 4.671080 18 C 6.654105 4.379659 4.269156 3.668531 4.344413 19 C 10.347407 8.967275 8.931530 8.917521 9.256036 20 C 7.363527 5.360692 5.283153 4.931261 5.474575 21 C 8.356908 6.405061 6.528738 6.143633 6.764494 22 C 9.233431 7.485483 7.595826 7.341338 7.878815 23 C 9.229285 7.676556 7.630752 7.540172 7.927123 24 C 8.337905 6.830239 6.598498 6.595054 6.865492 25 C 7.362382 5.630363 5.342168 5.233173 5.556345 26 C 3.298430 2.513576 1.523528 2.534454 2.996348 27 C 3.698454 3.578586 2.531648 3.620541 3.664084 28 C 4.368058 4.719049 3.806486 4.768239 4.659174 29 C 4.692151 5.078044 4.349579 5.121792 5.098804 30 C 4.377428 4.391278 3.848008 4.420004 4.640081 31 C 3.687260 3.108496 2.562035 3.122624 3.617294 32 H 3.127963 4.450960 5.212210 6.617681 7.616838 33 H 1.081243 2.861086 3.568687 4.865848 5.897345 34 H 4.335525 2.645418 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154942 36 H 8.121810 5.739959 5.873592 4.948499 5.670578 37 H 8.604430 6.557657 6.819675 6.309633 7.042761 38 H 10.074218 8.348364 8.558697 8.273512 8.858485 39 H 8.582859 7.287328 6.940331 7.071507 7.207844 40 H 6.806415 5.139041 4.622423 4.606705 4.783156 41 H 3.970064 3.816288 2.721735 3.860951 3.815907 42 H 5.524752 6.125768 5.433381 6.173119 6.063908 43 H 5.035327 5.072336 4.697070 5.094411 5.353365 44 H 2.733562 1.091619 2.187427 2.819842 4.228803 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861839 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299054 6.765071 27 C 4.871047 7.235788 6.555914 10.538424 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573441 8.982844 8.551299 12.920846 9.549411 30 C 5.867104 8.209155 7.960239 12.736001 9.093681 31 C 4.524968 6.847031 6.606920 11.493037 7.764080 32 H 6.734754 7.891971 7.002991 8.833005 7.088801 33 H 5.726395 7.627628 7.211640 11.267991 8.068059 34 H 2.449424 4.198630 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826444 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775243 4.030593 2.683483 4.593670 2.150349 41 H 4.889200 7.135493 6.279334 9.776350 6.912614 42 H 7.638202 10.049925 9.628217 13.939480 10.620299 43 H 6.511046 8.766987 8.659815 13.627682 9.867904 44 H 3.387566 5.143041 5.010758 9.886220 6.130938 45 H 2.546517 3.913582 3.528532 8.130971 4.476566 46 H 2.764272 4.797618 4.187034 8.566526 5.081479 47 H 2.690364 4.481625 4.391709 9.422116 5.575194 48 H 3.434142 5.704546 5.400858 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385693 0.000000 26 C 8.037226 9.080057 9.037085 7.928966 6.716748 27 C 8.706963 9.616780 9.374745 8.153598 7.066750 28 C 10.089825 11.000330 10.734776 9.492226 8.429250 29 C 10.846849 11.857052 11.718214 10.530600 9.386333 30 C 10.325547 11.435321 11.459012 10.365920 9.133217 31 C 8.970780 10.103982 10.188216 9.146906 7.882885 32 H 7.861702 8.307913 8.037730 7.274514 6.769144 33 H 9.091131 10.051072 10.100848 9.189808 8.135173 34 H 5.119834 6.011391 5.855897 4.737724 3.548377 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261557 9.056717 8.683343 7.410333 6.424786 42 H 11.924525 12.923863 12.756461 11.548447 10.425884 43 H 11.052983 12.215000 12.322073 11.275173 10.009873 44 H 7.096889 8.254980 8.566859 7.787638 6.550959 45 H 5.418815 6.521248 6.821034 6.100081 4.907607 46 H 6.437412 7.422770 7.300729 6.143317 4.914387 47 H 6.772018 7.925764 8.079175 7.113928 5.803928 48 H 7.827756 8.929299 8.928949 7.816105 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647215 5.636841 6.471309 7.242309 7.251135 33 H 3.123083 3.608447 4.018122 4.037106 3.598046 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048803 4.095581 36 H 7.295110 8.311707 9.598271 10.022411 9.203773 37 H 8.338204 9.148784 10.518094 11.161029 10.515382 38 H 10.058913 10.640930 12.026493 12.853673 12.385899 39 H 8.153787 8.194027 9.479205 10.610457 10.587417 40 H 5.895898 6.129879 7.470261 8.476683 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730380 3.975650 4.912013 4.967091 4.035604 45 H 3.459160 4.487460 5.711464 6.131594 5.426065 46 H 3.320651 3.653162 4.737583 5.443666 5.226033 47 H 4.006112 4.725818 5.640496 5.962560 5.409020 48 H 2.663564 3.188115 3.927905 4.238661 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504176 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433067 4.956620 4.914210 0.000000 35 H 2.824330 7.117138 4.793909 3.491829 0.000000 36 H 7.844009 8.692569 8.555344 5.240101 5.202170 37 H 9.137887 8.320827 9.275986 5.648739 6.813215 38 H 11.038855 9.063682 10.896962 7.035379 8.940039 39 H 9.445026 7.327718 9.457016 5.023215 8.080631 40 H 7.124009 6.406597 7.537685 2.760439 5.623168 41 H 3.368442 5.282124 4.153924 3.166233 4.518354 42 H 3.389593 8.028375 4.804101 6.929048 6.056310 43 H 2.135144 8.044057 4.123778 6.554276 4.566893 44 H 2.794774 5.150977 2.700706 3.634144 2.571260 45 H 4.099358 4.583046 3.797441 2.546994 3.019463 46 H 4.247877 7.381629 6.215918 2.660791 3.061638 47 H 4.429017 8.571902 6.826808 3.898464 2.516650 48 H 3.068100 7.874348 5.718254 3.755444 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308841 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298468 4.957222 4.301648 0.000000 40 H 4.759024 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814410 10.102538 7.348742 5.443067 42 H 11.085499 12.244326 13.925676 11.587157 9.496199 43 H 9.711953 11.159213 13.134145 11.549254 9.234231 44 H 6.034608 7.108942 9.064608 8.301762 6.104149 45 H 4.819519 5.519801 7.341667 6.672054 4.591718 46 H 5.809214 6.874058 8.448862 6.369929 4.033760 47 H 5.372323 6.959519 8.856120 7.532511 5.145981 48 H 6.701103 8.107866 9.919504 8.081791 5.695878 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966552 4.514994 0.000000 45 H 4.563341 7.190332 6.075221 1.773788 0.000000 46 H 3.492213 6.400036 6.061602 4.762854 4.396054 47 H 4.894150 6.877861 5.989442 4.917827 4.818017 48 H 3.550421 5.136689 4.551155 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151071647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000024 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000473 -0.000001085 -0.000000700 2 9 0.000000004 -0.000000175 -0.000000240 3 9 0.000001132 0.000001302 0.000000392 4 8 0.000000644 0.000000258 -0.000000439 5 7 -0.000001026 0.000000672 0.000000182 6 7 -0.000000371 0.000000332 0.000000853 7 7 -0.000000666 0.000000693 0.000001164 8 7 -0.000000348 -0.000000192 -0.000000683 9 7 -0.000000327 -0.000000139 -0.000000069 10 6 -0.000000638 0.000000687 0.000001090 11 6 -0.000001045 0.000000051 0.000001107 12 6 -0.000000156 -0.000000609 -0.000000054 13 6 -0.000000448 0.000000985 0.000000043 14 6 0.000000303 -0.000000372 -0.000000536 15 6 0.000000785 -0.000000187 -0.000000386 16 6 0.000000747 -0.000000593 -0.000000361 17 6 -0.000000213 -0.000000747 -0.000000946 18 6 -0.000000076 -0.000000931 -0.000000104 19 6 -0.000000099 -0.000000358 0.000000093 20 6 -0.000000111 -0.000000564 -0.000000242 21 6 -0.000000452 -0.000000772 -0.000000814 22 6 -0.000000076 -0.000000882 -0.000000404 23 6 -0.000000447 -0.000000257 -0.000000037 24 6 -0.000000089 -0.000000042 -0.000000149 25 6 0.000000081 -0.000000205 -0.000000144 26 6 0.000000522 0.000000149 0.000000191 27 6 0.000000531 0.000000732 0.000000389 28 6 0.000000222 0.000001179 0.000000649 29 6 0.000000837 0.000000739 0.000000170 30 6 0.000000358 0.000000419 0.000000219 31 6 0.000000036 0.000000472 0.000000069 32 1 -0.000000914 0.000000812 0.000001268 33 1 -0.000000598 0.000000511 0.000000775 34 1 0.000000073 -0.000000044 0.000000546 35 1 0.000000091 -0.000000431 -0.000000413 36 1 -0.000000234 -0.000001336 -0.000000812 37 1 -0.000000582 -0.000001079 -0.000000541 38 1 -0.000000592 -0.000000945 -0.000000374 39 1 0.000000228 0.000000186 0.000000088 40 1 0.000000234 0.000000041 -0.000000162 41 1 0.000000618 0.000000878 0.000000341 42 1 0.000000731 0.000001019 0.000000429 43 1 0.000000282 0.000000318 0.000000104 44 1 -0.000000495 -0.000000197 0.000000040 45 1 -0.000000592 -0.000000145 0.000000272 46 1 0.000000852 0.000000108 -0.000000535 47 1 0.000000833 -0.000000352 -0.000000852 48 1 0.000000923 0.000000095 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000111 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 83 DE= 2.00D-11 DEPred=-2.07D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00239 0.00245 0.00317 0.00371 0.00776 Eigenvalues --- 0.00913 0.00993 0.01390 0.01504 0.01653 Eigenvalues --- 0.01805 0.01887 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02263 0.02272 0.02290 0.02390 Eigenvalues --- 0.02441 0.02497 0.02623 0.03170 0.04476 Eigenvalues --- 0.04753 0.04908 0.05150 0.05431 0.05571 Eigenvalues --- 0.05619 0.06022 0.06518 0.06871 0.07229 Eigenvalues --- 0.07814 0.08350 0.08957 0.09628 0.12677 Eigenvalues --- 0.14905 0.15280 0.15862 0.15919 0.15935 Eigenvalues --- 0.15985 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16018 0.16110 0.16126 0.16857 0.18758 Eigenvalues --- 0.19380 0.19669 0.21203 0.21916 0.22006 Eigenvalues --- 0.22252 0.22909 0.22969 0.23551 0.23727 Eigenvalues --- 0.23951 0.24412 0.24612 0.24898 0.24957 Eigenvalues --- 0.25042 0.25158 0.25426 0.25862 0.26791 Eigenvalues --- 0.28179 0.29288 0.30407 0.30613 0.31494 Eigenvalues --- 0.33135 0.33925 0.33945 0.34455 0.34520 Eigenvalues --- 0.34605 0.34709 0.34810 0.35169 0.35338 Eigenvalues --- 0.35420 0.35472 0.35486 0.35503 0.35538 Eigenvalues --- 0.35779 0.35964 0.36112 0.36244 0.36840 Eigenvalues --- 0.39233 0.39802 0.41434 0.42386 0.42439 Eigenvalues --- 0.43155 0.44440 0.45400 0.45621 0.46779 Eigenvalues --- 0.46991 0.47144 0.47532 0.47915 0.48132 Eigenvalues --- 0.48176 0.49012 0.50158 0.50725 0.51883 Eigenvalues --- 0.52792 0.53862 0.54537 0.56316 0.59538 Eigenvalues --- 0.63562 0.66836 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.34213584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39076440D-03 Quartic linear search produced a step of -0.70705. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.075359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367687 9.393045 -0.053799 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115169 11.191257 5.098501 6 7 0 2.098573 10.919097 5.979704 7 7 0 2.727751 12.578494 4.577369 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758846 4.215547 11.981487 10 6 0 3.039445 11.775701 5.626266 11 6 0 1.508600 12.177253 4.271047 12 6 0 -0.112513 10.433354 5.107234 13 6 0 -0.056900 9.194242 4.173446 14 6 0 -1.349253 8.335515 4.372092 15 6 0 -1.352997 7.109449 3.452108 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697873 11.268853 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112216 6.373145 10.060943 22 6 0 0.817157 5.799517 10.912015 23 6 0 2.015257 5.289617 10.393450 24 6 0 2.268005 5.364662 9.017975 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984008 11.826400 6.150783 33 1 0 0.881821 12.566885 3.480842 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732090 7.071788 8.952311 37 1 0 -1.024522 6.785518 10.479748 38 1 0 0.627222 5.750532 11.978822 39 1 0 3.196428 4.971456 8.617812 40 1 0 1.520085 5.990589 7.108876 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 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6.321451 9.527365 4.987029 5.904094 18 C 2.541439 6.340809 8.784344 4.085921 5.319631 19 C 8.185959 11.573505 12.272713 7.996030 9.149160 20 C 3.980823 7.627109 9.487871 4.765583 6.028475 21 C 4.697831 8.716327 10.843326 6.088781 7.024707 22 C 6.071533 9.943520 11.643309 6.976336 7.934520 23 C 6.761467 10.213690 11.229753 6.781304 7.979724 24 C 6.292358 9.306081 9.926474 5.622815 7.116215 25 C 4.977434 7.985135 8.984961 4.484014 6.091869 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158384 30 C 6.911245 2.342795 3.606130 4.791650 4.725792 31 C 5.591024 1.354064 4.064782 3.681010 3.695382 32 H 7.961162 6.948729 6.857882 4.775334 3.121048 33 H 6.793464 3.460628 4.977423 4.253119 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838204 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422072 8.723771 11.369340 6.589994 7.276443 38 H 6.770049 10.806067 12.691772 7.998586 8.785123 39 H 7.118074 9.748722 9.769038 5.809881 7.443327 40 H 4.919145 7.364787 7.974902 3.631091 5.590395 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458653 44 H 4.156929 2.309378 6.129585 3.357636 2.073868 45 H 3.483355 3.833427 6.766255 2.730056 2.039104 46 H 4.209357 4.649952 5.476545 2.608507 5.161663 47 H 3.466510 4.391132 6.573763 3.933045 5.952802 48 H 4.608319 3.474442 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401538 0.000000 9 N 9.149617 11.217085 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902641 0.000000 11 C 2.202393 1.319529 5.646980 11.309432 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299054 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915863 3.170396 10.356443 6.767157 16 C 4.683772 6.410883 1.303407 8.889195 5.954830 17 C 5.986434 8.013304 2.305159 7.757095 7.302861 18 C 5.199800 7.333554 1.377326 6.859996 6.501432 19 C 8.212916 10.341312 6.483990 1.162038 9.051974 20 C 5.586517 7.825192 2.460862 5.391117 6.800060 21 C 6.496906 8.754505 3.730216 4.829993 7.667264 22 C 7.223560 9.472731 4.874597 3.508029 8.282058 23 C 7.153960 9.352122 5.086559 2.591445 8.114450 24 C 6.333368 8.483497 4.247803 3.510765 7.293849 25 C 5.497799 7.681085 2.867048 4.833027 6.595700 26 C 4.046124 4.374284 4.428894 11.355116 4.672008 27 C 4.424968 4.466750 5.189293 11.529599 4.794659 28 C 5.516532 5.054138 6.538651 12.845463 5.653714 29 C 6.208650 5.531383 7.209827 13.931133 6.336002 30 C 5.945521 5.452612 6.688143 13.797033 6.243172 31 C 4.932881 4.895904 5.361837 12.574546 5.461988 32 H 2.099364 2.149293 6.311793 9.590249 1.081614 33 H 3.231099 2.147082 6.148221 12.259000 3.143907 34 H 3.201827 4.964700 1.937981 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853721 8.903583 3.348550 7.711437 8.154752 37 H 6.862259 9.081641 4.070840 5.633877 8.060647 38 H 8.054090 10.286632 5.833978 3.487586 9.081654 39 H 6.598435 8.626231 4.888259 3.493139 7.434497 40 H 5.089192 7.160132 2.518055 5.648465 6.162314 41 H 4.207375 4.510718 4.934046 10.724502 4.581884 42 H 7.157948 6.259517 8.283498 14.934050 7.164454 43 H 6.741329 6.134117 7.447121 14.706843 7.016192 44 H 3.253882 3.964113 4.089456 10.979833 4.115340 45 H 2.503606 4.182481 2.757608 9.222773 3.736342 46 H 5.620919 6.929867 2.987796 9.629762 6.638846 47 H 6.624318 7.908858 3.466986 10.530737 7.727014 48 H 6.082188 6.931857 4.177760 11.319916 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654105 4.379652 4.269154 3.668531 4.344412 19 C 10.347431 8.967277 8.931532 8.917520 9.256027 20 C 7.363535 5.360688 5.283152 4.931260 5.474570 21 C 8.356890 6.405040 6.528727 6.143630 6.764494 22 C 9.233421 7.485467 7.595818 7.341335 7.878813 23 C 9.229304 7.676557 7.630753 7.540171 7.927115 24 C 8.337950 6.830256 6.598510 6.595055 6.865479 25 C 7.362424 5.630381 5.342181 5.233174 5.556333 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719046 3.806486 4.768241 4.659180 29 C 4.692148 5.078043 4.349579 5.121794 5.098812 30 C 4.377419 4.391278 3.848008 4.420006 4.640088 31 C 3.687252 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081243 2.861085 3.568700 4.865852 5.897359 34 H 4.335541 2.645419 1.922151 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154942 36 H 8.121789 5.739941 5.873585 4.948500 5.670586 37 H 8.604387 6.557619 6.819655 6.309628 7.042765 38 H 10.074193 8.348338 8.558683 8.273508 8.858485 39 H 8.582927 7.287358 6.940350 7.071509 7.207827 40 H 6.806484 5.139076 4.622448 4.606708 4.783137 41 H 3.970080 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173121 6.063915 43 H 5.035313 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493039 7.764080 32 H 6.734761 7.891978 7.003008 8.833049 7.088826 33 H 5.726391 7.627605 7.211636 11.268012 8.068063 34 H 2.449424 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766983 8.659814 13.627684 9.867904 44 H 3.387556 5.143019 5.010746 9.886220 6.130930 45 H 2.546515 3.913565 3.528525 8.130971 4.476561 46 H 2.764270 4.797622 4.187031 8.566514 5.081471 47 H 2.690367 4.481637 4.391713 9.422109 5.575193 48 H 3.434141 5.704551 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716759 27 C 8.706953 9.616772 9.374745 8.153609 7.066761 28 C 10.089814 11.000321 10.734777 9.492236 8.429261 29 C 10.846840 11.857044 11.718215 10.530610 9.386344 30 C 10.325537 11.435314 11.459013 10.365930 9.133228 31 C 8.970770 10.103975 10.188217 9.146917 7.882896 32 H 7.861704 8.307923 8.037769 7.274579 6.769204 33 H 9.091109 10.051058 10.100864 9.189851 8.135212 34 H 5.119824 6.011383 5.855898 4.737735 3.548391 35 H 6.800503 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410344 6.424798 42 H 11.924515 12.923855 12.756462 11.548457 10.425894 43 H 11.052973 12.214993 12.322074 11.275182 10.009882 44 H 7.096865 8.254960 8.566856 7.787651 6.550972 45 H 5.418791 6.521229 6.821033 6.100096 4.907624 46 H 6.437410 7.422765 7.300717 6.143299 4.914369 47 H 6.772027 7.925769 8.079169 7.113912 5.803912 48 H 7.827754 8.929295 8.928940 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471267 7.242270 7.251104 33 H 3.123103 3.608481 4.018154 4.037127 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148765 10.518076 11.161011 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385886 39 H 8.153806 8.194046 9.479223 10.610475 10.587434 40 H 5.895921 6.129902 7.470282 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320658 3.653171 4.737594 5.443677 5.226043 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663566 3.188116 3.927908 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914232 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844004 8.692575 8.555315 5.240098 5.202169 37 H 9.137868 8.320805 9.275938 5.648722 6.813210 38 H 11.038842 9.063675 10.896933 7.035368 8.940036 39 H 9.445044 7.327808 9.457082 5.023234 8.080635 40 H 7.124029 6.406680 7.537751 2.760469 5.623172 41 H 3.368442 5.282091 4.153964 3.166231 4.518355 42 H 3.389593 8.028331 4.804121 6.929047 6.056312 43 H 2.135144 8.044028 4.123773 6.554277 4.566894 44 H 2.794776 5.150980 2.700692 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546993 3.019471 46 H 4.247886 7.381621 6.215941 2.660785 3.061638 47 H 4.429021 8.571898 6.826817 3.898462 2.516648 48 H 3.068107 7.874331 5.718270 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814393 10.102524 7.348762 5.443092 42 H 11.085498 12.244309 13.925663 11.587175 9.496219 43 H 9.711949 11.159195 13.134132 11.549272 9.234249 44 H 6.034584 7.108900 9.064580 8.301788 6.104178 45 H 4.819501 5.519760 7.341639 6.672082 4.591754 46 H 5.809219 6.874060 8.448860 6.369906 4.033734 47 H 5.372338 6.959537 8.856131 7.532488 5.145953 48 H 6.701111 8.107868 9.919502 8.081773 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492221 6.400047 6.061612 4.762852 4.396052 47 H 4.894153 6.877867 5.989446 4.917824 4.818020 48 H 3.550419 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152162597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000006 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000013 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000155 -0.000001025 -0.000000768 2 9 -0.000000035 -0.000000154 -0.000000113 3 9 0.000000912 0.000001365 0.000000542 4 8 0.000000196 0.000000304 0.000000216 5 7 -0.000000529 0.000000083 0.000000737 6 7 -0.000000770 0.000000532 0.000000608 7 7 -0.000000610 0.000000759 0.000001167 8 7 0.000000006 -0.000000323 -0.000000381 9 7 -0.000000303 -0.000000153 -0.000000019 10 6 -0.000000881 0.000000564 0.000001109 11 6 -0.000000801 0.000000415 0.000000809 12 6 -0.000000350 -0.000000001 0.000000221 13 6 0.000000113 0.000000093 0.000000011 14 6 0.000000260 -0.000000229 -0.000000354 15 6 0.000000762 -0.000000108 -0.000000563 16 6 0.000000208 -0.000000559 -0.000000415 17 6 -0.000000243 -0.000001020 -0.000000654 18 6 -0.000000087 -0.000000636 -0.000000597 19 6 -0.000000144 -0.000000321 0.000000020 20 6 -0.000000142 -0.000000568 -0.000000319 21 6 -0.000000419 -0.000000858 -0.000000426 22 6 -0.000000478 -0.000000726 -0.000000326 23 6 -0.000000234 -0.000000343 -0.000000182 24 6 0.000000076 -0.000000075 -0.000000136 25 6 0.000000092 -0.000000150 -0.000000236 26 6 0.000000278 0.000000371 0.000000111 27 6 0.000000492 0.000000755 0.000000315 28 6 0.000000695 0.000000969 0.000000406 29 6 0.000000601 0.000000858 0.000000290 30 6 0.000000352 0.000000456 0.000000146 31 6 0.000000248 0.000000192 0.000000062 32 1 -0.000000959 0.000000808 0.000001250 33 1 -0.000000628 0.000000481 0.000000670 34 1 0.000000181 0.000000207 -0.000000035 35 1 0.000000159 -0.000000409 -0.000000449 36 1 -0.000000350 -0.000001306 -0.000000846 37 1 -0.000000596 -0.000001139 -0.000000557 38 1 -0.000000640 -0.000000971 -0.000000370 39 1 0.000000251 0.000000217 0.000000029 40 1 0.000000289 0.000000044 -0.000000148 41 1 0.000000574 0.000000885 0.000000349 42 1 0.000000738 0.000001039 0.000000373 43 1 0.000000300 0.000000329 0.000000067 44 1 -0.000000505 -0.000000199 0.000000137 45 1 -0.000000539 -0.000000261 0.000000096 46 1 0.000000858 0.000000098 -0.000000488 47 1 0.000000868 -0.000000351 -0.000000837 48 1 0.000000890 0.000000062 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000548 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 0.000000032 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 84 DE= -5.50D-11 DEPred=-3.08D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00203 0.00244 0.00313 0.00363 0.00773 Eigenvalues --- 0.00931 0.01010 0.01360 0.01534 0.01651 Eigenvalues --- 0.01804 0.01888 0.02035 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02288 0.02399 Eigenvalues --- 0.02425 0.02494 0.02625 0.03162 0.04434 Eigenvalues --- 0.04751 0.04855 0.05163 0.05450 0.05573 Eigenvalues --- 0.05623 0.06056 0.06528 0.06894 0.07410 Eigenvalues --- 0.07908 0.08356 0.08951 0.09624 0.12706 Eigenvalues --- 0.14963 0.15347 0.15850 0.15924 0.15938 Eigenvalues --- 0.15990 0.15999 0.16003 0.16007 0.16010 Eigenvalues --- 0.16018 0.16114 0.16129 0.16843 0.18851 Eigenvalues --- 0.19371 0.19878 0.21102 0.21806 0.21956 Eigenvalues --- 0.22256 0.22908 0.22966 0.23531 0.23731 Eigenvalues --- 0.23948 0.24451 0.24642 0.24922 0.24959 Eigenvalues --- 0.25041 0.25144 0.25445 0.25863 0.26733 Eigenvalues --- 0.28183 0.29300 0.30424 0.30692 0.31668 Eigenvalues --- 0.33188 0.33844 0.33909 0.34458 0.34518 Eigenvalues --- 0.34601 0.34706 0.34810 0.35207 0.35337 Eigenvalues --- 0.35420 0.35471 0.35484 0.35506 0.35538 Eigenvalues --- 0.35781 0.35966 0.36134 0.36243 0.36802 Eigenvalues --- 0.39220 0.39783 0.41473 0.42354 0.42459 Eigenvalues --- 0.43247 0.44411 0.45235 0.45618 0.46786 Eigenvalues --- 0.46998 0.47148 0.47641 0.47974 0.48182 Eigenvalues --- 0.48214 0.49084 0.50183 0.51097 0.51960 Eigenvalues --- 0.52791 0.53839 0.54567 0.56396 0.59596 Eigenvalues --- 0.63741 0.67149 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.96428409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67089 0.32911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 -0.00000 0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 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3.13954 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 -0.00000 0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.753357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686266 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115172 11.191253 5.098503 6 7 0 2.098569 10.919095 5.979714 7 7 0 2.727763 12.578481 4.577374 8 7 0 -0.485002 7.382059 6.489159 9 7 0 3.758851 4.215556 11.981486 10 6 0 3.039447 11.775692 5.626277 11 6 0 1.508612 12.177244 4.271046 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279765 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112220 6.373136 10.060941 22 6 0 0.817154 5.799510 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364678 9.017976 25 6 0 1.329350 5.937622 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964305 28 6 0 1.282520 9.740930 0.652590 29 6 0 0.310023 10.521387 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826389 6.150800 33 1 0 0.881840 12.566875 3.480836 34 1 0 0.929523 8.011450 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732091 7.071782 8.952309 37 1 0 -1.024531 6.785500 10.479745 38 1 0 0.627215 5.750517 11.978819 39 1 0 3.196440 4.971480 8.617813 40 1 0 1.520094 5.990610 7.108878 41 1 0 1.954789 8.699936 2.408055 42 1 0 0.430102 10.843367 -0.980664 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937596 11.088655 4.821833 45 1 0 -0.264826 10.108361 6.138164 46 1 0 -0.464711 6.500489 3.634449 47 1 0 -2.240782 6.497988 3.633348 48 1 0 -1.355309 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431366 3.904228 5.598981 2.832829 0.000000 6 N 5.897993 5.201974 6.229331 3.087746 1.348211 7 N 7.617664 5.368583 5.632448 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344969 12.690847 13.175350 9.030892 10.150116 10 C 7.183261 5.873629 6.196094 4.046333 2.079170 11 C 6.594932 4.059615 5.214796 3.773700 1.345978 12 C 4.082275 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904094 18 C 2.541439 6.340810 8.784343 4.085920 5.319628 19 C 8.185960 11.573505 12.272711 7.996028 9.149150 20 C 3.980823 7.627109 9.487869 4.765582 6.028470 21 C 4.697831 8.716330 10.843328 6.088783 7.024709 22 C 6.071532 9.943522 11.643310 6.976338 7.934519 23 C 6.761467 10.213689 11.229751 6.781302 7.979716 24 C 6.292359 9.306078 9.926469 5.622810 7.116199 25 C 4.977434 7.985131 8.984956 4.484009 6.091854 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591026 1.354064 4.064782 3.681010 3.695386 32 H 7.961159 6.948735 6.857898 4.775334 3.121048 33 H 6.793474 3.460636 4.977410 4.253109 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723777 11.369344 6.589999 7.276452 38 H 6.770049 10.806072 12.691775 7.998589 8.785127 39 H 7.118074 9.748716 9.769030 5.809873 7.443306 40 H 4.919146 7.364781 7.974893 3.631080 5.590372 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156938 2.309377 6.129583 3.357636 2.073869 45 H 3.483357 3.833424 6.766256 2.730058 2.039104 46 H 4.209355 4.649950 5.476542 2.608509 5.161662 47 H 3.466505 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879194 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401530 0.000000 9 N 9.149603 11.217065 7.629068 0.000000 10 C 1.320578 1.357134 5.698273 9.902620 0.000000 11 C 2.202392 1.319529 5.646974 11.309418 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299057 4.401203 2.971500 10.015628 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170398 10.356446 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986429 8.013303 2.305159 7.757096 7.302856 18 C 5.199792 7.333548 1.377326 6.859997 6.501423 19 C 8.212902 10.341293 6.483990 1.162038 9.051954 20 C 5.586507 7.825181 2.460863 5.391117 6.800047 21 C 6.496903 8.754503 3.730217 4.829993 7.667259 22 C 7.223555 9.472725 4.874597 3.508029 8.282049 23 C 7.153948 9.352105 5.086559 2.591445 8.114432 24 C 6.333348 8.483471 4.247802 3.510766 7.293822 25 C 5.497779 7.681061 2.867047 4.833027 6.595675 26 C 4.046131 4.374286 4.428893 11.355114 4.672014 27 C 4.424978 4.466750 5.189292 11.529597 4.794667 28 C 5.516543 5.054142 6.538650 12.845461 5.653725 29 C 6.208661 5.531390 7.209826 13.931131 6.336014 30 C 5.945530 5.452621 6.688143 13.797031 6.243183 31 C 4.932887 4.895911 5.361836 12.574545 5.461996 32 H 2.099364 2.149293 6.311783 9.590223 1.081614 33 H 3.231099 2.147082 6.148218 12.258987 3.143907 34 H 3.201825 4.964691 1.937980 8.169618 4.325850 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853715 8.903583 3.348550 7.711438 8.154748 37 H 6.862262 9.081648 4.070841 5.633877 8.060651 38 H 8.054088 10.286631 5.833979 3.487586 9.081651 39 H 6.598409 8.626197 4.888258 3.493139 7.434463 40 H 5.089166 7.160099 2.518053 5.648465 6.162282 41 H 4.207385 4.510715 4.934044 10.724500 4.581890 42 H 7.157959 6.259525 8.283498 14.934048 7.164467 43 H 6.741336 6.134128 7.447121 14.706841 7.016202 44 H 3.253881 3.964114 4.089459 10.979833 4.115340 45 H 2.503604 4.182481 2.757608 9.222773 3.736341 46 H 5.620921 6.929862 2.987800 9.629767 6.638846 47 H 6.624318 7.908857 3.466988 10.530741 7.727014 48 H 6.082192 6.931858 4.177762 11.319920 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781599 4.814265 3.912139 4.671084 18 C 6.654102 4.379654 4.269154 3.668531 4.344413 19 C 10.347418 8.967276 8.931531 8.917521 9.256030 20 C 7.363528 5.360689 5.283152 4.931260 5.474572 21 C 8.356892 6.405046 6.528730 6.143631 6.764494 22 C 9.233419 7.485471 7.595820 7.341336 7.878814 23 C 9.229293 7.676555 7.630752 7.540171 7.927118 24 C 8.337931 6.830249 6.598505 6.595054 6.865484 25 C 7.362406 5.630375 5.342176 5.233174 5.556337 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121793 5.098810 30 C 4.377424 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568696 4.865852 5.897356 34 H 4.335533 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121793 5.739946 5.873587 4.948500 5.670584 37 H 8.604397 6.557631 6.819661 6.309630 7.042764 38 H 10.074196 8.348345 8.558687 8.273509 8.858486 39 H 8.582900 7.287347 6.940343 7.071509 7.207833 40 H 6.806457 5.139064 4.622440 4.606707 4.783143 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125459 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734756 7.891970 7.002997 8.833024 7.088811 33 H 5.726393 7.627611 7.211635 11.268001 8.068059 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143027 5.010751 9.886220 6.130934 45 H 2.546514 3.913568 3.528526 8.130971 4.476562 46 H 2.764271 4.797622 4.187033 8.566519 5.081475 47 H 2.690366 4.481634 4.391712 9.422112 5.575194 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928972 6.716755 27 C 8.706955 9.616773 9.374744 8.153604 7.066756 28 C 10.089817 11.000323 10.734775 9.492232 8.429256 29 C 10.846842 11.857046 11.718214 10.530606 9.386340 30 C 10.325540 11.435316 11.459012 10.365926 9.133224 31 C 8.970773 10.103977 10.188216 9.146913 7.882892 32 H 7.861695 8.307910 8.037746 7.274549 6.769175 33 H 9.091113 10.051059 10.100855 9.189833 8.135196 34 H 5.119826 6.011385 5.855897 4.737730 3.548386 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683342 7.410338 6.424792 42 H 11.924518 12.923856 12.756460 11.548452 10.425890 43 H 11.052976 12.214995 12.322073 11.275178 10.009879 44 H 7.096874 8.254967 8.566858 7.787647 6.550968 45 H 5.418798 6.521235 6.821033 6.100092 4.907619 46 H 6.437411 7.422768 7.300722 6.143306 4.914376 47 H 6.772025 7.925768 8.079172 7.113918 5.803918 48 H 7.827755 8.929297 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471281 7.242284 7.251117 33 H 3.123097 3.608470 4.018144 4.037122 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338191 9.148770 10.518081 11.161016 10.515369 38 H 10.058903 10.640918 12.026482 12.853663 12.385889 39 H 8.153798 8.194038 9.479215 10.610468 10.587428 40 H 5.895913 6.129894 7.470274 8.476695 8.315520 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956618 4.914224 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844006 8.692567 8.555323 5.240098 5.202169 37 H 9.137875 8.320804 9.275951 5.648727 6.813211 38 H 11.038846 9.063668 10.896939 7.035370 8.940037 39 H 9.445038 7.327769 9.457057 5.023227 8.080633 40 H 7.124022 6.406645 7.537726 2.760459 5.623170 41 H 3.368442 5.282100 4.153950 3.166231 4.518356 42 H 3.389593 8.028347 4.804117 6.929047 6.056313 43 H 2.135144 8.044040 4.123778 6.554277 4.566895 44 H 2.794774 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797436 2.546995 3.019467 46 H 4.247883 7.381621 6.215934 2.660788 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068105 7.874336 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348754 5.443082 42 H 11.085499 12.244314 13.925666 11.587167 9.496211 43 H 9.711951 11.159201 13.134136 11.549265 9.234243 44 H 6.034593 7.108915 9.064590 8.301780 6.104169 45 H 4.819504 5.519772 7.341648 6.672074 4.591743 46 H 5.809219 6.874060 8.448862 6.369915 4.033743 47 H 5.372334 6.959532 8.856128 7.532496 5.145962 48 H 6.701109 8.107867 9.919503 8.081780 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400043 6.061609 4.762853 4.396053 47 H 4.894153 6.877866 5.989446 4.917825 4.818018 48 H 3.550421 5.136695 4.551162 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153234615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000106 -0.000001012 -0.000000746 2 9 -0.000000034 -0.000000160 -0.000000121 3 9 0.000000906 0.000001370 0.000000553 4 8 0.000000234 0.000000343 0.000000121 5 7 -0.000000632 0.000000291 0.000000539 6 7 -0.000000663 0.000000256 0.000000775 7 7 -0.000000886 0.000000702 0.000001178 8 7 0.000000093 -0.000000380 -0.000000361 9 7 -0.000000243 -0.000000196 0.000000038 10 6 -0.000000805 0.000000734 0.000000983 11 6 -0.000000588 0.000000492 0.000000795 12 6 -0.000000415 -0.000000062 0.000000209 13 6 0.000000089 0.000000104 0.000000035 14 6 0.000000266 -0.000000249 -0.000000371 15 6 0.000000747 -0.000000094 -0.000000563 16 6 0.000000076 -0.000000471 -0.000000495 17 6 -0.000000234 -0.000001018 -0.000000716 18 6 -0.000000129 -0.000000657 -0.000000432 19 6 -0.000000305 -0.000000216 -0.000000130 20 6 -0.000000142 -0.000000562 -0.000000359 21 6 -0.000000412 -0.000000820 -0.000000427 22 6 -0.000000398 -0.000000757 -0.000000331 23 6 -0.000000186 -0.000000377 -0.000000138 24 6 0.000000052 -0.000000086 -0.000000083 25 6 0.000000106 -0.000000203 -0.000000203 26 6 0.000000282 0.000000373 0.000000129 27 6 0.000000528 0.000000757 0.000000281 28 6 0.000000659 0.000001004 0.000000374 29 6 0.000000607 0.000000841 0.000000323 30 6 0.000000385 0.000000444 0.000000133 31 6 0.000000212 0.000000230 0.000000021 32 1 -0.000000971 0.000000778 0.000001259 33 1 -0.000000587 0.000000431 0.000000767 34 1 0.000000157 0.000000159 0.000000051 35 1 0.000000159 -0.000000424 -0.000000448 36 1 -0.000000338 -0.000001309 -0.000000855 37 1 -0.000000588 -0.000001113 -0.000000550 38 1 -0.000000641 -0.000000942 -0.000000380 39 1 0.000000225 0.000000202 0.000000021 40 1 0.000000283 0.000000030 -0.000000168 41 1 0.000000583 0.000000875 0.000000361 42 1 0.000000737 0.000001033 0.000000392 43 1 0.000000305 0.000000319 0.000000077 44 1 -0.000000504 -0.000000220 0.000000145 45 1 -0.000000540 -0.000000249 0.000000157 46 1 0.000000879 0.000000085 -0.000000479 47 1 0.000000877 -0.000000341 -0.000000841 48 1 0.000000896 0.000000063 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 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 85 DE= 1.32D-11 DEPred=-5.75D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00252 0.00314 0.00370 0.00776 Eigenvalues --- 0.00920 0.00996 0.01389 0.01516 0.01652 Eigenvalues --- 0.01805 0.01887 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02290 0.02389 Eigenvalues --- 0.02435 0.02498 0.02624 0.03173 0.04464 Eigenvalues --- 0.04755 0.04880 0.05142 0.05427 0.05569 Eigenvalues --- 0.05621 0.06017 0.06521 0.06885 0.07258 Eigenvalues --- 0.07834 0.08345 0.08956 0.09622 0.12691 Eigenvalues --- 0.14850 0.15271 0.15865 0.15927 0.15938 Eigenvalues --- 0.15985 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16019 0.16111 0.16126 0.16855 0.18699 Eigenvalues --- 0.19388 0.19698 0.21211 0.21892 0.21931 Eigenvalues --- 0.22226 0.22884 0.22970 0.23572 0.23726 Eigenvalues --- 0.23951 0.24446 0.24608 0.24901 0.24961 Eigenvalues --- 0.25040 0.25149 0.25429 0.25862 0.26788 Eigenvalues --- 0.28186 0.29284 0.30400 0.30600 0.31501 Eigenvalues --- 0.33140 0.33915 0.34000 0.34454 0.34520 Eigenvalues --- 0.34604 0.34709 0.34811 0.35179 0.35339 Eigenvalues --- 0.35420 0.35473 0.35487 0.35504 0.35542 Eigenvalues --- 0.35778 0.35965 0.36122 0.36286 0.36865 Eigenvalues --- 0.39231 0.39835 0.41444 0.42381 0.42457 Eigenvalues --- 0.43163 0.44446 0.45358 0.45621 0.46788 Eigenvalues --- 0.46999 0.47150 0.47515 0.47880 0.48132 Eigenvalues --- 0.48181 0.49063 0.50177 0.50680 0.51934 Eigenvalues --- 0.52740 0.53861 0.54550 0.56289 0.59514 Eigenvalues --- 0.63612 0.67039 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.01844424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29005519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 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-0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-3.641407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973211 6.686266 2 9 0 -2.017048 10.803555 2.800267 3 9 0 2.367691 9.393051 -0.053797 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115166 11.191257 5.098501 6 7 0 2.098574 10.919097 5.979700 7 7 0 2.727743 12.578501 4.577371 8 7 0 -0.485001 7.382053 6.489158 9 7 0 3.758843 4.215543 11.981487 10 6 0 3.039442 11.775704 5.626263 11 6 0 1.508592 12.177258 4.271051 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056899 9.194241 4.173445 14 6 0 -1.349251 8.335512 4.372090 15 6 0 -1.352993 7.109446 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279772 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977917 4.697869 11.268853 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112209 6.373158 10.060944 22 6 0 0.817163 5.799529 10.912016 23 6 0 2.015256 5.289614 10.393450 24 6 0 2.267997 5.364647 9.017973 25 6 0 1.329337 5.937594 8.174888 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305668 1.964308 28 6 0 1.282525 9.740937 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984007 11.826403 6.150778 33 1 0 0.881810 12.566893 3.480850 34 1 0 0.929526 8.011447 5.323503 35 1 0 -2.212377 8.964071 4.134455 36 1 0 -2.732087 7.071792 8.952312 37 1 0 -1.024510 6.785543 10.479750 38 1 0 0.627233 5.750555 11.978825 39 1 0 3.196416 4.971429 8.617809 40 1 0 1.520073 5.990564 7.108873 41 1 0 1.954795 8.699942 2.408058 42 1 0 0.430108 10.843372 -0.980661 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937601 11.088647 4.821837 45 1 0 -0.264824 10.108357 6.138166 46 1 0 -0.464702 6.500484 3.634453 47 1 0 -2.240773 6.497981 3.633345 48 1 0 -1.355296 7.415905 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431359 3.904224 5.598977 2.832832 0.000000 6 N 5.897994 5.201970 6.229312 3.087741 1.348211 7 N 7.617656 5.368573 5.632446 4.462127 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359415 9 N 9.344968 12.690848 13.175354 9.030895 10.150129 10 C 7.183259 5.873621 6.196076 4.046335 2.079170 11 C 6.594921 4.059606 5.214802 3.773712 1.345978 12 C 4.082265 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784345 4.085921 5.319629 19 C 8.185959 11.573506 12.272714 7.996030 9.149162 20 C 3.980823 7.627108 9.487871 4.765584 6.028475 21 C 4.697831 8.716322 10.843323 6.088777 7.024698 22 C 6.071533 9.943516 11.643307 6.976333 7.934513 23 C 6.761467 10.213690 11.229754 6.781305 7.979726 24 C 6.292358 9.306085 9.926479 5.622820 7.116226 25 C 4.977433 7.985138 8.984966 4.484020 6.091881 26 C 5.256062 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725791 31 C 5.591022 1.354064 4.064782 3.681010 3.695380 32 H 7.961161 6.948727 6.857873 4.775334 3.121048 33 H 6.793457 3.460626 4.977433 4.253126 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828119 37 H 4.422073 8.723762 11.369333 6.589986 7.276426 38 H 6.770050 10.806061 12.691767 7.998580 8.785111 39 H 7.118073 9.748728 9.769047 5.809889 7.443346 40 H 4.919143 7.364794 7.974911 3.631103 5.590416 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127524 43 H 7.349188 2.553719 4.506499 5.761040 5.458652 44 H 4.156923 2.309378 6.129585 3.357636 2.073868 45 H 3.483350 3.833427 6.766255 2.730057 2.039105 46 H 4.209360 4.649953 5.476548 2.608507 5.161664 47 H 3.466514 4.391132 6.573764 3.933045 5.952802 48 H 4.608321 3.474444 4.879195 3.346269 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401541 0.000000 9 N 9.149621 11.217093 7.629068 0.000000 10 C 1.320579 1.357134 5.698285 9.902649 0.000000 11 C 2.202392 1.319529 5.646982 11.309437 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299052 4.401205 2.971501 10.015630 4.285086 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728479 6.915865 3.170395 10.356440 6.767156 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986432 8.013300 2.305159 7.757095 7.302859 18 C 5.199800 7.333554 1.377326 6.859996 6.501433 19 C 8.212920 10.341319 6.483990 1.162038 9.051981 20 C 5.586519 7.825194 2.460863 5.391117 6.800062 21 C 6.496897 8.754496 3.730215 4.829993 7.667256 22 C 7.223554 9.472725 4.874596 3.508029 8.282052 23 C 7.153964 9.352127 5.086559 2.591445 8.114456 24 C 6.333382 8.483514 4.247803 3.510765 7.293866 25 C 5.497813 7.681102 2.867049 4.833027 6.595717 26 C 4.046120 4.374284 4.428894 11.355116 4.672005 27 C 4.424962 4.466750 5.189293 11.529600 4.794654 28 C 5.516526 5.054137 6.538651 12.845464 5.653709 29 C 6.208645 5.531381 7.209827 13.931134 6.335997 30 C 5.945517 5.452609 6.688143 13.797033 6.243168 31 C 4.932878 4.895902 5.361837 12.574546 5.461985 32 H 2.099364 2.149293 6.311796 9.590258 1.081614 33 H 3.231099 2.147082 6.148223 12.259005 3.143907 34 H 3.201826 4.964703 1.937983 8.169619 4.325857 35 H 5.080487 6.137187 3.321331 10.944400 6.141041 36 H 6.853718 8.903578 3.348550 7.711436 8.154749 37 H 6.862242 9.081621 4.070838 5.633878 8.060630 38 H 8.054078 10.286618 5.833977 3.487586 9.081642 39 H 6.598457 8.626259 4.888260 3.493139 7.434524 40 H 5.089216 7.160159 2.518056 5.648465 6.162342 41 H 4.207369 4.510720 4.934047 10.724503 4.581880 42 H 7.157943 6.259514 8.283499 14.934051 7.164448 43 H 6.741325 6.134113 7.447121 14.706843 7.016187 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503609 4.182481 2.757609 9.222773 3.736344 46 H 5.620917 6.929870 2.987795 9.629759 6.638846 47 H 6.624317 7.908859 3.466985 10.530735 7.727014 48 H 6.082185 6.931858 4.177759 11.319914 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201070 4.781590 4.814263 3.912139 4.671087 18 C 6.654104 4.379650 4.269153 3.668531 4.344412 19 C 10.347435 8.967278 8.931533 8.917520 9.256025 20 C 7.363535 5.360687 5.283152 4.931260 5.474570 21 C 8.356880 6.405031 6.528722 6.143628 6.764495 22 C 9.233414 7.485460 7.595814 7.341334 7.878813 23 C 9.229308 7.676556 7.630753 7.540171 7.927113 24 C 8.337964 6.830263 6.598514 6.595055 6.865476 25 C 7.362438 5.630389 5.342186 5.233175 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578583 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098813 30 C 4.377419 4.391278 3.848008 4.420006 4.640089 31 C 3.687252 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568703 4.865853 5.897363 34 H 4.335545 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741261 2.168083 1.093867 2.154941 36 H 8.121782 5.739936 5.873584 4.948500 5.670588 37 H 8.604368 6.557604 6.819646 6.309625 7.042768 38 H 10.074180 8.348327 8.558677 8.273506 8.858487 39 H 8.582950 7.287369 6.940358 7.071511 7.207823 40 H 6.806508 5.139091 4.622458 4.606710 4.783131 41 H 3.970084 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433381 6.173122 6.063917 43 H 5.035312 5.072337 4.697070 5.094412 5.353373 44 H 2.733551 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043584 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235786 6.555914 10.538425 7.375725 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093681 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734763 7.891977 7.003010 8.833058 7.088830 33 H 5.726391 7.627599 7.211634 11.268016 8.068063 34 H 2.449425 4.198629 3.183607 7.107946 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766981 8.659813 13.627684 9.867903 44 H 3.387554 5.143013 5.010743 9.886220 6.130928 45 H 2.546514 3.913560 3.528522 8.130971 4.476559 46 H 2.764270 4.797624 4.187031 8.566511 5.081471 47 H 2.690368 4.481641 4.391714 9.422107 5.575193 48 H 3.434141 5.704553 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080045 9.037086 7.928981 6.716764 27 C 8.706949 9.616769 9.374746 8.153613 7.066766 28 C 10.089811 11.000318 10.734777 9.492241 8.429266 29 C 10.846836 11.857041 11.718216 10.530615 9.386349 30 C 10.325533 11.435310 11.459013 10.365934 9.133232 31 C 8.970766 10.103971 10.188217 9.146921 7.882900 32 H 7.861697 8.307918 8.037777 7.274599 6.769222 33 H 9.091098 10.051051 10.100867 9.189864 8.135225 34 H 5.119820 6.011380 5.855899 4.737739 3.548397 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261544 9.056705 8.683345 7.410349 6.424804 42 H 11.924512 12.923852 12.756462 11.548462 10.425899 43 H 11.052968 12.214989 12.322074 11.275186 10.009886 44 H 7.096856 8.254953 8.566856 7.787657 6.550978 45 H 5.418781 6.521222 6.821032 6.100103 4.907632 46 H 6.437411 7.422765 7.300715 6.143294 4.914364 47 H 6.772031 7.925772 8.079168 7.113907 5.803907 48 H 7.827754 8.929295 8.928938 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636801 6.471260 7.242262 7.251099 33 H 3.123108 3.608489 4.018163 4.037133 3.598054 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311705 9.598269 10.022409 9.203768 37 H 8.338177 9.148758 10.518068 11.161003 10.515355 38 H 10.058894 10.640910 12.026474 12.853654 12.385880 39 H 8.153813 8.194055 9.479232 10.610484 10.587442 40 H 5.895930 6.129912 7.470292 8.476711 8.315535 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737596 5.443680 5.226046 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956624 4.914237 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844002 8.692573 8.555307 5.240098 5.202169 37 H 9.137860 8.320788 9.275918 5.648715 6.813206 38 H 11.038836 9.063663 10.896919 7.035363 8.940034 39 H 9.445051 7.327838 9.457104 5.023241 8.080637 40 H 7.124037 6.406709 7.537773 2.760482 5.623174 41 H 3.368442 5.282084 4.153973 3.166231 4.518356 42 H 3.389593 8.028323 4.804127 6.929047 6.056312 43 H 2.135144 8.044023 4.123773 6.554277 4.566894 44 H 2.794776 5.150980 2.700688 3.634143 2.571259 45 H 4.099361 4.583056 3.797433 2.546994 3.019473 46 H 4.247888 7.381620 6.215947 2.660784 3.061639 47 H 4.429022 8.571897 6.826819 3.898462 2.516648 48 H 3.068109 7.874328 5.718274 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814386 10.102519 7.348771 5.443103 42 H 11.085497 12.244301 13.925657 11.587183 9.496227 43 H 9.711947 11.159186 13.134126 11.549279 9.234256 44 H 6.034578 7.108885 9.064569 8.301799 6.104191 45 H 4.819495 5.519743 7.341628 6.672094 4.591769 46 H 5.809221 6.874062 8.448861 6.369900 4.033726 47 H 5.372342 6.959544 8.856135 7.532480 5.145943 48 H 6.701114 8.107869 9.919503 8.081769 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877868 5.989447 4.917823 4.818020 48 H 3.550420 5.136698 4.551166 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152385659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3101 754. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000054 -0.000000978 -0.000000764 2 9 -0.000000023 -0.000000154 -0.000000098 3 9 0.000000847 0.000001385 0.000000583 4 8 0.000000176 0.000000405 0.000000142 5 7 -0.000000385 0.000000085 0.000000772 6 7 -0.000000860 0.000000485 0.000000629 7 7 -0.000000714 0.000000776 0.000001038 8 7 0.000000099 -0.000000353 -0.000000288 9 7 -0.000000256 -0.000000185 0.000000035 10 6 -0.000000926 0.000000521 0.000001160 11 6 -0.000000743 0.000000514 0.000000776 12 6 -0.000000374 0.000000117 0.000000245 13 6 0.000000202 -0.000000078 0.000000022 14 6 0.000000259 -0.000000245 -0.000000370 15 6 0.000000735 -0.000000098 -0.000000592 16 6 -0.000000019 -0.000000524 -0.000000430 17 6 -0.000000216 -0.000001087 -0.000000678 18 6 -0.000000058 -0.000000615 -0.000000578 19 6 -0.000000355 -0.000000189 -0.000000185 20 6 -0.000000134 -0.000000551 -0.000000422 21 6 -0.000000384 -0.000000882 -0.000000319 22 6 -0.000000439 -0.000000740 -0.000000351 23 6 -0.000000120 -0.000000401 -0.000000160 24 6 0.000000065 -0.000000091 -0.000000004 25 6 0.000000108 -0.000000162 -0.000000213 26 6 0.000000247 0.000000375 0.000000096 27 6 0.000000484 0.000000765 0.000000313 28 6 0.000000801 0.000000940 0.000000320 29 6 0.000000577 0.000000860 0.000000327 30 6 0.000000338 0.000000473 0.000000144 31 6 0.000000247 0.000000158 0.000000048 32 1 -0.000000939 0.000000804 0.000001260 33 1 -0.000000601 0.000000459 0.000000716 34 1 0.000000134 0.000000185 0.000000026 35 1 0.000000186 -0.000000406 -0.000000446 36 1 -0.000000397 -0.000001298 -0.000000848 37 1 -0.000000606 -0.000001147 -0.000000549 38 1 -0.000000661 -0.000000961 -0.000000402 39 1 0.000000219 0.000000239 0.000000010 40 1 0.000000308 0.000000032 -0.000000139 41 1 0.000000558 0.000000882 0.000000362 42 1 0.000000741 0.000001042 0.000000365 43 1 0.000000306 0.000000327 0.000000059 44 1 -0.000000513 -0.000000221 0.000000179 45 1 -0.000000504 -0.000000275 0.000000052 46 1 0.000000871 0.000000099 -0.000000474 47 1 0.000000881 -0.000000352 -0.000000848 48 1 0.000000887 0.000000062 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000549 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 0.000000040 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 86 DE= 2.32D-11 DEPred=-3.64D-12 R=-6.37D+00 Trust test=-6.37D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00260 0.00312 0.00367 0.00773 Eigenvalues --- 0.00926 0.01007 0.01358 0.01531 0.01651 Eigenvalues --- 0.01804 0.01887 0.02034 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02289 0.02401 Eigenvalues --- 0.02426 0.02494 0.02627 0.03165 0.04414 Eigenvalues --- 0.04744 0.04869 0.05161 0.05440 0.05573 Eigenvalues --- 0.05622 0.06046 0.06525 0.06895 0.07390 Eigenvalues --- 0.07922 0.08351 0.08952 0.09620 0.12707 Eigenvalues --- 0.14950 0.15324 0.15851 0.15926 0.15938 Eigenvalues --- 0.15988 0.15999 0.16003 0.16008 0.16011 Eigenvalues --- 0.16017 0.16112 0.16122 0.16839 0.18806 Eigenvalues --- 0.19376 0.19818 0.21144 0.21743 0.21952 Eigenvalues --- 0.22247 0.22926 0.22963 0.23557 0.23730 Eigenvalues --- 0.23949 0.24411 0.24638 0.24917 0.24959 Eigenvalues --- 0.25040 0.25147 0.25444 0.25865 0.26711 Eigenvalues --- 0.28173 0.29300 0.30409 0.30659 0.31676 Eigenvalues --- 0.33181 0.33887 0.33917 0.34455 0.34520 Eigenvalues --- 0.34595 0.34708 0.34810 0.35209 0.35337 Eigenvalues --- 0.35420 0.35472 0.35486 0.35505 0.35545 Eigenvalues --- 0.35780 0.35963 0.36138 0.36259 0.36828 Eigenvalues --- 0.39210 0.39832 0.41376 0.42311 0.42394 Eigenvalues --- 0.43084 0.44427 0.45275 0.45623 0.46798 Eigenvalues --- 0.47002 0.47149 0.47639 0.47944 0.48177 Eigenvalues --- 0.48195 0.49050 0.50270 0.51037 0.51731 Eigenvalues --- 0.52760 0.53859 0.54567 0.56366 0.59580 Eigenvalues --- 0.63691 0.66984 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.29660990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16615411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000039 0.000004 NO Predicted change in Energy=-2.060281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973194 6.686263 2 9 0 -2.017047 10.803567 2.800270 3 9 0 2.367668 9.393025 -0.053812 4 8 0 1.083262 8.432206 4.456984 5 7 0 1.115183 11.191249 5.098504 6 7 0 2.098564 10.919096 5.979733 7 7 0 2.727792 12.578457 4.577378 8 7 0 -0.485001 7.382068 6.489162 9 7 0 3.758858 4.215574 11.981489 10 6 0 3.039454 11.775681 5.626298 11 6 0 1.508643 12.177225 4.271038 12 6 0 -0.112509 10.433361 5.107230 13 6 0 -0.056902 9.194246 4.173444 14 6 0 -1.349258 8.335525 4.372095 15 6 0 -1.353014 7.109462 3.452108 16 6 0 -1.469539 7.890089 5.802525 17 6 0 -2.182041 7.279751 8.045873 18 6 0 -0.861748 7.036276 7.768035 19 6 0 2.977929 4.697895 11.268854 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112235 6.373106 10.060937 22 6 0 0.817141 5.799484 10.912008 23 6 0 2.015265 5.289632 10.393450 24 6 0 2.268031 5.364719 9.017981 25 6 0 1.329367 5.937659 8.174896 26 6 0 0.057226 9.651101 2.724516 27 6 0 1.174565 9.305657 1.964300 28 6 0 1.282509 9.740920 0.652583 29 6 0 0.310012 10.521380 0.047559 30 6 0 -0.809298 10.873658 0.794001 31 6 0 -0.914878 10.437472 2.104075 32 1 0 3.984007 11.826378 6.150834 33 1 0 0.881886 12.566848 3.480812 34 1 0 0.929520 8.011453 5.323502 35 1 0 -2.212381 8.964091 4.134465 36 1 0 -2.732099 7.071760 8.952302 37 1 0 -1.024560 6.785440 10.479738 38 1 0 0.627190 5.750466 11.978811 39 1 0 3.196473 4.971550 8.617822 40 1 0 1.520124 5.990670 7.108886 41 1 0 1.954780 8.699927 2.408048 42 1 0 0.430089 10.843357 -0.980670 43 1 0 -1.602567 11.481863 0.373419 44 1 0 -0.937587 11.088666 4.821829 45 1 0 -0.264825 10.108368 6.138161 46 1 0 -0.464724 6.500496 3.634444 47 1 0 -2.240794 6.498000 3.633352 48 1 0 -1.355326 7.415923 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899470 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787499 0.000000 5 N 5.431381 3.904234 5.598989 2.832822 0.000000 6 N 5.897996 5.201979 6.229364 3.087754 1.348210 7 N 7.617680 5.368598 5.632459 4.462104 2.190074 8 N 2.554128 5.259443 7.415671 2.773444 4.359401 9 N 9.344968 12.690843 13.175351 9.030890 10.150100 10 C 7.183267 5.873639 6.196127 4.046332 2.079169 11 C 6.594954 4.059628 5.214788 3.773683 1.345978 12 C 4.082292 3.014362 5.819787 2.420188 1.442809 13 C 4.030453 2.884041 4.877268 1.400383 2.493500 14 C 2.843843 3.001301 5.875585 2.435920 3.841393 15 C 3.714092 3.809494 5.599072 2.948706 5.046147 16 C 1.736433 4.219201 7.160981 2.936182 4.251364 17 C 1.713962 6.321460 9.527364 4.987031 5.904108 18 C 2.541438 6.340811 8.784343 4.085920 5.319629 19 C 8.185959 11.573501 12.272711 7.996025 9.149136 20 C 3.980823 7.627109 9.487870 4.765582 6.028466 21 C 4.697829 8.716340 10.843338 6.088793 7.024728 22 C 6.071531 9.943529 11.643319 6.976345 7.934532 23 C 6.761467 10.213687 11.229751 6.781300 7.979704 24 C 6.292360 9.306068 9.926460 5.622798 7.116165 25 C 4.977435 7.985121 8.984946 4.483994 6.091820 26 C 5.256069 2.374137 3.622685 2.353699 3.021117 27 C 6.417412 3.623392 2.346040 2.642864 3.658171 28 C 7.585882 4.077848 1.340744 4.028138 4.679494 29 C 7.827605 3.615557 2.348916 4.940201 5.158397 30 C 6.911250 2.342795 3.606130 4.791651 4.725806 31 C 5.591031 1.354064 4.064782 3.681010 3.695393 32 H 7.961160 6.948746 6.857944 4.775338 3.121047 33 H 6.793502 3.460651 4.977375 4.253084 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193148 35 H 2.838205 2.280768 6.221133 3.353831 4.118529 36 H 2.449560 7.230849 10.606883 6.051089 6.828142 37 H 4.422070 8.723795 11.369361 6.590017 7.276492 38 H 6.770047 10.806083 12.691789 7.998601 8.785152 39 H 7.118075 9.748698 9.769012 5.809852 7.443253 40 H 4.919149 7.364762 7.974872 3.631051 5.590316 41 H 6.557860 4.511602 2.590678 2.242623 3.761670 42 H 8.861471 4.503951 2.591667 5.984009 6.127539 43 H 7.349197 2.553720 4.506499 5.761040 5.458667 44 H 4.156963 2.309375 6.129582 3.357636 2.073870 45 H 3.483372 3.833418 6.766259 2.730058 2.039103 46 H 4.209346 4.649944 5.476531 2.608512 5.161660 47 H 3.466488 4.391128 6.573756 3.933048 5.952801 48 H 4.608306 3.474432 4.879190 3.346281 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409637 6.401517 0.000000 9 N 9.149582 11.217030 7.629068 0.000000 10 C 1.320578 1.357135 5.698259 9.902586 0.000000 11 C 2.202393 1.319529 5.646965 11.309394 2.083590 12 C 2.426117 3.598540 3.370293 10.045088 3.464985 13 C 3.299064 4.401201 2.971499 10.015625 4.285092 14 C 4.598567 5.887865 2.477498 10.048369 5.715636 15 C 5.728489 6.915860 3.170404 10.356455 6.767161 16 C 4.683764 6.410879 1.303407 8.889195 5.954822 17 C 5.986430 8.013314 2.305159 7.757095 7.302858 18 C 5.199785 7.333544 1.377326 6.859996 6.501414 19 C 8.212882 10.341261 6.483990 1.162038 9.051921 20 C 5.586496 7.825168 2.460863 5.391117 6.800030 21 C 6.496913 8.754516 3.730219 4.829992 7.667267 22 C 7.223559 9.472729 4.874599 3.508028 8.282049 23 C 7.153929 9.352077 5.086559 2.591444 8.114403 24 C 6.333307 8.483416 4.247801 3.510765 7.293767 25 C 5.497738 7.681011 2.867045 4.833027 6.595624 26 C 4.046148 4.374293 4.428892 11.355113 4.672030 27 C 4.425004 4.466757 5.189291 11.529597 4.794691 28 C 5.516572 5.054155 6.538649 12.845461 5.653755 29 C 6.208686 5.531409 7.209824 13.931130 6.336043 30 C 5.945549 5.452641 6.688141 13.797029 6.243207 31 C 4.932902 4.895926 5.361835 12.574542 5.462014 32 H 2.099364 2.149293 6.311766 9.590180 1.081614 33 H 3.231098 2.147082 6.148210 12.258966 3.143907 34 H 3.201826 4.964676 1.937978 8.169616 4.325843 35 H 5.080483 6.137191 3.321330 10.944400 6.141040 36 H 6.853719 8.903599 3.348551 7.711439 8.154753 37 H 6.862293 9.081687 4.070846 5.633876 8.060682 38 H 8.054106 10.286652 5.833982 3.487584 9.081666 39 H 6.598350 8.626116 4.888255 3.493141 7.434384 40 H 5.089102 7.160023 2.518049 5.648465 6.162206 41 H 4.207413 4.510714 4.934043 10.724499 4.581912 42 H 7.157986 6.259546 8.283496 14.934048 7.164499 43 H 6.741353 6.134151 7.447119 14.706839 7.016226 44 H 3.253876 3.964119 4.089462 10.979832 4.115339 45 H 2.503595 4.182480 2.757606 9.222772 3.736335 46 H 5.620930 6.929855 2.987808 9.629780 6.638849 47 H 6.624321 7.908855 3.466992 10.530749 7.727015 48 H 6.082204 6.931860 4.177768 11.319931 6.979253 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370255 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877239 3.914919 2.558624 1.532847 0.000000 16 C 5.440087 2.965333 2.519975 1.503001 2.479399 17 C 7.201095 4.781616 4.814271 3.912139 4.671078 18 C 6.654104 4.379662 4.269156 3.668532 4.344413 19 C 10.347396 8.967273 8.931529 8.917521 9.256038 20 C 7.363523 5.360693 5.283153 4.931261 5.474576 21 C 8.356911 6.405067 6.528741 6.143634 6.764494 22 C 9.233430 7.485487 7.595828 7.341339 7.878815 23 C 9.229275 7.676555 7.630751 7.540172 7.927125 24 C 8.337888 6.830233 6.598494 6.595054 6.865497 25 C 7.362366 5.630357 5.342164 5.233172 5.556349 26 C 3.298431 2.513576 1.523528 2.534453 2.996347 27 C 3.698452 3.578587 2.531648 3.620541 3.664082 28 C 4.368058 4.719049 3.806486 4.768239 4.659173 29 C 4.692154 5.078044 4.349579 5.121791 5.098802 30 C 4.377434 4.391278 3.848008 4.420004 4.640079 31 C 3.687265 3.108496 2.562035 3.122623 3.617292 32 H 3.127963 4.450960 5.212211 6.617680 7.616837 33 H 1.081243 2.861087 3.568684 4.865848 5.897343 34 H 4.335518 2.645418 1.922150 2.490588 3.086368 35 H 4.918220 2.741256 2.168082 1.093866 2.154942 36 H 8.121815 5.739965 5.873593 4.948499 5.670576 37 H 8.604441 6.557668 6.819681 6.309635 7.042759 38 H 10.074222 8.348371 8.558701 8.273513 8.858485 39 H 8.582834 7.287318 6.940324 7.071506 7.207850 40 H 6.806392 5.139029 4.622415 4.606704 4.783162 41 H 3.970060 3.816289 2.721735 3.860950 3.815906 42 H 5.524755 6.125768 5.433381 6.173119 6.063906 43 H 5.035334 5.072336 4.697070 5.094410 5.353363 44 H 2.733563 1.091619 2.187427 2.819844 4.228804 45 H 3.303256 1.091623 2.176916 2.727262 4.170429 46 H 6.043565 4.214330 2.777252 2.166532 1.092312 47 H 6.835094 4.710518 3.511527 2.171883 1.093110 48 H 5.861839 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719914 3.027636 2.501792 3.716787 1.401857 22 C 5.975480 4.404658 3.772650 2.451498 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241351 5.754903 10.299052 6.765070 27 C 4.871046 7.235788 6.555914 10.538422 7.375724 28 C 6.125459 8.527672 7.908388 11.874837 8.755639 29 C 6.573441 8.982845 8.551299 12.920844 9.549410 30 C 5.867105 8.209156 7.960239 12.736000 9.093681 31 C 4.524968 6.847033 6.606920 11.493035 7.764080 32 H 6.734750 7.891966 7.002982 8.832983 7.088788 33 H 5.726397 7.627635 7.211641 11.267982 8.068057 34 H 2.449424 4.198631 3.183607 7.107943 3.791403 35 H 2.118423 4.258760 4.329378 9.799961 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826446 2.740037 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674064 3.406856 40 H 3.775242 4.030595 2.683483 4.593669 2.150349 41 H 4.889200 7.135493 6.279333 9.776348 6.912612 42 H 7.638201 10.049926 9.628217 13.939478 10.620298 43 H 6.511047 8.766989 8.659815 13.627680 9.867904 44 H 3.387570 5.143050 5.010764 9.886220 6.130942 45 H 2.546517 3.913586 3.528535 8.130971 4.476568 46 H 2.764272 4.797616 4.187035 8.566530 5.081481 47 H 2.690364 4.481621 4.391709 9.422119 5.575195 48 H 3.434141 5.704544 5.400858 10.235462 6.522961 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385693 0.000000 26 C 8.037229 9.080058 9.037084 7.928962 6.716744 27 C 8.706965 9.616782 9.374743 8.153594 7.066745 28 C 10.089827 11.000332 10.734775 9.492222 8.429246 29 C 10.846852 11.857054 11.718213 10.530596 9.386329 30 C 10.325549 11.435323 11.459011 10.365916 9.133214 31 C 8.970783 10.103984 10.188215 9.146902 7.882881 32 H 7.861697 8.307904 8.037710 7.274486 6.769118 33 H 9.091136 10.051073 10.100840 9.189793 8.135159 34 H 5.119836 6.011392 5.855896 4.737720 3.548372 35 H 6.800506 8.070182 8.399377 7.541770 6.166713 36 H 2.929314 4.249263 5.271655 5.283901 4.287896 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261559 9.056718 8.683341 7.410328 6.424780 42 H 11.924527 12.923864 12.756459 11.548443 10.425880 43 H 11.052986 12.215002 12.322072 11.275169 10.009869 44 H 7.096898 8.254987 8.566860 7.787635 6.550955 45 H 5.418823 6.521254 6.821035 6.100077 4.907602 46 H 6.437413 7.422771 7.300732 6.143322 4.914392 47 H 6.772016 7.925763 8.079177 7.113934 5.803934 48 H 7.827756 8.929300 8.928952 7.816109 6.534935 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647221 5.636850 6.471321 7.242322 7.251146 33 H 3.123080 3.608439 4.018115 4.037103 3.598048 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295111 8.311708 9.598272 10.022412 9.203774 37 H 8.338210 9.148789 10.518099 11.161034 10.515387 38 H 10.058917 10.640933 12.026496 12.853676 12.385903 39 H 8.153780 8.194020 9.479197 10.610450 10.587410 40 H 5.895891 6.129871 7.470253 8.476676 8.315501 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967088 4.035602 45 H 3.459159 4.487461 5.711464 6.131594 5.426064 46 H 3.320649 3.653160 4.737580 5.443662 5.226031 47 H 4.006111 4.725817 5.640494 5.962559 5.409019 48 H 2.663564 3.188114 3.927903 4.238659 3.852737 31 32 33 34 35 31 C 0.000000 32 H 6.504183 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956614 4.914204 0.000000 35 H 2.824331 7.117138 4.793913 3.491829 0.000000 36 H 7.844011 8.692565 8.555353 5.240101 5.202170 37 H 9.137893 8.320830 9.276000 5.648743 6.813217 38 H 11.038859 9.063677 10.896968 7.035382 8.940040 39 H 9.445020 7.327681 9.456994 5.023209 8.080629 40 H 7.124002 6.406565 7.537664 2.760429 5.623166 41 H 3.368442 5.282132 4.153914 3.166233 4.518354 42 H 3.389593 8.028389 4.804099 6.929048 6.056311 43 H 2.135144 8.044068 4.123783 6.554276 4.566893 44 H 2.794773 5.150976 2.700709 3.634144 2.571262 45 H 4.099356 4.583044 3.797442 2.546995 3.019460 46 H 4.247875 7.381629 6.215913 2.660794 3.061638 47 H 4.429015 8.571900 6.826808 3.898466 2.516651 48 H 3.068098 7.874351 5.718252 3.755446 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308837 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957222 4.301648 0.000000 40 H 4.759026 4.297641 4.956935 2.475003 0.000000 41 H 8.212491 8.814415 10.102541 7.348734 5.443058 42 H 11.085500 12.244332 13.925680 11.587150 9.496192 43 H 9.711955 11.159219 13.134149 11.549248 9.234225 44 H 6.034618 7.108956 9.064618 8.301754 6.104141 45 H 4.819524 5.519813 7.341676 6.672047 4.591708 46 H 5.809212 6.874057 8.448863 6.369936 4.033768 47 H 5.372318 6.959515 8.856118 7.532519 5.145990 48 H 6.701101 8.107865 9.919504 8.081796 5.695884 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966549 4.514992 0.000000 45 H 4.563343 7.190332 6.075219 1.773788 0.000000 46 H 3.492211 6.400032 6.061600 4.762855 4.396055 47 H 4.894149 6.877860 5.989440 4.917829 4.818016 48 H 3.550421 5.136687 4.551152 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151926461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000024 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3351 930. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000504 -0.000001101 -0.000000693 2 9 0.000000011 -0.000000179 -0.000000260 3 9 0.000001162 0.000001295 0.000000374 4 8 0.000000699 0.000000267 -0.000000521 5 7 -0.000001147 0.000000861 0.000000141 6 7 -0.000000275 0.000000190 0.000000865 7 7 -0.000000786 0.000000739 0.000001190 8 7 -0.000000391 -0.000000209 -0.000000705 9 7 -0.000000317 -0.000000150 -0.000000064 10 6 -0.000000601 0.000000741 0.000001078 11 6 -0.000000942 -0.000000071 0.000001059 12 6 -0.000000184 -0.000000695 -0.000000073 13 6 -0.000000499 0.000001083 0.000000038 14 6 0.000000319 -0.000000389 -0.000000554 15 6 0.000000787 -0.000000188 -0.000000370 16 6 0.000000800 -0.000000569 -0.000000365 17 6 -0.000000192 -0.000000720 -0.000000983 18 6 -0.000000079 -0.000000957 -0.000000010 19 6 -0.000000078 -0.000000362 0.000000117 20 6 -0.000000129 -0.000000555 -0.000000255 21 6 -0.000000469 -0.000000756 -0.000000853 22 6 -0.000000050 -0.000000893 -0.000000416 23 6 -0.000000452 -0.000000264 -0.000000003 24 6 -0.000000109 -0.000000034 -0.000000168 25 6 0.000000080 -0.000000208 -0.000000143 26 6 0.000000548 0.000000127 0.000000207 27 6 0.000000554 0.000000724 0.000000382 28 6 0.000000152 0.000001210 0.000000677 29 6 0.000000864 0.000000724 0.000000158 30 6 0.000000363 0.000000411 0.000000228 31 6 -0.000000005 0.000000526 0.000000056 32 1 -0.000000909 0.000000812 0.000001270 33 1 -0.000000577 0.000000495 0.000000815 34 1 0.000000057 -0.000000084 0.000000629 35 1 0.000000085 -0.000000427 -0.000000407 36 1 -0.000000219 -0.000001338 -0.000000814 37 1 -0.000000580 -0.000001073 -0.000000544 38 1 -0.000000594 -0.000000938 -0.000000371 39 1 0.000000227 0.000000182 0.000000087 40 1 0.000000225 0.000000045 -0.000000173 41 1 0.000000626 0.000000878 0.000000340 42 1 0.000000730 0.000001016 0.000000441 43 1 0.000000285 0.000000313 0.000000110 44 1 -0.000000496 -0.000000193 0.000000028 45 1 -0.000000600 -0.000000140 0.000000315 46 1 0.000000856 0.000000108 -0.000000539 47 1 0.000000827 -0.000000353 -0.000000850 48 1 0.000000926 0.000000099 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000126 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 87 DE= 3.05D-11 DEPred=-2.06D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00242 0.00316 0.00370 0.00777 Eigenvalues --- 0.00920 0.00994 0.01392 0.01502 0.01653 Eigenvalues --- 0.01805 0.01888 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02292 0.02387 Eigenvalues --- 0.02435 0.02499 0.02628 0.03174 0.04485 Eigenvalues --- 0.04755 0.04917 0.05151 0.05428 0.05570 Eigenvalues --- 0.05618 0.06026 0.06520 0.06872 0.07224 Eigenvalues --- 0.07858 0.08350 0.08963 0.09629 0.12680 Eigenvalues --- 0.14941 0.15290 0.15857 0.15929 0.15940 Eigenvalues --- 0.15983 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16017 0.16109 0.16123 0.16866 0.18722 Eigenvalues --- 0.19392 0.19625 0.21225 0.21911 0.22002 Eigenvalues --- 0.22240 0.22924 0.22976 0.23568 0.23729 Eigenvalues --- 0.23950 0.24397 0.24627 0.24910 0.24960 Eigenvalues --- 0.25047 0.25167 0.25432 0.25867 0.26801 Eigenvalues --- 0.28193 0.29293 0.30396 0.30586 0.31577 Eigenvalues --- 0.33130 0.33920 0.34043 0.34457 0.34522 Eigenvalues --- 0.34609 0.34707 0.34813 0.35183 0.35339 Eigenvalues --- 0.35420 0.35473 0.35487 0.35503 0.35545 Eigenvalues --- 0.35777 0.35962 0.36129 0.36302 0.36876 Eigenvalues --- 0.39253 0.39862 0.41369 0.42293 0.42409 Eigenvalues --- 0.43104 0.44449 0.45460 0.45637 0.46791 Eigenvalues --- 0.47002 0.47160 0.47539 0.47902 0.48150 Eigenvalues --- 0.48188 0.48959 0.50275 0.50672 0.51692 Eigenvalues --- 0.52743 0.53867 0.54555 0.56335 0.59565 Eigenvalues --- 0.63636 0.67016 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.78037814D-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: 0.37772 0.62228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 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-0.00000 -0.00020 D98 -3.13431 0.00000 -0.00000 0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D100 0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 -0.00000 0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.953323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686266 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367684 9.393042 -0.053801 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115172 11.191254 5.098503 6 7 0 2.098570 10.919094 5.979711 7 7 0 2.727761 12.578483 4.577373 8 7 0 -0.485002 7.382058 6.489159 9 7 0 3.758850 4.215555 11.981486 10 6 0 3.039447 11.775693 5.626274 11 6 0 1.508609 12.177245 4.271047 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335516 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279766 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697879 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112219 6.373137 10.060941 22 6 0 0.817154 5.799511 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268011 5.364676 9.017976 25 6 0 1.329349 5.937620 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740931 0.652591 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984008 11.826390 6.150796 33 1 0 0.881836 12.566877 3.480838 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732091 7.071783 8.952309 37 1 0 -1.024529 6.785502 10.479745 38 1 0 0.627216 5.750519 11.978819 39 1 0 3.196438 4.971477 8.617813 40 1 0 1.520093 5.990607 7.108878 41 1 0 1.954790 8.699936 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937597 11.088654 4.821834 45 1 0 -0.264826 10.108361 6.138164 46 1 0 -0.464711 6.500489 3.634449 47 1 0 -2.240781 6.497988 3.633348 48 1 0 -1.355308 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904228 5.598980 2.832829 0.000000 6 N 5.897994 5.201974 6.229328 3.087745 1.348211 7 N 7.617664 5.368582 5.632447 4.462118 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344968 12.690847 13.175350 9.030892 10.150117 10 C 7.183261 5.873628 6.196091 4.046333 2.079170 11 C 6.594932 4.059614 5.214796 3.773702 1.345978 12 C 4.082274 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784343 4.085920 5.319629 19 C 8.185959 11.573504 12.272710 7.996028 9.149151 20 C 3.980823 7.627109 9.487869 4.765582 6.028470 21 C 4.697831 8.716330 10.843327 6.088783 7.024709 22 C 6.071532 9.943522 11.643310 6.976337 7.934520 23 C 6.761467 10.213689 11.229751 6.781302 7.979717 24 C 6.292359 9.306078 9.926470 5.622811 7.116201 25 C 4.977434 7.985132 8.984957 4.484009 6.091856 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695385 32 H 7.961160 6.948734 6.857894 4.775334 3.121048 33 H 6.793472 3.460635 4.977413 4.253111 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723776 11.369343 6.589998 7.276451 38 H 6.770049 10.806071 12.691774 7.998588 8.785126 39 H 7.118074 9.748716 9.769031 5.809874 7.443308 40 H 4.919146 7.364782 7.974894 3.631082 5.590375 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156937 2.309378 6.129583 3.357636 2.073868 45 H 3.483357 3.833425 6.766256 2.730058 2.039104 46 H 4.209356 4.649950 5.476542 2.608508 5.161662 47 H 3.466505 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401531 0.000000 9 N 9.149605 11.217068 7.629068 0.000000 10 C 1.320578 1.357135 5.698275 9.902623 0.000000 11 C 2.202392 1.319529 5.646975 11.309420 2.083591 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954826 17 C 5.986430 8.013304 2.305159 7.757095 7.302857 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212904 10.341296 6.483990 1.162038 9.051957 20 C 5.586509 7.825183 2.460863 5.391117 6.800049 21 C 6.496904 8.754503 3.730216 4.829993 7.667260 22 C 7.223556 9.472726 4.874597 3.508028 8.282051 23 C 7.153949 9.352107 5.086559 2.591445 8.114435 24 C 6.333351 8.483475 4.247802 3.510765 7.293826 25 C 5.497782 7.681065 2.867048 4.833027 6.595679 26 C 4.046129 4.374286 4.428893 11.355114 4.672013 27 C 4.424976 4.466750 5.189292 11.529597 4.794665 28 C 5.516540 5.054141 6.538650 12.845461 5.653722 29 C 6.208658 5.531389 7.209826 13.931131 6.336011 30 C 5.945528 5.452619 6.688143 13.797031 6.243180 31 C 4.932886 4.895910 5.361836 12.574544 5.461994 32 H 2.099364 2.149293 6.311785 9.590227 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201825 4.964693 1.937980 8.169617 4.325851 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853717 8.903584 3.348550 7.711437 8.154749 37 H 6.862263 9.081647 4.070841 5.633877 8.060651 38 H 8.054089 10.286631 5.833979 3.487585 9.081652 39 H 6.598413 8.626202 4.888258 3.493139 7.434468 40 H 5.089169 7.160104 2.518053 5.648465 6.162286 41 H 4.207382 4.510715 4.934045 10.724499 4.581888 42 H 7.157956 6.259523 8.283498 14.934048 7.164464 43 H 6.741335 6.134125 7.447121 14.706841 7.016200 44 H 3.253881 3.964114 4.089458 10.979832 4.115340 45 H 2.503605 4.182481 2.757608 9.222772 3.736341 46 H 5.620920 6.929863 2.987800 9.629767 6.638846 47 H 6.624317 7.908857 3.466988 10.530740 7.727014 48 H 6.082191 6.931858 4.177762 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654102 4.379653 4.269154 3.668531 4.344413 19 C 10.347419 8.967275 8.931531 8.917520 9.256030 20 C 7.363529 5.360688 5.283152 4.931260 5.474572 21 C 8.356892 6.405045 6.528729 6.143631 6.764494 22 C 9.233419 7.485470 7.595819 7.341336 7.878814 23 C 9.229294 7.676555 7.630752 7.540171 7.927118 24 C 8.337934 6.830250 6.598506 6.595054 6.865484 25 C 7.362409 5.630375 5.342177 5.233174 5.556337 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719047 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081243 2.861085 3.568697 4.865852 5.897357 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121792 5.739945 5.873587 4.948500 5.670584 37 H 8.604396 6.557629 6.819660 6.309629 7.042764 38 H 10.074196 8.348344 8.558686 8.273509 8.858486 39 H 8.582904 7.287348 6.940344 7.071509 7.207833 40 H 6.806461 5.139065 4.622441 4.606707 4.783143 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063914 43 H 5.035319 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819840 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960238 12.736001 9.093681 31 C 4.524968 6.847028 6.606919 11.493037 7.764080 32 H 6.734757 7.891972 7.002999 8.833028 7.088814 33 H 5.726392 7.627610 7.211635 11.268002 8.068060 34 H 2.449424 4.198629 3.183606 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766984 8.659815 13.627682 9.867904 44 H 3.387560 5.143026 5.010750 9.886219 6.130933 45 H 2.546515 3.913568 3.528526 8.130971 4.476562 46 H 2.764271 4.797622 4.187033 8.566518 5.081475 47 H 2.690366 4.481634 4.391712 9.422112 5.575194 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928973 6.716755 27 C 8.706954 9.616773 9.374744 8.153604 7.066757 28 C 10.089816 11.000322 10.734775 9.492232 8.429257 29 C 10.846842 11.857045 11.718214 10.530606 9.386340 30 C 10.325539 11.435315 11.459012 10.365926 9.133224 31 C 8.970773 10.103976 10.188216 9.146913 7.882892 32 H 7.861697 8.307913 8.037750 7.274553 6.769180 33 H 9.091112 10.051059 10.100856 9.189836 8.135198 34 H 5.119826 6.011384 5.855897 4.737731 3.548386 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683342 7.410339 6.424793 42 H 11.924517 12.923856 12.756460 11.548453 10.425890 43 H 11.052976 12.214994 12.322073 11.275179 10.009879 44 H 7.096872 8.254966 8.566857 7.787648 6.550968 45 H 5.418797 6.521234 6.821033 6.100092 4.907619 46 H 6.437411 7.422767 7.300722 6.143305 4.914375 47 H 6.772025 7.925768 8.079171 7.113917 5.803917 48 H 7.827755 8.929297 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471278 7.242280 7.251114 33 H 3.123099 3.608472 4.018146 4.037123 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338190 9.148769 10.518080 11.161015 10.515368 38 H 10.058902 10.640918 12.026481 12.853662 12.385889 39 H 8.153799 8.194039 9.479216 10.610469 10.587428 40 H 5.895914 6.129895 7.470275 8.476696 8.315520 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962565 5.409025 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956619 4.914225 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692569 8.555322 5.240098 5.202169 37 H 9.137874 8.320806 9.275949 5.648726 6.813211 38 H 11.038845 9.063670 10.896938 7.035370 8.940037 39 H 9.445038 7.327774 9.457061 5.023228 8.080634 40 H 7.124023 6.406650 7.537730 2.760460 5.623171 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028343 4.804118 6.929047 6.056313 43 H 2.135144 8.044037 4.123777 6.554277 4.566895 44 H 2.794774 5.150979 2.700694 3.634143 2.571260 45 H 4.099359 4.583053 3.797436 2.546994 3.019468 46 H 4.247884 7.381621 6.215936 2.660787 3.061638 47 H 4.429020 8.571897 6.826816 3.898463 2.516649 48 H 3.068105 7.874335 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814396 10.102526 7.348755 5.443084 42 H 11.085499 12.244313 13.925665 11.587168 9.496212 43 H 9.711951 11.159200 13.134135 11.549266 9.234244 44 H 6.034591 7.108913 9.064588 8.301780 6.104170 45 H 4.819504 5.519771 7.341646 6.672075 4.591744 46 H 5.809219 6.874060 8.448862 6.369914 4.033742 47 H 5.372335 6.959533 8.856128 7.532495 5.145961 48 H 6.701109 8.107868 9.919503 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400044 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550421 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153411186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000103 -0.000001020 -0.000000739 2 9 -0.000000038 -0.000000155 -0.000000113 3 9 0.000000901 0.000001370 0.000000553 4 8 0.000000224 0.000000318 0.000000172 5 7 -0.000000655 0.000000109 0.000000685 6 7 -0.000000695 0.000000409 0.000000697 7 7 -0.000000684 0.000000675 0.000001268 8 7 0.000000077 -0.000000345 -0.000000400 9 7 -0.000000289 -0.000000161 -0.000000005 10 6 -0.000000852 0.000000727 0.000000950 11 6 -0.000000619 0.000000493 0.000000799 12 6 -0.000000385 -0.000000036 0.000000215 13 6 0.000000121 0.000000063 0.000000023 14 6 0.000000255 -0.000000240 -0.000000360 15 6 0.000000756 -0.000000091 -0.000000563 16 6 0.000000126 -0.000000507 -0.000000452 17 6 -0.000000274 -0.000001025 -0.000000692 18 6 -0.000000145 -0.000000635 -0.000000497 19 6 -0.000000191 -0.000000293 -0.000000024 20 6 -0.000000149 -0.000000564 -0.000000336 21 6 -0.000000426 -0.000000834 -0.000000387 22 6 -0.000000455 -0.000000738 -0.000000337 23 6 -0.000000197 -0.000000367 -0.000000154 24 6 0.000000080 -0.000000084 -0.000000096 25 6 0.000000113 -0.000000182 -0.000000248 26 6 0.000000267 0.000000379 0.000000115 27 6 0.000000525 0.000000752 0.000000289 28 6 0.000000692 0.000000981 0.000000386 29 6 0.000000596 0.000000853 0.000000308 30 6 0.000000370 0.000000450 0.000000137 31 6 0.000000223 0.000000222 0.000000035 32 1 -0.000001002 0.000000785 0.000001242 33 1 -0.000000644 0.000000468 0.000000682 34 1 0.000000161 0.000000190 0.000000008 35 1 0.000000155 -0.000000418 -0.000000452 36 1 -0.000000338 -0.000001307 -0.000000862 37 1 -0.000000587 -0.000001130 -0.000000560 38 1 -0.000000645 -0.000000956 -0.000000373 39 1 0.000000242 0.000000211 0.000000017 40 1 0.000000286 0.000000043 -0.000000170 41 1 0.000000578 0.000000880 0.000000357 42 1 0.000000737 0.000001037 0.000000381 43 1 0.000000302 0.000000325 0.000000070 44 1 -0.000000519 -0.000000199 0.000000131 45 1 -0.000000536 -0.000000257 0.000000143 46 1 0.000000875 0.000000088 -0.000000479 47 1 0.000000871 -0.000000346 -0.000000841 48 1 0.000000895 0.000000064 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000021 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 88 DE= -7.46D-11 DEPred=-3.95D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00237 0.00312 0.00367 0.00774 Eigenvalues --- 0.00935 0.01006 0.01369 0.01527 0.01653 Eigenvalues --- 0.01804 0.01888 0.02035 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02255 0.02264 0.02272 0.02290 0.02395 Eigenvalues --- 0.02427 0.02495 0.02627 0.03166 0.04457 Eigenvalues --- 0.04756 0.04873 0.05156 0.05443 0.05572 Eigenvalues --- 0.05623 0.06049 0.06526 0.06892 0.07373 Eigenvalues --- 0.07923 0.08355 0.08957 0.09628 0.12708 Eigenvalues --- 0.14958 0.15360 0.15861 0.15925 0.15939 Eigenvalues --- 0.15987 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16016 0.16111 0.16123 0.16854 0.18817 Eigenvalues --- 0.19383 0.19870 0.21153 0.21843 0.21950 Eigenvalues --- 0.22239 0.22906 0.22969 0.23548 0.23732 Eigenvalues --- 0.23947 0.24511 0.24632 0.24920 0.24961 Eigenvalues --- 0.25042 0.25144 0.25448 0.25867 0.26760 Eigenvalues --- 0.28192 0.29299 0.30425 0.30701 0.31721 Eigenvalues --- 0.33201 0.33900 0.33950 0.34456 0.34519 Eigenvalues --- 0.34605 0.34708 0.34811 0.35201 0.35338 Eigenvalues --- 0.35420 0.35472 0.35484 0.35505 0.35545 Eigenvalues --- 0.35776 0.35967 0.36152 0.36267 0.36873 Eigenvalues --- 0.39251 0.39816 0.41399 0.42270 0.42415 Eigenvalues --- 0.43131 0.44445 0.45380 0.45627 0.46795 Eigenvalues --- 0.47003 0.47146 0.47627 0.47945 0.48193 Eigenvalues --- 0.48217 0.49068 0.50203 0.51121 0.51936 Eigenvalues --- 0.52744 0.53831 0.54579 0.56379 0.59565 Eigenvalues --- 0.63762 0.67354 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.50344715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86430 0.13570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 -0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91282 0.00000 -0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 0.00000 1.89670 A21 1.91951 0.00000 -0.00000 0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A43 2.10796 0.00000 -0.00000 0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A50 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 0.00000 2.09765 A53 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.970384D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393041 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191252 5.098503 6 7 0 2.098569 10.919093 5.979715 7 7 0 2.727766 12.578478 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758852 4.215560 11.981486 10 6 0 3.039448 11.775689 5.626278 11 6 0 1.508615 12.177241 4.271046 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335517 4.372092 15 6 0 -1.353004 7.109453 3.452107 16 6 0 -1.469538 7.890084 5.802523 17 6 0 -2.182037 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977924 4.697883 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112221 6.373133 10.060941 22 6 0 0.817153 5.799508 10.912012 23 6 0 2.015261 5.289624 10.393449 24 6 0 2.268014 5.364683 9.017977 25 6 0 1.329351 5.937626 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984008 11.826386 6.150802 33 1 0 0.881844 12.566872 3.480835 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732092 7.071780 8.952308 37 1 0 -1.024534 6.785494 10.479745 38 1 0 0.627213 5.750513 11.978818 39 1 0 3.196443 4.971488 8.617814 40 1 0 1.520097 5.990616 7.108879 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430102 10.843367 -0.980665 43 1 0 -1.602562 11.481863 0.373419 44 1 0 -0.937595 11.088656 4.821832 45 1 0 -0.264827 10.108362 6.138164 46 1 0 -0.464713 6.500489 3.634449 47 1 0 -2.240783 6.497989 3.633348 48 1 0 -1.355311 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201975 6.229332 3.087746 1.348211 7 N 7.617666 5.368585 5.632447 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344968 12.690846 13.175349 9.030891 10.150112 10 C 7.183262 5.873630 6.196094 4.046332 2.079170 11 C 6.594935 4.059617 5.214794 3.773699 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784343 4.085920 5.319628 19 C 8.185959 11.573504 12.272709 7.996027 9.149147 20 C 3.980823 7.627110 9.487869 4.765582 6.028468 21 C 4.697831 8.716332 10.843328 6.088784 7.024710 22 C 6.071533 9.943523 11.643311 6.976338 7.934520 23 C 6.761467 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306077 9.926468 5.622808 7.116195 25 C 4.977434 7.985130 8.984955 4.484007 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961160 6.948736 6.857899 4.775333 3.121048 33 H 6.793477 3.460638 4.977407 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828127 37 H 4.422072 8.723779 11.369346 6.590001 7.276456 38 H 6.770049 10.806073 12.691776 7.998590 8.785128 39 H 7.118074 9.748714 9.769027 5.809870 7.443299 40 H 4.919146 7.364779 7.974890 3.631077 5.590365 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156942 2.309377 6.129582 3.357636 2.073869 45 H 3.483359 3.833424 6.766256 2.730059 2.039104 46 H 4.209354 4.649949 5.476541 2.608508 5.161662 47 H 3.466503 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401528 0.000000 9 N 9.149599 11.217059 7.629068 0.000000 10 C 1.320578 1.357134 5.698271 9.902615 0.000000 11 C 2.202392 1.319530 5.646973 11.309414 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356447 6.767157 16 C 4.683767 6.410880 1.303407 8.889194 5.954825 17 C 5.986429 8.013304 2.305159 7.757096 7.302856 18 C 5.199791 7.333548 1.377326 6.859996 6.501422 19 C 8.212898 10.341288 6.483990 1.162038 9.051949 20 C 5.586505 7.825179 2.460863 5.391117 6.800045 21 C 6.496903 8.754503 3.730217 4.829993 7.667259 22 C 7.223554 9.472724 4.874598 3.508028 8.282048 23 C 7.153944 9.352101 5.086559 2.591445 8.114427 24 C 6.333342 8.483464 4.247802 3.510765 7.293815 25 C 5.497774 7.681055 2.867047 4.833027 6.595669 26 C 4.046132 4.374286 4.428893 11.355113 4.672015 27 C 4.424979 4.466750 5.189291 11.529596 4.794667 28 C 5.516544 5.054141 6.538650 12.845460 5.653726 29 C 6.208662 5.531391 7.209826 13.931130 6.336015 30 C 5.945531 5.452622 6.688143 13.797030 6.243184 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311780 9.590217 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201824 4.964689 1.937980 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903585 3.348550 7.711438 8.154748 37 H 6.862265 9.081651 4.070842 5.633877 8.060654 38 H 8.054089 10.286632 5.833980 3.487585 9.081652 39 H 6.598401 8.626187 4.888258 3.493139 7.434453 40 H 5.089157 7.160090 2.518053 5.648465 6.162272 41 H 4.207385 4.510713 4.934044 10.724498 4.581890 42 H 7.157960 6.259526 8.283498 14.934047 7.164468 43 H 6.741338 6.134129 7.447121 14.706840 7.016204 44 H 3.253881 3.964115 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929861 2.987801 9.629769 6.638845 47 H 6.624317 7.908856 3.466988 10.530742 7.727013 48 H 6.082192 6.931858 4.177763 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347414 8.967274 8.931530 8.917521 9.256031 20 C 7.363527 5.360689 5.283152 4.931260 5.474573 21 C 8.356893 6.405047 6.528731 6.143631 6.764494 22 C 9.233419 7.485472 7.595820 7.341337 7.878814 23 C 9.229290 7.676554 7.630751 7.540171 7.927119 24 C 8.337925 6.830247 6.598504 6.595054 6.865486 25 C 7.362401 5.630372 5.342175 5.233173 5.556339 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768241 4.659179 29 C 4.692150 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865851 5.897355 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168082 1.093867 2.154942 36 H 8.121795 5.739948 5.873587 4.948500 5.670583 37 H 8.604401 6.557634 6.819663 6.309630 7.042764 38 H 10.074198 8.348347 8.558688 8.273509 8.858486 39 H 8.582892 7.287343 6.940341 7.071508 7.207835 40 H 6.806449 5.139059 4.622437 4.606707 4.783145 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734755 7.891970 7.002995 8.833018 7.088808 33 H 5.726393 7.627614 7.211636 11.267998 8.068058 34 H 2.449424 4.198629 3.183606 7.107943 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740042 2.728142 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627681 9.867904 44 H 3.387562 5.143030 5.010753 9.886220 6.130935 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764271 4.797621 4.187033 8.566520 5.081476 47 H 2.690366 4.481633 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037084 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066754 28 C 10.089817 11.000323 10.734774 9.492230 8.429255 29 C 10.846843 11.857046 11.718213 10.530604 9.386338 30 C 10.325541 11.435316 11.459011 10.365925 9.133222 31 C 8.970774 10.103978 10.188216 9.146911 7.882890 32 H 7.861695 8.307909 8.037741 7.274540 6.769168 33 H 9.091115 10.051060 10.100852 9.189828 8.135192 34 H 5.119827 6.011385 5.855897 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056709 8.683341 7.410337 6.424791 42 H 11.924519 12.923857 12.756459 11.548451 10.425888 43 H 11.052977 12.214996 12.322073 11.275177 10.009878 44 H 7.096876 8.254969 8.566857 7.787646 6.550966 45 H 5.418801 6.521237 6.821033 6.100090 4.907617 46 H 6.437412 7.422768 7.300723 6.143307 4.914377 47 H 6.772024 7.925768 8.079173 7.113920 5.803920 48 H 7.827755 8.929298 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471283 7.242286 7.251118 33 H 3.123096 3.608467 4.018141 4.037120 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338193 9.148772 10.518082 11.161018 10.515371 38 H 10.058904 10.640919 12.026483 12.853664 12.385891 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129891 7.470271 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737590 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956616 4.914222 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844007 8.692567 8.555326 5.240098 5.202169 37 H 9.137877 8.320807 9.275956 5.648728 6.813212 38 H 11.038847 9.063668 10.896941 7.035371 8.940037 39 H 9.445035 7.327757 9.457050 5.023225 8.080633 40 H 7.124020 6.406635 7.537719 2.760455 5.623170 41 H 3.368442 5.282100 4.153947 3.166231 4.518356 42 H 3.389593 8.028349 4.804115 6.929047 6.056313 43 H 2.135144 8.044042 4.123779 6.554277 4.566895 44 H 2.794773 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019466 46 H 4.247883 7.381621 6.215932 2.660789 3.061638 47 H 4.429020 8.571897 6.826815 3.898464 2.516649 48 H 3.068105 7.874336 5.718265 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348751 5.443079 42 H 11.085499 12.244316 13.925667 11.587165 9.496209 43 H 9.711952 11.159203 13.134137 11.549263 9.234241 44 H 6.034596 7.108919 9.064593 8.301776 6.104165 45 H 4.819506 5.519776 7.341650 6.672071 4.591739 46 H 5.809218 6.874060 8.448862 6.369917 4.033746 47 H 5.372333 6.959531 8.856127 7.532499 5.145965 48 H 6.701108 8.107867 9.919503 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153752633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2597 479. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000120 -0.000001000 -0.000000741 2 9 -0.000000048 -0.000000156 -0.000000116 3 9 0.000000908 0.000001373 0.000000549 4 8 0.000000205 0.000000327 0.000000171 5 7 -0.000000528 0.000000001 0.000000832 6 7 -0.000000692 0.000000455 0.000000552 7 7 -0.000000566 0.000000740 0.000001283 8 7 0.000000024 -0.000000330 -0.000000472 9 7 -0.000000294 -0.000000176 -0.000000005 10 6 -0.000000942 0.000000627 0.000001010 11 6 -0.000000800 0.000000519 0.000000791 12 6 -0.000000349 0.000000001 0.000000209 13 6 0.000000131 0.000000065 0.000000037 14 6 0.000000242 -0.000000257 -0.000000358 15 6 0.000000764 -0.000000105 -0.000000558 16 6 0.000000193 -0.000000553 -0.000000396 17 6 -0.000000305 -0.000000991 -0.000000686 18 6 -0.000000141 -0.000000623 -0.000000568 19 6 -0.000000440 -0.000000127 -0.000000257 20 6 -0.000000135 -0.000000567 -0.000000312 21 6 -0.000000376 -0.000000842 -0.000000271 22 6 -0.000000214 -0.000000812 -0.000000412 23 6 -0.000000157 -0.000000398 -0.000000081 24 6 0.000000032 -0.000000133 0.000000134 25 6 0.000000218 -0.000000263 -0.000000255 26 6 0.000000285 0.000000362 0.000000122 27 6 0.000000516 0.000000752 0.000000313 28 6 0.000000705 0.000000970 0.000000397 29 6 0.000000606 0.000000857 0.000000290 30 6 0.000000348 0.000000459 0.000000142 31 6 0.000000232 0.000000210 0.000000042 32 1 -0.000000977 0.000000792 0.000001239 33 1 -0.000000672 0.000000505 0.000000654 34 1 0.000000169 0.000000194 -0.000000009 35 1 0.000000153 -0.000000420 -0.000000453 36 1 -0.000000345 -0.000001308 -0.000000833 37 1 -0.000000599 -0.000001094 -0.000000568 38 1 -0.000000651 -0.000000920 -0.000000434 39 1 0.000000174 0.000000217 0.000000007 40 1 0.000000260 0.000000031 -0.000000177 41 1 0.000000570 0.000000887 0.000000353 42 1 0.000000739 0.000001040 0.000000373 43 1 0.000000297 0.000000326 0.000000068 44 1 -0.000000523 -0.000000205 0.000000135 45 1 -0.000000530 -0.000000241 0.000000107 46 1 0.000000863 0.000000097 -0.000000482 47 1 0.000000873 -0.000000346 -0.000000845 48 1 0.000000896 0.000000064 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000055 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 89 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00265 0.00319 0.00380 0.00777 Eigenvalues --- 0.00923 0.00992 0.01391 0.01499 0.01655 Eigenvalues --- 0.01805 0.01888 0.02035 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02293 0.02387 Eigenvalues --- 0.02441 0.02499 0.02628 0.03174 0.04440 Eigenvalues --- 0.04749 0.04918 0.05147 0.05429 0.05572 Eigenvalues --- 0.05619 0.06025 0.06514 0.06874 0.07196 Eigenvalues --- 0.07840 0.08345 0.08961 0.09623 0.12683 Eigenvalues --- 0.14900 0.15291 0.15840 0.15927 0.15935 Eigenvalues --- 0.15983 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16017 0.16106 0.16122 0.16855 0.18771 Eigenvalues --- 0.19390 0.19651 0.21224 0.21925 0.21996 Eigenvalues --- 0.22278 0.22912 0.22974 0.23581 0.23727 Eigenvalues --- 0.23949 0.24361 0.24621 0.24904 0.24959 Eigenvalues --- 0.25044 0.25161 0.25435 0.25865 0.26728 Eigenvalues --- 0.28152 0.29292 0.30417 0.30646 0.31512 Eigenvalues --- 0.33174 0.33902 0.34004 0.34454 0.34523 Eigenvalues --- 0.34596 0.34709 0.34809 0.35180 0.35338 Eigenvalues --- 0.35420 0.35472 0.35487 0.35503 0.35553 Eigenvalues --- 0.35759 0.35966 0.36135 0.36338 0.36945 Eigenvalues --- 0.39255 0.39865 0.41235 0.42033 0.42455 Eigenvalues --- 0.43080 0.44422 0.45329 0.45641 0.46793 Eigenvalues --- 0.46998 0.47141 0.47556 0.47832 0.48161 Eigenvalues --- 0.48199 0.49020 0.50205 0.50925 0.51432 Eigenvalues --- 0.52831 0.53866 0.54609 0.56357 0.59548 Eigenvalues --- 0.63761 0.67432 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.46799298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38516020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.933802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973216 6.686266 2 9 0 -2.017049 10.803550 2.800266 3 9 0 2.367697 9.393060 -0.053794 4 8 0 1.083271 8.432204 4.456985 5 7 0 1.115161 11.191260 5.098502 6 7 0 2.098574 10.919098 5.979694 7 7 0 2.727727 12.578519 4.577377 8 7 0 -0.484999 7.382048 6.489156 9 7 0 3.758836 4.215531 11.981486 10 6 0 3.039435 11.775714 5.626260 11 6 0 1.508576 12.177272 4.271059 12 6 0 -0.112516 10.433349 5.107235 13 6 0 -0.056898 9.194239 4.173445 14 6 0 -1.349248 8.335507 4.372088 15 6 0 -1.352985 7.109441 3.452106 16 6 0 -1.469532 7.890078 5.802520 17 6 0 -2.182029 7.279778 8.045880 18 6 0 -0.861743 7.036277 7.768035 19 6 0 2.977911 4.697860 11.268853 20 6 0 0.125392 6.445011 8.681239 21 6 0 -0.112197 6.373182 10.060947 22 6 0 0.817173 5.799551 10.912019 23 6 0 2.015253 5.289608 10.393450 24 6 0 2.267983 5.364615 9.017970 25 6 0 1.329326 5.937565 8.174884 26 6 0 0.057234 9.651101 2.724519 27 6 0 1.174582 9.305672 1.964309 28 6 0 1.282529 9.740942 0.652595 29 6 0 0.310030 10.521393 0.047568 30 6 0 -0.809289 10.873658 0.794004 31 6 0 -0.914873 10.437467 2.104076 32 1 0 3.984002 11.826413 6.150771 33 1 0 0.881789 12.566909 3.480864 34 1 0 0.929530 8.011447 5.323502 35 1 0 -2.212375 8.964064 4.134451 36 1 0 -2.732082 7.071801 8.952315 37 1 0 -1.024486 6.785590 10.479754 38 1 0 0.627252 5.750597 11.978830 39 1 0 3.196392 4.971375 8.617803 40 1 0 1.520052 5.990517 7.108866 41 1 0 1.954801 8.699947 2.408059 42 1 0 0.430110 10.843376 -0.980660 43 1 0 -1.602561 11.481858 0.373420 44 1 0 -0.937606 11.088642 4.821837 45 1 0 -0.264826 10.108354 6.138166 46 1 0 -0.464693 6.500481 3.634455 47 1 0 -2.240764 6.497975 3.633341 48 1 0 -1.355286 7.415899 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899450 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431350 3.904222 5.598975 2.832834 0.000000 6 N 5.897989 5.201967 6.229301 3.087737 1.348211 7 N 7.617647 5.368570 5.632452 4.462136 2.190075 8 N 2.554129 5.259445 7.415675 2.773448 4.359418 9 N 9.344966 12.690849 13.175358 9.030897 10.150137 10 C 7.183253 5.873617 6.196071 4.046337 2.079170 11 C 6.594910 4.059603 5.214813 3.773723 1.345978 12 C 4.082257 3.014365 5.819783 2.420189 1.442809 13 C 4.030440 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841395 15 C 3.714114 3.809503 5.599082 2.948699 5.046148 16 C 1.736434 4.219197 7.160984 2.936183 4.251363 17 C 1.713962 6.321444 9.527365 4.987027 5.904083 18 C 2.541438 6.340805 8.784345 4.085920 5.319628 19 C 8.185957 11.573506 12.272718 7.996032 9.149170 20 C 3.980823 7.627107 9.487873 4.765584 6.028476 21 C 4.697831 8.716313 10.843317 6.088769 7.024681 22 C 6.071533 9.943509 11.643303 6.976327 7.934501 23 C 6.761466 10.213690 11.229757 6.781307 7.979733 24 C 6.292356 9.306092 9.926491 5.622831 7.116250 25 C 4.977432 7.985146 8.984977 4.484032 6.091905 26 C 5.256059 2.374137 3.622685 2.353699 3.021107 27 C 6.417409 3.623392 2.346040 2.642861 3.658160 28 C 7.585880 4.077848 1.340745 4.028136 4.679479 29 C 7.827600 3.615557 2.348916 4.940199 5.158381 30 C 6.911240 2.342795 3.606130 4.791650 4.725789 31 C 5.591018 1.354064 4.064782 3.681009 3.695379 32 H 7.961156 6.948723 6.857863 4.775333 3.121048 33 H 6.793444 3.460623 4.977455 4.253139 2.136265 34 H 4.123365 4.779633 5.735198 0.975461 3.193164 35 H 2.838202 2.280769 6.221133 3.353831 4.118531 36 H 2.449563 7.230831 10.606884 6.051083 6.828111 37 H 4.422074 8.723745 11.369320 6.589972 7.276393 38 H 6.770050 10.806050 12.691759 7.998571 8.785089 39 H 7.118071 9.748741 9.769065 5.809907 7.443384 40 H 4.919141 7.364809 7.974930 3.631128 5.590459 41 H 6.557861 4.511603 2.590678 2.242621 3.761664 42 H 8.861466 4.503951 2.591667 5.984008 6.127522 43 H 7.349184 2.553719 4.506500 5.761040 5.458650 44 H 4.156911 2.309378 6.129585 3.357636 2.073867 45 H 3.483340 3.833427 6.766254 2.730057 2.039105 46 H 4.209364 4.649955 5.476553 2.608506 5.161665 47 H 3.466523 4.391132 6.573766 3.933044 5.952802 48 H 4.608326 3.474446 4.879195 3.346266 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409662 6.401548 0.000000 9 N 9.149633 11.217111 7.629067 0.000000 10 C 1.320578 1.357134 5.698291 9.902666 0.000000 11 C 2.202392 1.319530 5.646987 11.309450 2.083590 12 C 2.426119 3.598539 3.370295 10.045097 3.464986 13 C 3.299049 4.401209 2.971502 10.015631 4.285086 14 C 4.598566 5.887870 2.477496 10.048366 5.715637 15 C 5.728476 6.915870 3.170392 10.356436 6.767156 16 C 4.683773 6.410884 1.303407 8.889193 5.954832 17 C 5.986429 8.013293 2.305160 7.757093 7.302855 18 C 5.199801 7.333555 1.377326 6.859995 6.501435 19 C 8.212931 10.341335 6.483989 1.162038 9.051997 20 C 5.586523 7.825199 2.460863 5.391116 6.800069 21 C 6.496883 8.754480 3.730213 4.829992 7.667241 22 C 7.223543 9.472714 4.874594 3.508028 8.282042 23 C 7.153973 9.352141 5.086558 2.591444 8.114469 24 C 6.333411 8.483551 4.247805 3.510764 7.293903 25 C 5.497843 7.681136 2.867052 4.833026 6.595752 26 C 4.046114 4.374287 4.428895 11.355119 4.672002 27 C 4.424954 4.466756 5.189294 11.529603 4.794650 28 C 5.516517 5.054142 6.538652 12.845467 5.653703 29 C 6.208637 5.531383 7.209827 13.931137 6.335991 30 C 5.945511 5.452609 6.688143 13.797035 6.243163 31 C 4.932873 4.895902 5.361837 12.574548 5.461981 32 H 2.099364 2.149293 6.311803 9.590279 1.081614 33 H 3.231099 2.147083 6.148229 12.259017 3.143908 34 H 3.201825 4.964711 1.937985 8.169621 4.325860 35 H 5.080488 6.137188 3.321331 10.944400 6.141041 36 H 6.853714 8.903569 3.348550 7.711432 8.154744 37 H 6.862210 9.081585 4.070833 5.633878 8.060595 38 H 8.054056 10.286594 5.833975 3.487585 9.081619 39 H 6.598502 8.626315 4.888263 3.493138 7.434580 40 H 5.089266 7.160215 2.518061 5.648465 6.162398 41 H 4.207359 4.510729 4.934048 10.724507 4.581876 42 H 7.157935 6.259516 8.283499 14.934054 7.164442 43 H 6.741320 6.134111 7.447120 14.706845 7.016182 44 H 3.253884 3.964109 4.089456 10.979836 4.115340 45 H 2.503612 4.182481 2.757610 9.222776 3.736345 46 H 5.620913 6.929877 2.987790 9.629753 6.638847 47 H 6.624315 7.908863 3.466983 10.530730 7.727015 48 H 6.082180 6.931863 4.177756 11.319908 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370270 1.552562 0.000000 14 C 4.789209 2.543794 1.564305 0.000000 15 C 5.877255 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503000 2.479399 17 C 7.201062 4.781583 4.814260 3.912140 4.671091 18 C 6.654103 4.379646 4.269151 3.668530 4.344412 19 C 10.347447 8.967280 8.931534 8.917519 9.256020 20 C 7.363538 5.360686 5.283152 4.931260 5.474568 21 C 8.356864 6.405016 6.528714 6.143625 6.764497 22 C 9.233402 7.485448 7.595807 7.341332 7.878814 23 C 9.229317 7.676558 7.630754 7.540170 7.927110 24 C 8.337994 6.830278 6.598524 6.595057 6.865469 25 C 7.362467 5.630405 5.342196 5.233177 5.556322 26 C 3.298441 2.513575 1.523527 2.534455 2.996354 27 C 3.698477 3.578583 2.531648 3.620543 3.664091 28 C 4.368075 4.719046 3.806486 4.768241 4.659183 29 C 4.692155 5.078043 4.349579 5.121794 5.098815 30 C 4.377421 4.391278 3.848008 4.420006 4.640091 31 C 3.687253 3.108496 2.562035 3.122626 3.617303 32 H 3.127963 4.450962 5.212200 6.617680 7.616827 33 H 1.081244 2.861084 3.568712 4.865857 5.897372 34 H 4.335554 2.645420 1.922152 2.490589 3.086359 35 H 4.918216 2.741262 2.168083 1.093866 2.154941 36 H 8.121771 5.739928 5.873581 4.948501 5.670593 37 H 8.604332 6.557576 6.819630 6.309619 7.042771 38 H 10.074156 8.348309 8.558666 8.273502 8.858489 39 H 8.582997 7.287395 6.940374 7.071514 7.207813 40 H 6.806557 5.139122 4.622478 4.606714 4.783119 41 H 3.970097 3.816285 2.721735 3.860954 3.815912 42 H 5.524755 6.125767 5.433381 6.173122 6.063919 43 H 5.035311 5.072337 4.697070 5.094412 5.353375 44 H 2.733547 1.091619 2.187424 2.819836 4.228800 45 H 3.303251 1.091623 2.176917 2.727268 4.170430 46 H 6.043593 4.214329 2.777255 2.166532 1.092312 47 H 6.835104 4.710517 3.511528 2.171882 1.093110 48 H 5.861851 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736330 6.608997 5.697970 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719908 3.027642 2.501792 3.716787 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539504 4.941196 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241342 5.754900 10.299058 6.765070 27 C 4.871048 7.235785 6.555914 10.538428 7.375726 28 C 6.125460 8.527670 7.908388 11.874844 8.755641 29 C 6.573441 8.982840 8.551298 12.920850 9.549412 30 C 5.867104 8.209147 7.960236 12.736005 9.093680 31 C 4.524966 6.847022 6.606916 11.493040 7.764079 32 H 6.734765 7.891975 7.003013 8.833076 7.088838 33 H 5.726391 7.627589 7.211632 11.268027 8.068065 34 H 2.449426 4.198629 3.183608 7.107948 3.791406 35 H 2.118423 4.258758 4.329377 9.799962 5.699480 36 H 3.490676 1.080480 2.214035 6.603482 2.937943 37 H 4.826436 2.740049 2.728140 4.582628 2.161682 38 H 6.864452 5.069374 4.647675 2.671688 3.407078 39 H 6.181868 5.880751 4.631888 2.674063 3.406856 40 H 3.775247 4.030583 2.683481 4.593670 2.150349 41 H 4.889203 7.135493 6.279336 9.776355 6.912616 42 H 7.638202 10.049922 9.628216 13.939484 10.620299 43 H 6.511045 8.766977 8.659811 13.627685 9.867902 44 H 3.387551 5.143004 5.010739 9.886222 6.130926 45 H 2.546513 3.913551 3.528518 8.130973 4.476557 46 H 2.764270 4.797627 4.187029 8.566505 5.081468 47 H 2.690369 4.481647 4.391715 9.422103 5.575192 48 H 3.434142 5.704557 5.400856 10.235442 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037203 9.080039 9.037088 7.928991 6.716774 27 C 8.706942 9.616763 9.374748 8.153624 7.066777 28 C 10.089804 11.000313 10.734780 9.492252 8.429276 29 C 10.846829 11.857035 11.718218 10.530625 9.386358 30 C 10.325525 11.435304 11.459014 10.365943 9.133241 31 C 8.970757 10.103964 10.188218 9.146929 7.882909 32 H 7.861682 8.307909 8.037793 7.274640 6.769260 33 H 9.091081 10.051039 10.100876 9.189892 8.135252 34 H 5.119814 6.011375 5.855901 4.737749 3.548409 35 H 6.800499 8.070176 8.399377 7.541777 6.166721 36 H 2.929323 4.249268 5.271648 5.283886 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156219 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261538 9.056701 8.683348 7.410361 6.424815 42 H 11.924505 12.923846 12.756464 11.548471 10.425908 43 H 11.052960 12.214982 12.322075 11.275194 10.009894 44 H 7.096840 8.254941 8.566857 7.787671 6.550992 45 H 5.418765 6.521209 6.821034 6.100118 4.907649 46 H 6.437412 7.422764 7.300710 6.143285 4.914355 47 H 6.772037 7.925776 8.079164 7.113897 5.803896 48 H 7.827755 8.929295 8.928934 7.816082 6.534910 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647184 5.636794 6.471251 7.242254 7.251092 33 H 3.123121 3.608509 4.018183 4.037148 3.598063 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095581 36 H 7.295102 8.311704 9.598269 10.022407 9.203765 37 H 8.338162 9.148744 10.518055 11.160989 10.515340 38 H 10.058883 10.640900 12.026464 12.853643 12.385869 39 H 8.153829 8.194072 9.479249 10.610500 10.587457 40 H 5.895949 6.129932 7.470310 8.476729 8.315551 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320663 3.653178 4.737601 5.443683 5.226049 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663568 3.188117 3.927910 4.238671 3.852752 31 32 33 34 35 31 C 0.000000 32 H 6.504144 0.000000 33 H 3.107742 4.159383 0.000000 34 H 4.433068 4.956626 4.914248 0.000000 35 H 2.824331 7.117140 4.793904 3.491832 0.000000 36 H 7.843999 8.692570 8.555293 5.240098 5.202170 37 H 9.137844 8.320754 9.275882 5.648703 6.813201 38 H 11.038825 9.063641 10.896896 7.035354 8.940031 39 H 9.445066 7.327900 9.457149 5.023257 8.080642 40 H 7.124054 6.406768 7.537819 2.760507 5.623179 41 H 3.368442 5.282078 4.153994 3.166231 4.518356 42 H 3.389593 8.028314 4.804142 6.929047 6.056310 43 H 2.135144 8.044016 4.123777 6.554277 4.566892 44 H 2.794775 5.150980 2.700681 3.634143 2.571258 45 H 4.099361 4.583058 3.797430 2.546995 3.019474 46 H 4.247891 7.381619 6.215960 2.660782 3.061639 47 H 4.429022 8.571897 6.826826 3.898462 2.516647 48 H 3.068111 7.874324 5.718285 3.755432 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308868 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298452 4.957222 4.301647 0.000000 40 H 4.759005 4.297640 4.956935 2.475006 0.000000 41 H 8.212491 8.814373 10.102510 7.348790 5.443125 42 H 11.085496 12.244287 13.925647 11.587199 9.496244 43 H 9.711943 11.159170 13.134114 11.549293 9.234271 44 H 6.034567 7.108856 9.064550 8.301822 6.104217 45 H 4.819485 5.519712 7.341608 6.672119 4.591800 46 H 5.809225 6.874066 8.448863 6.369887 4.033710 47 H 5.372350 6.959556 8.856143 7.532464 5.145923 48 H 6.701118 8.107871 9.919503 8.081760 5.695845 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492227 6.400054 6.061617 4.762851 4.396051 47 H 4.894156 6.877869 5.989447 4.917822 4.818020 48 H 3.550419 5.136700 4.551169 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150878053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000021 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2452 2210. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000032 -0.000000992 -0.000000749 2 9 0.000000022 -0.000000165 -0.000000131 3 9 0.000000867 0.000001376 0.000000574 4 8 0.000000323 0.000000511 -0.000000156 5 7 -0.000000587 0.000000721 0.000000265 6 7 -0.000000804 0.000000094 0.000001041 7 7 -0.000001261 0.000000657 0.000000907 8 7 0.000000186 -0.000000439 -0.000000140 9 7 -0.000000166 -0.000000229 0.000000110 10 6 -0.000000660 0.000000766 0.000001061 11 6 -0.000000457 0.000000412 0.000000747 12 6 -0.000000439 -0.000000042 0.000000184 13 6 0.000000030 0.000000095 -0.000000046 14 6 0.000000314 -0.000000283 -0.000000449 15 6 0.000000699 -0.000000079 -0.000000577 16 6 -0.000000227 -0.000000385 -0.000000572 17 6 -0.000000057 -0.000001092 -0.000000805 18 6 -0.000000019 -0.000000739 -0.000000189 19 6 -0.000000122 -0.000000345 0.000000043 20 6 -0.000000115 -0.000000533 -0.000000549 21 6 -0.000000443 -0.000000837 -0.000000646 22 6 -0.000000715 -0.000000633 -0.000000248 23 6 -0.000000153 -0.000000378 -0.000000239 24 6 0.000000067 -0.000000033 -0.000000331 25 6 -0.000000161 -0.000000014 -0.000000114 26 6 0.000000260 0.000000334 0.000000128 27 6 0.000000509 0.000000775 0.000000268 28 6 0.000000646 0.000001036 0.000000306 29 6 0.000000634 0.000000807 0.000000376 30 6 0.000000399 0.000000444 0.000000143 31 6 0.000000163 0.000000229 0.000000024 32 1 -0.000000912 0.000000773 0.000001307 33 1 -0.000000452 0.000000343 0.000000960 34 1 0.000000049 0.000000027 0.000000334 35 1 0.000000214 -0.000000400 -0.000000416 36 1 -0.000000384 -0.000001277 -0.000000898 37 1 -0.000000576 -0.000001175 -0.000000514 38 1 -0.000000638 -0.000000980 -0.000000307 39 1 0.000000295 0.000000202 0.000000021 40 1 0.000000347 0.000000006 -0.000000123 41 1 0.000000586 0.000000856 0.000000379 42 1 0.000000731 0.000001030 0.000000411 43 1 0.000000324 0.000000313 0.000000069 44 1 -0.000000468 -0.000000246 0.000000210 45 1 -0.000000491 -0.000000307 0.000000157 46 1 0.000000902 0.000000079 -0.000000474 47 1 0.000000880 -0.000000356 -0.000000849 48 1 0.000000888 0.000000072 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000076 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 90 DE= 5.59D-11 DEPred=-1.93D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00278 0.00315 0.00379 0.00773 Eigenvalues --- 0.00912 0.00999 0.01359 0.01530 0.01653 Eigenvalues --- 0.01805 0.01887 0.02036 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02264 0.02272 0.02291 0.02394 Eigenvalues --- 0.02426 0.02495 0.02627 0.03163 0.04427 Eigenvalues --- 0.04737 0.04883 0.05163 0.05449 0.05572 Eigenvalues --- 0.05618 0.06054 0.06525 0.06872 0.07363 Eigenvalues --- 0.07920 0.08355 0.08955 0.09613 0.12689 Eigenvalues --- 0.14903 0.15311 0.15802 0.15926 0.15940 Eigenvalues --- 0.15987 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16018 0.16106 0.16123 0.16844 0.18880 Eigenvalues --- 0.19384 0.19771 0.21129 0.21677 0.21953 Eigenvalues --- 0.22269 0.22912 0.22968 0.23545 0.23729 Eigenvalues --- 0.23950 0.24401 0.24629 0.24914 0.24955 Eigenvalues --- 0.25041 0.25143 0.25444 0.25868 0.26719 Eigenvalues --- 0.28137 0.29309 0.30418 0.30661 0.31761 Eigenvalues --- 0.33218 0.33820 0.33923 0.34461 0.34519 Eigenvalues --- 0.34590 0.34710 0.34810 0.35218 0.35337 Eigenvalues --- 0.35420 0.35474 0.35484 0.35504 0.35547 Eigenvalues --- 0.35775 0.35966 0.36148 0.36275 0.36830 Eigenvalues --- 0.39241 0.39838 0.41287 0.42353 0.42424 Eigenvalues --- 0.42986 0.44443 0.45144 0.45622 0.46789 Eigenvalues --- 0.46999 0.47184 0.47586 0.48030 0.48183 Eigenvalues --- 0.48340 0.49019 0.50127 0.51254 0.51553 Eigenvalues --- 0.52908 0.53834 0.54569 0.56278 0.59488 Eigenvalues --- 0.63607 0.66848 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.22560538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30192362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84335 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86112 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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D29 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90270 -0.00000 0.00000 -0.00001 -0.00001 0.90269 D31 3.02132 0.00000 0.00000 -0.00001 -0.00001 3.02132 D32 -1.14871 -0.00000 0.00000 -0.00001 -0.00001 -1.14872 D33 3.03513 -0.00000 0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 -0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 0.00000 -0.00001 -0.00001 0.98372 D36 -1.15919 0.00000 0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07260 -0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04400 0.00000 0.00000 -0.00001 -0.00001 -1.04401 D40 1.08436 -0.00000 0.00000 -0.00001 -0.00001 1.08435 D41 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D42 3.12476 -0.00000 0.00000 -0.00001 -0.00001 3.12475 D43 -1.03006 -0.00000 0.00000 -0.00001 -0.00001 -1.03007 D44 1.03396 0.00000 0.00000 -0.00001 -0.00001 1.03395 D45 1.01931 -0.00000 0.00000 -0.00001 -0.00001 1.01930 D46 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 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0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.011570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973201 6.686265 2 9 0 -2.017047 10.803563 2.800270 3 9 0 2.367675 9.393033 -0.053808 4 8 0 1.083265 8.432206 4.456985 5 7 0 1.115179 11.191254 5.098500 6 7 0 2.098570 10.919102 5.979719 7 7 0 2.727773 12.578478 4.577371 8 7 0 -0.485000 7.382063 6.489162 9 7 0 3.758849 4.215558 11.981489 10 6 0 3.039450 11.775697 5.626281 11 6 0 1.508624 12.177238 4.271038 12 6 0 -0.112508 10.433359 5.107232 13 6 0 -0.056900 9.194244 4.173445 14 6 0 -1.349254 8.335521 4.372094 15 6 0 -1.353006 7.109457 3.452109 16 6 0 -1.469537 7.890087 5.802525 17 6 0 -2.182038 7.279758 8.045876 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977922 4.697882 11.268854 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112227 6.373121 10.060940 22 6 0 0.817146 5.799496 10.912012 23 6 0 2.015260 5.289623 10.393451 24 6 0 2.268019 5.364692 9.017980 25 6 0 1.329356 5.937635 8.174894 26 6 0 0.057229 9.651101 2.724517 27 6 0 1.174569 9.305661 1.964302 28 6 0 1.282514 9.740925 0.652586 29 6 0 0.310016 10.521383 0.047562 30 6 0 -0.809295 10.873657 0.794002 31 6 0 -0.914876 10.437470 2.104076 32 1 0 3.984007 11.826397 6.150810 33 1 0 0.881857 12.566862 3.480821 34 1 0 0.929523 8.011451 5.323503 35 1 0 -2.212378 8.964085 4.134462 36 1 0 -2.732095 7.071771 8.952305 37 1 0 -1.024544 6.785473 10.479743 38 1 0 0.627201 5.750492 11.978816 39 1 0 3.196452 4.971507 8.617818 40 1 0 1.520107 5.990634 7.108883 41 1 0 1.954786 8.699932 2.408051 42 1 0 0.430094 10.843361 -0.980667 43 1 0 -1.602566 11.481861 0.373420 44 1 0 -0.937591 11.088659 4.821834 45 1 0 -0.264820 10.108365 6.138164 46 1 0 -0.464715 6.500493 3.634448 47 1 0 -2.240785 6.497994 3.633351 48 1 0 -1.355315 7.415917 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240280 4.787499 0.000000 5 N 5.431375 3.904229 5.598984 2.832827 0.000000 6 N 5.897999 5.201975 6.229345 3.087752 1.348210 7 N 7.617673 5.368586 5.632454 4.462115 2.190074 8 N 2.554128 5.259444 7.415673 2.773446 4.359409 9 N 9.344967 12.690846 13.175355 9.030893 10.150117 10 C 7.183267 5.873631 6.196110 4.046337 2.079169 11 C 6.594943 4.059617 5.214792 3.773695 1.345978 12 C 4.082283 3.014364 5.819786 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841394 15 C 3.714098 3.809496 5.599074 2.948704 5.046147 16 C 1.736433 4.219199 7.160982 2.936183 4.251365 17 C 1.713962 6.321456 9.527365 4.987031 5.904105 18 C 2.541438 6.340810 8.784345 4.085921 5.319633 19 C 8.185958 11.573503 12.272715 7.996028 9.149151 20 C 3.980823 7.627109 9.487872 4.765584 6.028474 21 C 4.697829 8.716334 10.843335 6.088789 7.024723 22 C 6.071531 9.943525 11.643318 6.976342 7.934532 23 C 6.761467 10.213688 11.229754 6.781303 7.979718 24 C 6.292359 9.306074 9.926469 5.622807 7.116191 25 C 4.977434 7.985127 8.984955 4.484004 6.091845 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642863 3.658167 28 C 7.585881 4.077848 1.340744 4.028138 4.679488 29 C 7.827603 3.615557 2.348916 4.940201 5.158390 30 C 6.911246 2.342795 3.606129 4.791650 4.725798 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961164 6.948737 6.857920 4.775341 3.121047 33 H 6.793485 3.460638 4.977393 4.253098 2.136264 34 H 4.123365 4.779630 5.735200 0.975461 3.193156 35 H 2.838205 2.280767 6.221132 3.353831 4.118529 36 H 2.449561 7.230844 10.606884 6.051088 6.828138 37 H 4.422070 8.723784 11.369354 6.590008 7.276475 38 H 6.770047 10.806076 12.691785 7.998596 8.785145 39 H 7.118074 9.748708 9.769026 5.809865 7.443289 40 H 4.919147 7.364773 7.974887 3.631069 5.590353 41 H 6.557861 4.511602 2.590678 2.242623 3.761668 42 H 8.861469 4.503951 2.591667 5.984009 6.127532 43 H 7.349192 2.553720 4.506499 5.761040 5.458660 44 H 4.156947 2.309377 6.129585 3.357636 2.073870 45 H 3.483367 3.833423 6.766257 2.730056 2.039104 46 H 4.209351 4.649946 5.476537 2.608510 5.161662 47 H 3.466496 4.391128 6.573758 3.933047 5.952801 48 H 4.608311 3.474436 4.879191 3.346277 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401529 0.000000 9 N 9.149605 11.217064 7.629068 0.000000 10 C 1.320579 1.357134 5.698274 9.902621 0.000000 11 C 2.202393 1.319529 5.646974 11.309418 2.083590 12 C 2.426118 3.598539 3.370295 10.045092 3.464985 13 C 3.299061 4.401203 2.971500 10.015628 4.285091 14 C 4.598569 5.887866 2.477497 10.048369 5.715638 15 C 5.728488 6.915862 3.170401 10.356449 6.767162 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986437 8.013314 2.305160 7.757094 7.302865 18 C 5.199797 7.333553 1.377326 6.859996 6.501427 19 C 8.212904 10.341292 6.483990 1.162038 9.051955 20 C 5.586512 7.825185 2.460863 5.391117 6.800051 21 C 6.496917 8.754518 3.730218 4.829992 7.667274 22 C 7.223567 9.472738 4.874598 3.508028 8.282062 23 C 7.153951 9.352105 5.086559 2.591445 8.114433 24 C 6.333341 8.483459 4.247802 3.510765 7.293812 25 C 5.497772 7.681050 2.867047 4.833027 6.595666 26 C 4.046138 4.374289 4.428893 11.355116 4.672022 27 C 4.424990 4.466755 5.189292 11.529600 4.794679 28 C 5.516556 5.054148 6.538651 12.845465 5.653739 29 C 6.208670 5.531397 7.209826 13.931134 6.336025 30 C 5.945536 5.452627 6.688142 13.797032 6.243191 31 C 4.932892 4.895916 5.361835 12.574545 5.462003 32 H 2.099364 2.149293 6.311783 9.590224 1.081614 33 H 3.231098 2.147082 6.148216 12.258986 3.143907 34 H 3.201831 4.964690 1.937980 8.169619 4.325854 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853725 8.903597 3.348551 7.711437 8.154758 37 H 6.862284 9.081673 4.070843 5.633876 8.060674 38 H 8.054106 10.286651 5.833980 3.487585 9.081671 39 H 6.598394 8.626175 4.888257 3.493141 7.434443 40 H 5.089148 7.160076 2.518051 5.648465 6.162261 41 H 4.207398 4.510718 4.934045 10.724504 4.581903 42 H 7.157969 6.259532 8.283498 14.934051 7.164479 43 H 6.741341 6.134134 7.447120 14.706842 7.016209 44 H 3.253878 3.964116 4.089459 10.979833 4.115339 45 H 2.503599 4.182480 2.757608 9.222773 3.736337 46 H 5.620928 6.929862 2.987803 9.629772 6.638851 47 H 6.624321 7.908857 3.466989 10.530742 7.727017 48 H 6.082199 6.931860 4.177765 11.319925 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965331 2.519974 1.503001 2.479399 17 C 7.201090 4.781608 4.814269 3.912139 4.671081 18 C 6.654107 4.379659 4.269156 3.668531 4.344413 19 C 10.347418 8.967277 8.931531 8.917521 9.256033 20 C 7.363532 5.360693 5.283153 4.931261 5.474573 21 C 8.356907 6.405057 6.528736 6.143632 6.764494 22 C 9.233432 7.485480 7.595824 7.341337 7.878814 23 C 9.229294 7.676557 7.630752 7.540172 7.927121 24 C 8.337921 6.830245 6.598502 6.595054 6.865489 25 C 7.362396 5.630369 5.342172 5.233173 5.556342 26 C 3.298431 2.513576 1.523528 2.534454 2.996348 27 C 3.698457 3.578586 2.531648 3.620541 3.664084 28 C 4.368059 4.719048 3.806486 4.768239 4.659175 29 C 4.692150 5.078044 4.349579 5.121792 5.098805 30 C 4.377425 4.391278 3.848008 4.420004 4.640081 31 C 3.687258 3.108497 2.562035 3.122624 3.617294 32 H 3.127963 4.450960 5.212209 6.617682 7.616837 33 H 1.081243 2.861086 3.568690 4.865848 5.897347 34 H 4.335531 2.645419 1.922150 2.490588 3.086364 35 H 4.918217 2.741258 2.168082 1.093866 2.154941 36 H 8.121808 5.739956 5.873591 4.948499 5.670580 37 H 8.604423 6.557649 6.819670 6.309632 7.042762 38 H 10.074216 8.348359 8.558694 8.273510 8.858485 39 H 8.582880 7.287336 6.940336 7.071507 7.207840 40 H 6.806436 5.139051 4.622430 4.606706 4.783151 41 H 3.970069 3.816288 2.721735 3.860951 3.815907 42 H 5.524750 6.125768 5.433381 6.173119 6.063909 43 H 5.035322 5.072336 4.697070 5.094410 5.353365 44 H 2.733560 1.091619 2.187426 2.819841 4.228802 45 H 3.303255 1.091623 2.176916 2.727265 4.170430 46 H 6.043571 4.214330 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719913 3.027637 2.501792 3.716787 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241349 5.754903 10.299055 6.765071 27 C 4.871047 7.235788 6.555915 10.538425 7.375726 28 C 6.125459 8.527672 7.908389 11.874841 8.755641 29 C 6.573441 8.982844 8.551299 12.920847 9.549412 30 C 5.867104 8.209154 7.960238 12.736002 9.093681 31 C 4.524967 6.847030 6.606919 11.493037 7.764080 32 H 6.734759 7.891977 7.003000 8.833024 7.088814 33 H 5.726394 7.627624 7.211640 11.268000 8.068062 34 H 2.449424 4.198631 3.183608 7.107945 3.791405 35 H 2.118423 4.258760 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603487 2.937946 37 H 4.826443 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593669 2.150349 41 H 4.889201 7.135494 6.279335 9.776352 6.912615 42 H 7.638202 10.049925 9.628217 13.939481 10.620299 43 H 6.511046 8.766985 8.659814 13.627683 9.867904 44 H 3.387563 5.143036 5.010755 9.886220 6.130937 45 H 2.546518 3.913580 3.528532 8.130971 4.476566 46 H 2.764271 4.797619 4.187033 8.566523 5.081477 47 H 2.690365 4.481627 4.391710 9.422113 5.575193 48 H 3.434142 5.704547 5.400857 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080055 9.037086 7.928970 6.716751 27 C 8.706962 9.616780 9.374746 8.153602 7.066754 28 C 10.089823 11.000329 10.734778 9.492230 8.429254 29 C 10.846848 11.857051 11.718216 10.530604 9.386337 30 C 10.325544 11.435320 11.459013 10.365923 9.133220 31 C 8.970778 10.103981 10.188217 9.146909 7.882888 32 H 7.861709 8.307923 8.037748 7.274538 6.769165 33 H 9.091128 10.051071 10.100855 9.189822 8.135185 34 H 5.119832 6.011390 5.855899 4.737727 3.548382 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261556 9.056716 8.683345 7.410337 6.424790 42 H 11.924523 12.923862 12.756462 11.548451 10.425887 43 H 11.052980 12.214999 12.322073 11.275176 10.009875 44 H 7.096884 8.254975 8.566859 7.787642 6.550963 45 H 5.418810 6.521244 6.821034 6.100085 4.907612 46 H 6.437412 7.422769 7.300726 6.143312 4.914382 47 H 6.772020 7.925764 8.079172 7.113924 5.803923 48 H 7.827755 8.929298 8.928947 7.816102 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647210 5.636834 6.471300 7.242299 7.251127 33 H 3.123087 3.608455 4.018129 4.037109 3.598046 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758813 4.037038 4.994118 5.048802 4.095580 36 H 7.295109 8.311707 9.598271 10.022411 9.203772 37 H 8.338200 9.148780 10.518090 11.161024 10.515377 38 H 10.058910 10.640927 12.026491 12.853670 12.385896 39 H 8.153792 8.194033 9.479211 10.610463 10.587422 40 H 5.895905 6.129886 7.470268 8.476689 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967092 4.035606 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320652 3.653164 4.737585 5.443668 5.226035 47 H 4.006112 4.725819 5.640496 5.962561 5.409020 48 H 2.663564 3.188115 3.927905 4.238662 3.852740 31 32 33 34 35 31 C 0.000000 32 H 6.504170 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433067 4.956624 4.914217 0.000000 35 H 2.824330 7.117139 4.793906 3.491829 0.000000 36 H 7.844008 8.692576 8.555339 5.240101 5.202170 37 H 9.137882 8.320827 9.275977 5.648736 6.813214 38 H 11.038852 9.063687 10.896958 7.035378 8.940038 39 H 9.445031 7.327748 9.457036 5.023221 8.080632 40 H 7.124014 6.406624 7.537704 2.760448 5.623169 41 H 3.368442 5.282118 4.153934 3.166233 4.518354 42 H 3.389592 8.028364 4.804105 6.929048 6.056310 43 H 2.135144 8.044049 4.123775 6.554276 4.566892 44 H 2.794775 5.150977 2.700702 3.634144 2.571259 45 H 4.099359 4.583047 3.797440 2.546993 3.019466 46 H 4.247879 7.381630 6.215923 2.660789 3.061638 47 H 4.429016 8.571903 6.826809 3.898463 2.516650 48 H 3.068101 7.874345 5.718256 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957222 4.301648 0.000000 40 H 4.759022 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814407 10.102536 7.348748 5.443074 42 H 11.085499 12.244322 13.925674 11.587163 9.496205 43 H 9.711952 11.159208 13.134142 11.549259 9.234236 44 H 6.034603 7.108931 9.064602 8.301769 6.104157 45 H 4.819517 5.519792 7.341661 6.672061 4.591728 46 H 5.809215 6.874058 8.448862 6.369923 4.033754 47 H 5.372325 6.959523 8.856122 7.532505 5.145973 48 H 6.701105 8.107866 9.919503 8.081786 5.695874 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460742 5.966553 4.514995 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492215 6.400038 6.061604 4.762853 4.396054 47 H 4.894150 6.877862 5.989441 4.917826 4.818018 48 H 3.550420 5.136690 4.551156 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150111234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000029 -0.000012 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000531 -0.000001070 -0.000000695 2 9 0.000000030 -0.000000184 -0.000000248 3 9 0.000001152 0.000001294 0.000000374 4 8 0.000000696 0.000000231 -0.000000420 5 7 -0.000001064 0.000000589 0.000000361 6 7 -0.000000350 0.000000438 0.000000766 7 7 -0.000000504 0.000000846 0.000001191 8 7 -0.000000434 -0.000000167 -0.000000697 9 7 -0.000000386 -0.000000102 -0.000000126 10 6 -0.000000740 0.000000543 0.000001124 11 6 -0.000001020 -0.000000077 0.000001100 12 6 -0.000000169 -0.000000649 -0.000000083 13 6 -0.000000414 0.000001003 0.000000052 14 6 0.000000295 -0.000000381 -0.000000545 15 6 0.000000807 -0.000000205 -0.000000383 16 6 0.000000862 -0.000000656 -0.000000248 17 6 -0.000000187 -0.000000752 -0.000000970 18 6 -0.000000043 -0.000000898 -0.000000221 19 6 0.000000018 -0.000000432 0.000000209 20 6 -0.000000131 -0.000000545 -0.000000274 21 6 -0.000000421 -0.000000804 -0.000000778 22 6 -0.000000073 -0.000000874 -0.000000413 23 6 -0.000000521 -0.000000211 -0.000000079 24 6 -0.000000089 -0.000000050 -0.000000149 25 6 0.000000099 -0.000000199 -0.000000149 26 6 0.000000508 0.000000116 0.000000184 27 6 0.000000542 0.000000714 0.000000432 28 6 0.000000275 0.000001145 0.000000683 29 6 0.000000835 0.000000747 0.000000112 30 6 0.000000294 0.000000447 0.000000245 31 6 -0.000000004 0.000000503 0.000000113 32 1 -0.000000913 0.000000830 0.000001256 33 1 -0.000000665 0.000000572 0.000000688 34 1 0.000000058 -0.000000022 0.000000545 35 1 0.000000073 -0.000000409 -0.000000413 36 1 -0.000000269 -0.000001329 -0.000000793 37 1 -0.000000583 -0.000001089 -0.000000537 38 1 -0.000000581 -0.000000952 -0.000000391 39 1 0.000000220 0.000000194 0.000000102 40 1 0.000000236 0.000000038 -0.000000146 41 1 0.000000597 0.000000893 0.000000328 42 1 0.000000736 0.000001029 0.000000401 43 1 0.000000280 0.000000323 0.000000094 44 1 -0.000000535 -0.000000159 0.000000040 45 1 -0.000000560 -0.000000147 0.000000218 46 1 0.000000838 0.000000125 -0.000000540 47 1 0.000000819 -0.000000357 -0.000000850 48 1 0.000000919 0.000000102 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000114 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 91 DE= -4.55D-13 DEPred=-3.01D-11 R= 1.51D-02 Trust test= 1.51D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00255 0.00316 0.00376 0.00776 Eigenvalues --- 0.00920 0.00995 0.01390 0.01505 0.01656 Eigenvalues --- 0.01805 0.01888 0.02037 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02293 0.02389 Eigenvalues --- 0.02443 0.02499 0.02627 0.03169 0.04468 Eigenvalues --- 0.04756 0.04905 0.05147 0.05438 0.05570 Eigenvalues --- 0.05618 0.06034 0.06514 0.06874 0.07235 Eigenvalues --- 0.07857 0.08351 0.08963 0.09625 0.12677 Eigenvalues --- 0.14911 0.15272 0.15855 0.15927 0.15943 Eigenvalues --- 0.15983 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16017 0.16112 0.16126 0.16868 0.18767 Eigenvalues --- 0.19400 0.19681 0.21239 0.21911 0.22015 Eigenvalues --- 0.22264 0.22912 0.22978 0.23562 0.23733 Eigenvalues --- 0.23951 0.24435 0.24604 0.24903 0.24959 Eigenvalues --- 0.25044 0.25163 0.25440 0.25866 0.26776 Eigenvalues --- 0.28197 0.29304 0.30428 0.30668 0.31641 Eigenvalues --- 0.33178 0.33952 0.33980 0.34459 0.34522 Eigenvalues --- 0.34608 0.34716 0.34816 0.35178 0.35339 Eigenvalues --- 0.35420 0.35472 0.35488 0.35503 0.35551 Eigenvalues --- 0.35781 0.35964 0.36143 0.36240 0.36941 Eigenvalues --- 0.39279 0.39837 0.41397 0.42403 0.42591 Eigenvalues --- 0.43147 0.44426 0.45393 0.45624 0.46797 Eigenvalues --- 0.46976 0.47126 0.47509 0.48008 0.48168 Eigenvalues --- 0.48204 0.48964 0.50136 0.50901 0.51734 Eigenvalues --- 0.52864 0.53861 0.54549 0.56344 0.59540 Eigenvalues --- 0.63675 0.67062 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.26693900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37223728D-03 Quartic linear search produced a step of -0.49493. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 -0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 -0.00000 -0.00000 0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 -0.00000 0.00000 -0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08212 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 -0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 -0.00000 0.00000 0.00000 0.00357 D9 3.10748 -0.00000 -0.00000 -0.00000 -0.00000 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-3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.168593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686266 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367686 9.393046 -0.053800 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098572 10.919097 5.979707 7 7 0 2.727754 12.578491 4.577372 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215550 11.981487 10 6 0 3.039445 11.775699 5.626270 11 6 0 1.508603 12.177250 4.271047 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697875 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112216 6.373145 10.060943 22 6 0 0.817157 5.799518 10.912014 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.268006 5.364664 9.017975 25 6 0 1.329345 5.937610 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984007 11.826397 6.150789 33 1 0 0.881826 12.566882 3.480841 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212378 8.964076 4.134458 36 1 0 -2.732090 7.071786 8.952310 37 1 0 -1.024522 6.785517 10.479747 38 1 0 0.627222 5.750532 11.978821 39 1 0 3.196430 4.971458 8.617812 40 1 0 1.520086 5.990591 7.108876 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937598 11.088651 4.821835 45 1 0 -0.264824 10.108359 6.138165 46 1 0 -0.464707 6.500487 3.634450 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355305 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431363 3.904226 5.598979 2.832831 0.000000 6 N 5.897994 5.201972 6.229322 3.087745 1.348211 7 N 7.617661 5.368578 5.632447 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030894 10.150122 10 C 7.183261 5.873625 6.196086 4.046335 2.079170 11 C 6.594928 4.059610 5.214798 3.773706 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541439 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272713 7.996029 9.149156 20 C 3.980823 7.627109 9.487871 4.765583 6.028473 21 C 4.697831 8.716327 10.843326 6.088781 7.024705 22 C 6.071532 9.943519 11.643309 6.976336 7.934518 23 C 6.761467 10.213689 11.229753 6.781304 7.979721 24 C 6.292358 9.306081 9.926474 5.622815 7.116211 25 C 4.977434 7.985134 8.984961 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961161 6.948731 6.857887 4.775335 3.121048 33 H 6.793466 3.460631 4.977419 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422072 8.723770 11.369340 6.589994 7.276442 38 H 6.770049 10.806067 12.691772 7.998586 8.785121 39 H 7.118074 9.748721 9.769037 5.809880 7.443323 40 H 4.919145 7.364786 7.974901 3.631090 5.590391 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156931 2.309378 6.129584 3.357636 2.073868 45 H 3.483355 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649950 5.476544 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933046 5.952802 48 H 4.608317 3.474440 4.879195 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149613 11.217079 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902635 0.000000 11 C 2.202393 1.319529 5.646978 11.309427 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170397 10.356444 6.767158 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986432 8.013303 2.305159 7.757095 7.302859 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212911 10.341306 6.483990 1.162038 9.051968 20 C 5.586514 7.825188 2.460863 5.391117 6.800056 21 C 6.496902 8.754502 3.730216 4.829993 7.667260 22 C 7.223556 9.472727 4.874597 3.508028 8.282053 23 C 7.153956 9.352116 5.086559 2.591445 8.114444 24 C 6.333364 8.483491 4.247803 3.510765 7.293843 25 C 5.497795 7.681080 2.867048 4.833027 6.595695 26 C 4.046127 4.374285 4.428894 11.355116 4.672010 27 C 4.424971 4.466750 5.189292 11.529599 4.794662 28 C 5.516536 5.054139 6.538651 12.845463 5.653718 29 C 6.208653 5.531385 7.209827 13.931133 6.336006 30 C 5.945524 5.452615 6.688143 13.797032 6.243176 31 C 4.932883 4.895907 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311790 9.590241 1.081614 33 H 3.231099 2.147082 6.148220 12.258996 3.143907 34 H 3.201827 4.964697 1.937981 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853718 8.903582 3.348550 7.711436 8.154750 37 H 6.862256 9.081638 4.070840 5.633877 8.060644 38 H 8.054086 10.286628 5.833978 3.487585 9.081650 39 H 6.598431 8.626225 4.888259 3.493139 7.434491 40 H 5.089188 7.160126 2.518055 5.648465 6.162309 41 H 4.207378 4.510718 4.934046 10.724502 4.581886 42 H 7.157951 6.259520 8.283498 14.934050 7.164458 43 H 6.741331 6.134120 7.447121 14.706842 7.016195 44 H 3.253881 3.964113 4.089457 10.979833 4.115340 45 H 2.503606 4.182481 2.757608 9.222773 3.736342 46 H 5.620920 6.929866 2.987798 9.629765 6.638847 47 H 6.624318 7.908858 3.466987 10.530738 7.727015 48 H 6.082190 6.931859 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347426 8.967276 8.931532 8.917520 9.256028 20 C 7.363532 5.360688 5.283152 4.931260 5.474572 21 C 8.356888 6.405040 6.528727 6.143630 6.764495 22 C 9.233418 7.485466 7.595817 7.341335 7.878814 23 C 9.229300 7.676556 7.630753 7.540171 7.927117 24 C 8.337946 6.830255 6.598509 6.595055 6.865481 25 C 7.362421 5.630380 5.342180 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568699 4.865852 5.897358 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093866 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604386 6.557620 6.819655 6.309628 7.042766 38 H 10.074191 8.348338 8.558683 8.273508 8.858486 39 H 8.582922 7.287356 6.940349 7.071510 7.207830 40 H 6.806479 5.139075 4.622447 4.606709 4.783139 41 H 3.970078 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734760 7.891975 7.003004 8.833041 7.088821 33 H 5.726392 7.627606 7.211635 11.268008 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864454 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776351 6.912614 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511046 8.766983 8.659814 13.627683 9.867904 44 H 3.387557 5.143021 5.010747 9.886219 6.130931 45 H 2.546515 3.913565 3.528524 8.130970 4.476561 46 H 2.764271 4.797623 4.187033 8.566516 5.081474 47 H 2.690367 4.481636 4.391713 9.422110 5.575193 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928976 6.716759 27 C 8.706953 9.616772 9.374745 8.153608 7.066761 28 C 10.089815 11.000321 10.734776 9.492236 8.429261 29 C 10.846840 11.857044 11.718215 10.530610 9.386344 30 C 10.325537 11.435313 11.459013 10.365930 9.133227 31 C 8.970770 10.103974 10.188217 9.146916 7.882895 32 H 7.861698 8.307917 8.037762 7.274573 6.769198 33 H 9.091107 10.051056 10.100861 9.189847 8.135209 34 H 5.119824 6.011383 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410343 6.424797 42 H 11.924515 12.923855 12.756461 11.548457 10.425894 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096865 8.254961 8.566856 7.787651 6.550972 45 H 5.418791 6.521229 6.821032 6.100096 4.907624 46 H 6.437412 7.422767 7.300720 6.143302 4.914372 47 H 6.772027 7.925769 8.079170 7.113914 5.803913 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471272 7.242274 7.251108 33 H 3.123101 3.608478 4.018151 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022409 9.203769 37 H 8.338185 9.148765 10.518076 11.161011 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385885 39 H 8.153805 8.194046 9.479223 10.610475 10.587434 40 H 5.895920 6.129902 7.470282 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956622 4.914230 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844004 8.692572 8.555316 5.240098 5.202169 37 H 9.137868 8.320800 9.275938 5.648722 6.813209 38 H 11.038842 9.063669 10.896931 7.035368 8.940035 39 H 9.445043 7.327801 9.457078 5.023233 8.080635 40 H 7.124028 6.406675 7.537746 2.760469 5.623172 41 H 3.368442 5.282094 4.153959 3.166231 4.518356 42 H 3.389593 8.028336 4.804120 6.929047 6.056312 43 H 2.135144 8.044032 4.123775 6.554277 4.566894 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247885 7.381622 6.215939 2.660786 3.061638 47 H 4.429021 8.571898 6.826816 3.898463 2.516649 48 H 3.068106 7.874334 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814393 10.102524 7.348761 5.443091 42 H 11.085498 12.244309 13.925662 11.587174 9.496218 43 H 9.711949 11.159195 13.134131 11.549271 9.234249 44 H 6.034586 7.108901 9.064580 8.301787 6.104178 45 H 4.819501 5.519760 7.341639 6.672081 4.591753 46 H 5.809220 6.874062 8.448862 6.369910 4.033737 47 H 5.372337 6.959536 8.856131 7.532490 5.145954 48 H 6.701111 8.107868 9.919503 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152603730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000088 -0.000001033 -0.000000745 2 9 -0.000000033 -0.000000154 -0.000000115 3 9 0.000000907 0.000001364 0.000000550 4 8 0.000000243 0.000000317 0.000000166 5 7 -0.000000655 0.000000192 0.000000588 6 7 -0.000000617 0.000000400 0.000000793 7 7 -0.000000755 0.000000717 0.000001149 8 7 0.000000081 -0.000000328 -0.000000430 9 7 -0.000000327 -0.000000138 -0.000000042 10 6 -0.000000909 0.000000630 0.000001024 11 6 -0.000000580 0.000000505 0.000000818 12 6 -0.000000418 -0.000000121 0.000000204 13 6 0.000000086 0.000000129 0.000000052 14 6 0.000000262 -0.000000254 -0.000000342 15 6 0.000000771 -0.000000097 -0.000000557 16 6 0.000000105 -0.000000486 -0.000000465 17 6 -0.000000263 -0.000001013 -0.000000713 18 6 -0.000000154 -0.000000657 -0.000000449 19 6 0.000000005 -0.000000416 0.000000157 20 6 -0.000000143 -0.000000561 -0.000000353 21 6 -0.000000414 -0.000000834 -0.000000438 22 6 -0.000000546 -0.000000701 -0.000000294 23 6 -0.000000304 -0.000000299 -0.000000239 24 6 0.000000093 -0.000000070 -0.000000219 25 6 0.000000078 -0.000000170 -0.000000220 26 6 0.000000275 0.000000353 0.000000151 27 6 0.000000553 0.000000742 0.000000272 28 6 0.000000665 0.000000997 0.000000379 29 6 0.000000606 0.000000841 0.000000308 30 6 0.000000380 0.000000452 0.000000117 31 6 0.000000187 0.000000251 0.000000030 32 1 -0.000000978 0.000000794 0.000001254 33 1 -0.000000635 0.000000462 0.000000692 34 1 0.000000161 0.000000179 0.000000017 35 1 0.000000153 -0.000000420 -0.000000452 36 1 -0.000000346 -0.000001310 -0.000000857 37 1 -0.000000594 -0.000001142 -0.000000548 38 1 -0.000000632 -0.000000978 -0.000000355 39 1 0.000000271 0.000000208 0.000000036 40 1 0.000000300 0.000000048 -0.000000169 41 1 0.000000580 0.000000876 0.000000361 42 1 0.000000734 0.000001034 0.000000389 43 1 0.000000305 0.000000322 0.000000075 44 1 -0.000000515 -0.000000190 0.000000135 45 1 -0.000000521 -0.000000249 0.000000133 46 1 0.000000868 0.000000089 -0.000000482 47 1 0.000000865 -0.000000348 -0.000000840 48 1 0.000000894 0.000000066 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000033 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 92 DE= 4.55D-13 DEPred=-2.17D-11 R=-2.10D-02 Trust test=-2.10D-02 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00245 0.00312 0.00364 0.00774 Eigenvalues --- 0.00928 0.01007 0.01369 0.01536 0.01654 Eigenvalues --- 0.01805 0.01887 0.02036 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02292 0.02401 Eigenvalues --- 0.02427 0.02496 0.02627 0.03164 0.04458 Eigenvalues --- 0.04749 0.04864 0.05161 0.05452 0.05574 Eigenvalues --- 0.05623 0.06062 0.06526 0.06888 0.07388 Eigenvalues --- 0.07949 0.08355 0.08955 0.09633 0.12703 Eigenvalues --- 0.14939 0.15345 0.15858 0.15925 0.15944 Eigenvalues --- 0.15988 0.16000 0.16006 0.16008 0.16009 Eigenvalues --- 0.16020 0.16113 0.16128 0.16860 0.18867 Eigenvalues --- 0.19393 0.19876 0.21160 0.21834 0.21960 Eigenvalues --- 0.22267 0.22909 0.22967 0.23548 0.23731 Eigenvalues --- 0.23951 0.24519 0.24637 0.24915 0.24960 Eigenvalues --- 0.25037 0.25140 0.25458 0.25864 0.26787 Eigenvalues --- 0.28205 0.29307 0.30449 0.30691 0.31751 Eigenvalues --- 0.33227 0.33883 0.33956 0.34465 0.34520 Eigenvalues --- 0.34603 0.34713 0.34813 0.35225 0.35338 Eigenvalues --- 0.35420 0.35475 0.35486 0.35505 0.35551 Eigenvalues --- 0.35786 0.35967 0.36151 0.36239 0.36896 Eigenvalues --- 0.39227 0.39817 0.41493 0.42388 0.42626 Eigenvalues --- 0.43270 0.44460 0.45316 0.45623 0.46799 Eigenvalues --- 0.46984 0.47135 0.47622 0.47984 0.48194 Eigenvalues --- 0.48304 0.49098 0.50021 0.51213 0.52021 Eigenvalues --- 0.52958 0.53829 0.54530 0.56363 0.59535 Eigenvalues --- 0.63740 0.67129 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.69029102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07732687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 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 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.603812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973199 6.686265 2 9 0 -2.017047 10.803567 2.800269 3 9 0 2.367671 9.393025 -0.053809 4 8 0 1.083262 8.432206 4.456985 5 7 0 1.115181 11.191252 5.098502 6 7 0 2.098566 10.919099 5.979727 7 7 0 2.727786 12.578463 4.577372 8 7 0 -0.485002 7.382068 6.489163 9 7 0 3.758856 4.215566 11.981487 10 6 0 3.039453 11.775687 5.626289 11 6 0 1.508636 12.177228 4.271036 12 6 0 -0.112509 10.433361 5.107230 13 6 0 -0.056902 9.194246 4.173445 14 6 0 -1.349257 8.335525 4.372096 15 6 0 -1.353012 7.109461 3.452110 16 6 0 -1.469539 7.890090 5.802526 17 6 0 -2.182040 7.279755 8.045875 18 6 0 -0.861748 7.036277 7.768037 19 6 0 2.977927 4.697888 11.268853 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112235 6.373105 10.060938 22 6 0 0.817140 5.799482 10.912009 23 6 0 2.015263 5.289628 10.393450 24 6 0 2.268030 5.364715 9.017981 25 6 0 1.329365 5.937657 8.174896 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174566 9.305658 1.964301 28 6 0 1.282511 9.740920 0.652585 29 6 0 0.310015 10.521379 0.047560 30 6 0 -0.809296 10.873657 0.794001 31 6 0 -0.914877 10.437471 2.104075 32 1 0 3.984007 11.826385 6.150823 33 1 0 0.881876 12.566851 3.480813 34 1 0 0.929520 8.011453 5.323504 35 1 0 -2.212380 8.964090 4.134465 36 1 0 -2.732098 7.071766 8.952304 37 1 0 -1.024559 6.785440 10.479740 38 1 0 0.627190 5.750463 11.978812 39 1 0 3.196470 4.971545 8.617821 40 1 0 1.520122 5.990669 7.108886 41 1 0 1.954782 8.699927 2.408050 42 1 0 0.430093 10.843356 -0.980670 43 1 0 -1.602565 11.481862 0.373418 44 1 0 -0.937589 11.088664 4.821830 45 1 0 -0.264824 10.108369 6.138162 46 1 0 -0.464722 6.500495 3.634447 47 1 0 -2.240792 6.497999 3.633354 48 1 0 -1.355324 7.415921 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899469 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240280 4.787498 0.000000 5 N 5.431379 3.904232 5.598987 2.832824 0.000000 6 N 5.897998 5.201978 6.229357 3.087754 1.348210 7 N 7.617678 5.368593 5.632454 4.462106 2.190074 8 N 2.554128 5.259445 7.415671 2.773444 4.359404 9 N 9.344969 12.690846 13.175350 9.030891 10.150108 10 C 7.183267 5.873636 6.196119 4.046334 2.079169 11 C 6.594950 4.059623 5.214788 3.773687 1.345978 12 C 4.082288 3.014363 5.819787 2.420188 1.442809 13 C 4.030452 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875585 2.435920 3.841393 15 C 3.714094 3.809496 5.599073 2.948705 5.046147 16 C 1.736433 4.219201 7.160981 2.936182 4.251364 17 C 1.713962 6.321460 9.527364 4.987031 5.904107 18 C 2.541438 6.340812 8.784343 4.085921 5.319632 19 C 8.185960 11.573504 12.272710 7.996026 9.149143 20 C 3.980823 7.627111 9.487869 4.765582 6.028470 21 C 4.697830 8.716342 10.843337 6.088793 7.024732 22 C 6.071532 9.943531 11.643319 6.976346 7.934537 23 C 6.761468 10.213689 11.229750 6.781301 7.979711 24 C 6.292360 9.306069 9.926459 5.622798 7.116172 25 C 4.977435 7.985122 8.984945 4.483995 6.091825 26 C 5.256068 2.374137 3.622685 2.353699 3.021116 27 C 6.417412 3.623392 2.346040 2.642863 3.658170 28 C 7.585882 4.077848 1.340744 4.028137 4.679491 29 C 7.827605 3.615557 2.348916 4.940200 5.158395 30 C 6.911250 2.342795 3.606130 4.791650 4.725803 31 C 5.591031 1.354064 4.064782 3.681010 3.695391 32 H 7.961162 6.948742 6.857933 4.775339 3.121048 33 H 6.793496 3.460645 4.977380 4.253088 2.136264 34 H 4.123365 4.779630 5.735200 0.975461 3.193151 35 H 2.838205 2.280769 6.221133 3.353831 4.118529 36 H 2.449560 7.230849 10.606883 6.051088 6.828141 37 H 4.422071 8.723797 11.369361 6.590017 7.276495 38 H 6.770047 10.806086 12.691789 7.998602 8.785157 39 H 7.118076 9.748700 9.769011 5.809852 7.443260 40 H 4.919148 7.364763 7.974872 3.631051 5.590321 41 H 6.557860 4.511602 2.590678 2.242622 3.761669 42 H 8.861471 4.503951 2.591667 5.984009 6.127537 43 H 7.349197 2.553720 4.506499 5.761040 5.458664 44 H 4.156957 2.309376 6.129583 3.357636 2.073870 45 H 3.483371 3.833421 6.766258 2.730057 2.039103 46 H 4.209348 4.649945 5.476533 2.608511 5.161661 47 H 3.466490 4.391129 6.573757 3.933048 5.952801 48 H 4.608307 3.474433 4.879191 3.346279 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409642 6.401521 0.000000 9 N 9.149592 11.217044 7.629068 0.000000 10 C 1.320579 1.357134 5.698265 9.902601 0.000000 11 C 2.202393 1.319529 5.646968 11.309404 2.083590 12 C 2.426118 3.598540 3.370294 10.045091 3.464985 13 C 3.299063 4.401201 2.971500 10.015627 4.285091 14 C 4.598568 5.887864 2.477497 10.048369 5.715636 15 C 5.728489 6.915859 3.170402 10.356452 6.767161 16 C 4.683767 6.410880 1.303407 8.889196 5.954824 17 C 5.986433 8.013314 2.305159 7.757096 7.302861 18 C 5.199791 7.333548 1.377326 6.859997 6.501420 19 C 8.212892 10.341274 6.483990 1.162038 9.051936 20 C 5.586503 7.825175 2.460863 5.391118 6.800039 21 C 6.496921 8.754523 3.730219 4.829993 7.667276 22 C 7.223568 9.472739 4.874599 3.508028 8.282061 23 C 7.153939 9.352089 5.086559 2.591445 8.114416 24 C 6.333315 8.483427 4.247801 3.510766 7.293779 25 C 5.497746 7.681020 2.867045 4.833028 6.595634 26 C 4.046145 4.374290 4.428893 11.355114 4.672026 27 C 4.424999 4.466753 5.189291 11.529597 4.794685 28 C 5.516566 5.054149 6.538649 12.845460 5.653747 29 C 6.208680 5.531402 7.209825 13.931130 6.336035 30 C 5.945544 5.452633 6.688142 13.797030 6.243200 31 C 4.932898 4.895920 5.361836 12.574544 5.462009 32 H 2.099364 2.149293 6.311773 9.590199 1.081614 33 H 3.231099 2.147082 6.148212 12.258974 3.143907 34 H 3.201829 4.964680 1.937978 8.169617 4.325847 35 H 5.080484 6.137190 3.321330 10.944400 6.141039 36 H 6.853722 8.903599 3.348551 7.711440 8.154756 37 H 6.862300 9.081693 4.070846 5.633876 8.060691 38 H 8.054115 10.286661 5.833982 3.487585 9.081678 39 H 6.598359 8.626129 4.888255 3.493141 7.434397 40 H 5.089109 7.160031 2.518048 5.648465 6.162215 41 H 4.207407 4.510713 4.934043 10.724499 4.581907 42 H 7.157979 6.259538 8.283497 14.934048 7.164489 43 H 6.741348 6.134142 7.447120 14.706841 7.016218 44 H 3.253877 3.964118 4.089461 10.979834 4.115339 45 H 2.503597 4.182481 2.757607 9.222774 3.736336 46 H 5.620929 6.929856 2.987806 9.629776 6.638849 47 H 6.624321 7.908855 3.466991 10.530746 7.727016 48 H 6.082203 6.931858 4.177767 11.319928 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370255 1.552563 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877239 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965332 2.519974 1.503001 2.479399 17 C 7.201093 4.781613 4.814271 3.912139 4.671078 18 C 6.654106 4.379661 4.269156 3.668532 4.344413 19 C 10.347405 8.967276 8.931531 8.917522 9.256036 20 C 7.363527 5.360694 5.283153 4.931261 5.474574 21 C 8.356915 6.405068 6.528742 6.143634 6.764493 22 C 9.233436 7.485489 7.595829 7.341339 7.878814 23 C 9.229283 7.676557 7.630752 7.540172 7.927123 24 C 8.337896 6.830235 6.598495 6.595053 6.865494 25 C 7.362372 5.630358 5.342165 5.233172 5.556347 26 C 3.298429 2.513576 1.523527 2.534454 2.996348 27 C 3.698452 3.578586 2.531648 3.620541 3.664083 28 C 4.368056 4.719049 3.806486 4.768239 4.659174 29 C 4.692150 5.078044 4.349579 5.121792 5.098804 30 C 4.377428 4.391278 3.848008 4.420004 4.640080 31 C 3.687260 3.108497 2.562035 3.122624 3.617294 32 H 3.127963 4.450960 5.212210 6.617680 7.616837 33 H 1.081243 2.861086 3.568685 4.865847 5.897343 34 H 4.335522 2.645418 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154942 36 H 8.121813 5.739962 5.873592 4.948499 5.670577 37 H 8.604444 6.557669 6.819682 6.309636 7.042759 38 H 10.074228 8.348372 8.558702 8.273513 8.858483 39 H 8.582844 7.287320 6.940325 7.071505 7.207846 40 H 6.806398 5.139030 4.622416 4.606703 4.783159 41 H 3.970061 3.816288 2.721735 3.860951 3.815907 42 H 5.524752 6.125768 5.433381 6.173119 6.063907 43 H 5.035328 5.072337 4.697070 5.094411 5.353364 44 H 2.733562 1.091619 2.187426 2.819842 4.228803 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043566 4.214330 2.777252 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861837 4.238081 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719914 3.027637 2.501792 3.716788 1.401857 22 C 5.975480 4.404658 3.772651 2.451499 2.423131 23 C 6.323198 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941203 3.761913 2.452558 2.423086 25 C 4.156200 3.761362 2.484649 3.718515 1.401197 26 C 3.860870 6.241350 5.754904 10.299053 6.765071 27 C 4.871046 7.235788 6.555914 10.538422 7.375724 28 C 6.125459 8.527672 7.908388 11.874837 8.755639 29 C 6.573441 8.982845 8.551299 12.920844 9.549411 30 C 5.867105 8.209156 7.960240 12.736001 9.093682 31 C 4.524969 6.847033 6.606921 11.493037 7.764081 32 H 6.734753 7.891971 7.002990 8.833001 7.088799 33 H 5.726395 7.627631 7.211641 11.267990 8.068059 34 H 2.449423 4.198630 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603490 2.937947 37 H 4.826446 2.740037 2.728142 4.582627 2.161683 38 H 6.864458 5.069368 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674064 3.406856 40 H 3.775241 4.030595 2.683483 4.593670 2.150349 41 H 4.889200 7.135493 6.279333 9.776348 6.912612 42 H 7.638202 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766989 8.659816 13.627682 9.867905 44 H 3.387567 5.143045 5.010761 9.886222 6.130941 45 H 2.546517 3.913584 3.528535 8.130973 4.476568 46 H 2.764272 4.797617 4.187034 8.566527 5.081479 47 H 2.690364 4.481623 4.391709 9.422116 5.575193 48 H 3.434141 5.704545 5.400857 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385693 0.000000 26 C 8.037229 9.080059 9.037085 7.928963 6.716744 27 C 8.706965 9.616782 9.374743 8.153593 7.066745 28 C 10.089827 11.000331 10.734774 9.492221 8.429245 29 C 10.846852 11.857054 11.718213 10.530596 9.386329 30 C 10.325550 11.435325 11.459012 10.365917 9.133214 31 C 8.970784 10.103986 10.188216 9.146903 7.882882 32 H 7.861709 8.307918 8.037726 7.274500 6.769130 33 H 9.091138 10.051078 10.100847 9.189800 8.135164 34 H 5.119836 6.011392 5.855897 4.737720 3.548373 35 H 6.800507 8.070182 8.399377 7.541770 6.166713 36 H 2.929314 4.249264 5.271656 5.283901 4.287896 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261559 9.056717 8.683341 7.410327 6.424780 42 H 11.924528 12.923865 12.756460 11.548443 10.425880 43 H 11.052987 12.215004 12.322073 11.275170 10.009870 44 H 7.096898 8.254987 8.566861 7.787635 6.550955 45 H 5.418823 6.521255 6.821036 6.100078 4.907603 46 H 6.437411 7.422769 7.300729 6.143319 4.914389 47 H 6.772015 7.925762 8.079175 7.113931 5.803931 48 H 7.827755 8.929299 8.928949 7.816106 6.534933 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647216 5.636842 6.471311 7.242312 7.251137 33 H 3.123080 3.608443 4.018118 4.037104 3.598045 34 H 3.194382 3.608220 4.993310 5.875295 5.633125 35 H 2.758814 4.037039 4.994119 5.048804 4.095583 36 H 7.295111 8.311707 9.598271 10.022412 9.203774 37 H 8.338211 9.148789 10.518099 11.161035 10.515389 38 H 10.058917 10.640933 12.026496 12.853677 12.385904 39 H 8.153780 8.194019 9.479197 10.610450 10.587410 40 H 5.895891 6.129871 7.470253 8.476675 8.315500 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975649 4.912012 4.967090 4.035604 45 H 3.459160 4.487460 5.711464 6.131594 5.426065 46 H 3.320650 3.653161 4.737581 5.443664 5.226032 47 H 4.006111 4.725818 5.640496 5.962560 5.409020 48 H 2.663564 3.188115 3.927904 4.238660 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504177 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433067 4.956618 4.914207 0.000000 35 H 2.824332 7.117138 4.793910 3.491829 0.000000 36 H 7.844011 8.692570 8.555348 5.240100 5.202170 37 H 9.137895 8.320841 9.276001 5.648744 6.813218 38 H 11.038860 9.063692 10.896972 7.035383 8.940041 39 H 9.445020 7.327696 9.457002 5.023209 8.080629 40 H 7.124002 6.406575 7.537669 2.760430 5.623165 41 H 3.368442 5.282125 4.153920 3.166232 4.518355 42 H 3.389593 8.028377 4.804099 6.929048 6.056312 43 H 2.135144 8.044059 4.123778 6.554276 4.566894 44 H 2.794774 5.150977 2.700706 3.634144 2.571260 45 H 4.099358 4.583046 3.797442 2.546994 3.019462 46 H 4.247877 7.381629 6.215915 2.660792 3.061638 47 H 4.429017 8.571901 6.826807 3.898465 2.516650 48 H 3.068099 7.874348 5.718252 3.755445 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308837 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957222 4.301648 0.000000 40 H 4.759026 4.297641 4.956935 2.475003 0.000000 41 H 8.212491 8.814415 10.102540 7.348733 5.443057 42 H 11.085500 12.244332 13.925680 11.587150 9.496192 43 H 9.711955 11.159221 13.134150 11.549249 9.234225 44 H 6.034613 7.108955 9.064619 8.301755 6.104140 45 H 4.819522 5.519814 7.341677 6.672048 4.591709 46 H 5.809213 6.874056 8.448861 6.369932 4.033765 47 H 5.372320 6.959515 8.856116 7.532516 5.145987 48 H 6.701102 8.107865 9.919502 8.081792 5.695880 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966551 4.514994 0.000000 45 H 4.563342 7.190332 6.075221 1.773788 0.000000 46 H 3.492212 6.400034 6.061601 4.762854 4.396055 47 H 4.894149 6.877861 5.989442 4.917828 4.818017 48 H 3.550421 5.136689 4.551154 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151147433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000021 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000463 -0.000001049 -0.000000718 2 9 0.000000008 -0.000000178 -0.000000214 3 9 0.000001088 0.000001319 0.000000423 4 8 0.000000513 0.000000269 -0.000000248 5 7 -0.000000906 0.000000585 0.000000287 6 7 -0.000000467 0.000000332 0.000000726 7 7 -0.000000720 0.000000765 0.000001131 8 7 -0.000000273 -0.000000273 -0.000000522 9 7 -0.000000290 -0.000000166 -0.000000030 10 6 -0.000000656 0.000000633 0.000001161 11 6 -0.000001009 0.000000088 0.000001056 12 6 -0.000000202 -0.000000458 0.000000021 13 6 -0.000000300 0.000000803 0.000000035 14 6 0.000000308 -0.000000312 -0.000000519 15 6 0.000000783 -0.000000175 -0.000000430 16 6 0.000000649 -0.000000618 -0.000000345 17 6 -0.000000162 -0.000000833 -0.000000883 18 6 -0.000000040 -0.000000837 -0.000000296 19 6 -0.000000218 -0.000000272 -0.000000023 20 6 -0.000000144 -0.000000556 -0.000000271 21 6 -0.000000426 -0.000000779 -0.000000743 22 6 -0.000000107 -0.000000876 -0.000000393 23 6 -0.000000382 -0.000000291 -0.000000047 24 6 -0.000000072 -0.000000050 -0.000000111 25 6 0.000000085 -0.000000219 -0.000000155 26 6 0.000000473 0.000000206 0.000000141 27 6 0.000000489 0.000000747 0.000000397 28 6 0.000000345 0.000001116 0.000000609 29 6 0.000000780 0.000000773 0.000000190 30 6 0.000000344 0.000000425 0.000000223 31 6 0.000000107 0.000000380 0.000000091 32 1 -0.000000895 0.000000811 0.000001270 33 1 -0.000000585 0.000000492 0.000000772 34 1 0.000000110 0.000000022 0.000000375 35 1 0.000000095 -0.000000428 -0.000000432 36 1 -0.000000265 -0.000001328 -0.000000807 37 1 -0.000000585 -0.000001078 -0.000000545 38 1 -0.000000602 -0.000000938 -0.000000386 39 1 0.000000215 0.000000193 0.000000078 40 1 0.000000237 0.000000041 -0.000000140 41 1 0.000000600 0.000000889 0.000000336 42 1 0.000000738 0.000001028 0.000000404 43 1 0.000000281 0.000000323 0.000000094 44 1 -0.000000503 -0.000000209 0.000000061 45 1 -0.000000586 -0.000000161 0.000000221 46 1 0.000000849 0.000000110 -0.000000522 47 1 0.000000841 -0.000000351 -0.000000847 48 1 0.000000917 0.000000085 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000090 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 93 DE= -1.46D-11 DEPred=-9.60D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00243 0.00315 0.00370 0.00776 Eigenvalues --- 0.00922 0.00995 0.01394 0.01507 0.01655 Eigenvalues --- 0.01805 0.01888 0.02037 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02295 0.02389 Eigenvalues --- 0.02444 0.02501 0.02627 0.03173 0.04489 Eigenvalues --- 0.04761 0.04903 0.05158 0.05440 0.05572 Eigenvalues --- 0.05619 0.06043 0.06520 0.06878 0.07236 Eigenvalues --- 0.07892 0.08351 0.08960 0.09632 0.12681 Eigenvalues --- 0.14960 0.15304 0.15867 0.15928 0.15950 Eigenvalues --- 0.15984 0.16000 0.16006 0.16008 0.16009 Eigenvalues --- 0.16023 0.16113 0.16128 0.16876 0.18784 Eigenvalues --- 0.19406 0.19655 0.21272 0.21920 0.22017 Eigenvalues --- 0.22260 0.22942 0.22984 0.23586 0.23731 Eigenvalues --- 0.23954 0.24426 0.24628 0.24910 0.24961 Eigenvalues --- 0.25040 0.25167 0.25445 0.25865 0.26798 Eigenvalues --- 0.28224 0.29305 0.30428 0.30623 0.31665 Eigenvalues --- 0.33173 0.33941 0.34008 0.34461 0.34524 Eigenvalues --- 0.34610 0.34718 0.34812 0.35194 0.35339 Eigenvalues --- 0.35420 0.35473 0.35490 0.35503 0.35553 Eigenvalues --- 0.35789 0.35966 0.36148 0.36264 0.36911 Eigenvalues --- 0.39249 0.39844 0.41457 0.42407 0.42698 Eigenvalues --- 0.43223 0.44431 0.45438 0.45628 0.46806 Eigenvalues --- 0.46981 0.47143 0.47563 0.47984 0.48168 Eigenvalues --- 0.48217 0.49038 0.50111 0.50773 0.51780 Eigenvalues --- 0.52969 0.53881 0.54526 0.56359 0.59552 Eigenvalues --- 0.63695 0.67117 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.03595310D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20593545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86112 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 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-0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.259030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973214 6.686265 2 9 0 -2.017048 10.803551 2.800268 3 9 0 2.367696 9.393061 -0.053795 4 8 0 1.083272 8.432204 4.456985 5 7 0 1.115161 11.191261 5.098500 6 7 0 2.098577 10.919099 5.979689 7 7 0 2.727723 12.578523 4.577372 8 7 0 -0.484998 7.382047 6.489156 9 7 0 3.758835 4.215530 11.981488 10 6 0 3.039437 11.775717 5.626253 11 6 0 1.508572 12.177274 4.271057 12 6 0 -0.112515 10.433349 5.107236 13 6 0 -0.056897 9.194240 4.173446 14 6 0 -1.349247 8.335507 4.372088 15 6 0 -1.352982 7.109440 3.452106 16 6 0 -1.469531 7.890077 5.802520 17 6 0 -2.182030 7.279777 8.045879 18 6 0 -0.861743 7.036276 7.768035 19 6 0 2.977909 4.697858 11.268855 20 6 0 0.125391 6.445010 8.681240 21 6 0 -0.112198 6.373183 10.060948 22 6 0 0.817172 5.799551 10.912020 23 6 0 2.015251 5.289607 10.393451 24 6 0 2.267981 5.364612 9.017971 25 6 0 1.329324 5.937562 8.174885 26 6 0 0.057235 9.651102 2.724520 27 6 0 1.174582 9.305673 1.964310 28 6 0 1.282529 9.740943 0.652596 29 6 0 0.310029 10.521395 0.047569 30 6 0 -0.809289 10.873659 0.794006 31 6 0 -0.914872 10.437467 2.104078 32 1 0 3.984005 11.826417 6.150761 33 1 0 0.881782 12.566912 3.480865 34 1 0 0.929532 8.011446 5.323502 35 1 0 -2.212374 8.964063 4.134450 36 1 0 -2.732083 7.071800 8.952314 37 1 0 -1.024486 6.785593 10.479754 38 1 0 0.627251 5.750598 11.978832 39 1 0 3.196389 4.971371 8.617804 40 1 0 1.520050 5.990513 7.108867 41 1 0 1.954802 8.699948 2.408058 42 1 0 0.430109 10.843377 -0.980659 43 1 0 -1.602561 11.481859 0.373423 44 1 0 -0.937606 11.088641 4.821840 45 1 0 -0.264822 10.108353 6.138168 46 1 0 -0.464692 6.500479 3.634457 47 1 0 -2.240762 6.497975 3.633340 48 1 0 -1.355281 7.415898 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899449 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641563 4.240280 4.787497 0.000000 5 N 5.431352 3.904219 5.598974 2.832835 0.000000 6 N 5.897994 5.201965 6.229297 3.087737 1.348211 7 N 7.617649 5.368564 5.632450 4.462138 2.190074 8 N 2.554129 5.259444 7.415676 2.773449 4.359420 9 N 9.344967 12.690849 13.175360 9.030899 10.150141 10 C 7.183257 5.873613 6.196065 4.046337 2.079170 11 C 6.594910 4.059598 5.214814 3.773725 1.345978 12 C 4.082257 3.014365 5.819784 2.420189 1.442809 13 C 4.030440 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841395 15 C 3.714113 3.809505 5.599081 2.948698 5.046148 16 C 1.736434 4.219196 7.160984 2.936183 4.251364 17 C 1.713963 6.321443 9.527365 4.987028 5.904085 18 C 2.541438 6.340804 8.784346 4.085921 5.319631 19 C 8.185958 11.573506 12.272721 7.996034 9.149174 20 C 3.980823 7.627106 9.487874 4.765585 6.028480 21 C 4.697831 8.716311 10.843318 6.088769 7.024683 22 C 6.071533 9.943507 11.643304 6.976328 7.934504 23 C 6.761466 10.213689 11.229759 6.781308 7.979736 24 C 6.292356 9.306092 9.926493 5.622833 7.116255 25 C 4.977431 7.985146 8.984980 4.484034 6.091910 26 C 5.256059 2.374137 3.622685 2.353699 3.021106 27 C 6.417409 3.623392 2.346040 2.642861 3.658159 28 C 7.585879 4.077848 1.340745 4.028136 4.679477 29 C 7.827598 3.615557 2.348916 4.940199 5.158378 30 C 6.911238 2.342795 3.606130 4.791650 4.725786 31 C 5.591017 1.354064 4.064782 3.681009 3.695376 32 H 7.961162 6.948719 6.857856 4.775334 3.121048 33 H 6.793442 3.460617 4.977459 4.253142 2.136264 34 H 4.123366 4.779633 5.735198 0.975461 3.193166 35 H 2.838202 2.280770 6.221132 3.353831 4.118531 36 H 2.449563 7.230830 10.606884 6.051084 6.828113 37 H 4.422074 8.723742 11.369320 6.589971 7.276393 38 H 6.770050 10.806048 12.691760 7.998571 8.785091 39 H 7.118071 9.748742 9.769068 5.809909 7.443390 40 H 4.919140 7.364809 7.974933 3.631130 5.590464 41 H 6.557862 4.511603 2.590677 2.242621 3.761664 42 H 8.861465 4.503951 2.591667 5.984008 6.127520 43 H 7.349182 2.553719 4.506500 5.761039 5.458647 44 H 4.156910 2.309377 6.129586 3.357636 2.073867 45 H 3.483343 3.833428 6.766254 2.730056 2.039106 46 H 4.209363 4.649957 5.476554 2.608506 5.161666 47 H 3.466523 4.391132 6.573764 3.933044 5.952802 48 H 4.608326 3.474449 4.879192 3.346264 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409666 6.401551 0.000000 9 N 9.149639 11.217120 7.629067 0.000000 10 C 1.320579 1.357135 5.698296 9.902675 0.000000 11 C 2.202392 1.319529 5.646989 11.309456 2.083591 12 C 2.426120 3.598539 3.370295 10.045097 3.464987 13 C 3.299048 4.401208 2.971502 10.015632 4.285085 14 C 4.598567 5.887870 2.477496 10.048367 5.715638 15 C 5.728476 6.915869 3.170392 10.356435 6.767155 16 C 4.683776 6.410886 1.303407 8.889193 5.954835 17 C 5.986435 8.013297 2.305160 7.757093 7.302861 18 C 5.199807 7.333560 1.377326 6.859995 6.501441 19 C 8.212937 10.341344 6.483989 1.162038 9.052006 20 C 5.586529 7.825205 2.460862 5.391116 6.800076 21 C 6.496888 8.754484 3.730212 4.829993 7.667248 22 C 7.223549 9.472720 4.874594 3.508029 8.282050 23 C 7.153980 9.352149 5.086558 2.591445 8.114478 24 C 6.333418 8.483560 4.247805 3.510765 7.293912 25 C 5.497849 7.681144 2.867052 4.833027 6.595761 26 C 4.046111 4.374284 4.428895 11.355120 4.671998 27 C 4.424950 4.466754 5.189295 11.529605 4.794646 28 C 5.516512 5.054138 6.538653 12.845469 5.653698 29 C 6.208633 5.531378 7.209828 13.931138 6.335985 30 C 5.945507 5.452602 6.688143 13.797036 6.243157 31 C 4.932870 4.895896 5.361837 12.574549 5.461976 32 H 2.099364 2.149293 6.311808 9.590291 1.081614 33 H 3.231099 2.147082 6.148229 12.259022 3.143907 34 H 3.201827 4.964715 1.937986 8.169622 4.325863 35 H 5.080490 6.137187 3.321331 10.944401 6.141042 36 H 6.853721 8.903572 3.348550 7.711432 8.154750 37 H 6.862214 9.081587 4.070833 5.633879 8.060601 38 H 8.054062 10.286600 5.833975 3.487586 9.081627 39 H 6.598508 8.626326 4.888263 3.493138 7.434590 40 H 5.089272 7.160224 2.518060 5.648465 6.162407 41 H 4.207356 4.510728 4.934049 10.724509 4.581873 42 H 7.157930 6.259511 8.283499 14.934056 7.164436 43 H 6.741316 6.134104 7.447120 14.706845 7.016176 44 H 3.253885 3.964108 4.089454 10.979835 4.115340 45 H 2.503613 4.182481 2.757610 9.222775 3.736346 46 H 5.620913 6.929879 2.987789 9.629751 6.638848 47 H 6.624315 7.908862 3.466984 10.530731 7.727015 48 H 6.082177 6.931859 4.177755 11.319907 6.979232 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877254 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965323 2.519972 1.503000 2.479399 17 C 7.201063 4.781583 4.814260 3.912139 4.671090 18 C 6.654105 4.379646 4.269152 3.668530 4.344411 19 C 10.347453 8.967281 8.931535 8.917519 9.256020 20 C 7.363542 5.360685 5.283152 4.931259 5.474568 21 C 8.356866 6.405014 6.528713 6.143625 6.764496 22 C 9.233405 7.485447 7.595807 7.341332 7.878813 23 C 9.229322 7.676558 7.630755 7.540170 7.927109 24 C 8.338001 6.830279 6.598525 6.595057 6.865468 25 C 7.362473 5.630406 5.342197 5.233177 5.556321 26 C 3.298439 2.513575 1.523527 2.534455 2.996354 27 C 3.698476 3.578583 2.531648 3.620543 3.664090 28 C 4.368074 4.719046 3.806485 4.768240 4.659183 29 C 4.692153 5.078043 4.349579 5.121793 5.098815 30 C 4.377417 4.391278 3.848007 4.420005 4.640091 31 C 3.687249 3.108496 2.562034 3.122625 3.617304 32 H 3.127963 4.450962 5.212199 6.617681 7.616826 33 H 1.081244 2.861084 3.568712 4.865856 5.897372 34 H 4.335557 2.645420 1.922152 2.490589 3.086358 35 H 4.918214 2.741263 2.168084 1.093866 2.154941 36 H 8.121773 5.739928 5.873581 4.948501 5.670592 37 H 8.604332 6.557574 6.819629 6.309619 7.042771 38 H 10.074159 8.348307 8.558666 8.273502 8.858489 39 H 8.583005 7.287396 6.940375 7.071514 7.207812 40 H 6.806563 5.139123 4.622480 4.606714 4.783117 41 H 3.970098 3.816286 2.721736 3.860954 3.815912 42 H 5.524752 6.125767 5.433381 6.173121 6.063918 43 H 5.035306 5.072336 4.697069 5.094411 5.353375 44 H 2.733546 1.091619 2.187423 2.819835 4.228799 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043594 4.214329 2.777256 2.166533 1.092312 47 H 6.835103 4.710517 3.511528 2.171882 1.093110 48 H 5.861849 4.238081 2.825261 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736330 6.608997 5.697971 0.000000 20 C 3.594304 2.534701 1.469004 4.229084 0.000000 21 C 4.719908 3.027642 2.501791 3.716788 1.401856 22 C 5.975475 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539503 4.941196 3.761911 2.452557 2.423085 25 C 4.156203 3.761354 2.484648 3.718514 1.401197 26 C 3.860868 6.241342 5.754900 10.299059 6.765070 27 C 4.871048 7.235785 6.555914 10.538430 7.375727 28 C 6.125460 8.527669 7.908388 11.874846 8.755642 29 C 6.573441 8.982840 8.551298 12.920852 9.549412 30 C 5.867103 8.209146 7.960236 12.736006 9.093680 31 C 4.524966 6.847021 6.606916 11.493041 7.764079 32 H 6.734768 7.891983 7.003021 8.833089 7.088848 33 H 5.726390 7.627588 7.211632 11.268032 8.068067 34 H 2.449427 4.198630 3.183609 7.107949 3.791407 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490676 1.080480 2.214034 6.603482 2.937942 37 H 4.826435 2.740050 2.728140 4.582629 2.161682 38 H 6.864451 5.069375 4.647675 2.671689 3.407078 39 H 6.181867 5.880750 4.631887 2.674063 3.406856 40 H 3.775246 4.030582 2.683480 4.593671 2.150349 41 H 4.889204 7.135494 6.279337 9.776358 6.912618 42 H 7.638202 10.049921 9.628216 13.939486 10.620300 43 H 6.511044 8.766976 8.659810 13.627686 9.867902 44 H 3.387549 5.143002 5.010737 9.886221 6.130925 45 H 2.546514 3.913552 3.528518 8.130972 4.476557 46 H 2.764269 4.797625 4.187027 8.566503 5.081466 47 H 2.690369 4.481647 4.391715 9.422103 5.575193 48 H 3.434141 5.704556 5.400855 10.235441 6.522951 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037203 9.080039 9.037088 7.928992 6.716775 27 C 8.706943 9.616764 9.374750 8.153626 7.066779 28 C 10.089805 11.000314 10.734782 9.492254 8.429278 29 C 10.846829 11.857036 11.718219 10.530626 9.386360 30 C 10.325524 11.435303 11.459015 10.365944 9.133242 31 C 8.970756 10.103964 10.188218 9.146930 7.882909 32 H 7.861692 8.307920 8.037804 7.274651 6.769270 33 H 9.091081 10.051040 10.100880 9.189897 8.135256 34 H 5.119814 6.011376 5.855901 4.737750 3.548410 35 H 6.800498 8.070176 8.399377 7.541777 6.166721 36 H 2.929323 4.249268 5.271648 5.283885 4.287880 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056703 8.683350 7.410363 6.424818 42 H 11.924505 12.923847 12.756466 11.548473 10.425910 43 H 11.052959 12.214981 12.322075 11.275195 10.009895 44 H 7.096837 8.254939 8.566856 7.787670 6.550992 45 H 5.418763 6.521208 6.821033 6.100118 4.907649 46 H 6.437410 7.422763 7.300708 6.143282 4.914352 47 H 6.772038 7.925777 8.079165 7.113897 5.803896 48 H 7.827754 8.929294 8.928933 7.816080 6.534908 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647180 5.636789 6.471244 7.242247 7.251085 33 H 3.123121 3.608511 4.018185 4.037148 3.598060 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048802 4.095580 36 H 7.295102 8.311704 9.598268 10.022406 9.203764 37 H 8.338161 9.148743 10.518054 11.160987 10.515338 38 H 10.058883 10.640901 12.026465 12.853644 12.385868 39 H 8.153831 8.194075 9.479252 10.610503 10.587459 40 H 5.895950 6.129935 7.470313 8.476731 8.315552 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967094 4.035608 45 H 3.459160 4.487457 5.711461 6.131595 5.426067 46 H 3.320665 3.653180 4.737603 5.443686 5.226052 47 H 4.006115 4.725824 5.640502 5.962566 5.409025 48 H 2.663567 3.188114 3.927908 4.238670 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504139 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956629 4.914251 0.000000 35 H 2.824331 7.117141 4.793902 3.491833 0.000000 36 H 7.843998 8.692579 8.555292 5.240099 5.202169 37 H 9.137842 8.320762 9.275880 5.648703 6.813200 38 H 11.038824 9.063651 10.896896 7.035355 8.940030 39 H 9.445068 7.327912 9.457156 5.023259 8.080642 40 H 7.124055 6.406779 7.537825 2.760509 5.623179 41 H 3.368442 5.282073 4.153998 3.166232 4.518356 42 H 3.389593 8.028306 4.804142 6.929047 6.056309 43 H 2.135144 8.044009 4.123773 6.554277 4.566891 44 H 2.794776 5.150981 2.700679 3.634143 2.571259 45 H 4.099361 4.583060 3.797429 2.546994 3.019478 46 H 4.247893 7.381619 6.215963 2.660781 3.061639 47 H 4.429021 8.571898 6.826824 3.898462 2.516646 48 H 3.068112 7.874321 5.718284 3.755430 2.475617 36 37 38 39 40 36 H 0.000000 37 H 2.308869 0.000000 38 H 4.710680 2.459001 0.000000 39 H 6.298450 4.957222 4.301647 0.000000 40 H 4.759003 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814374 10.102512 7.348794 5.443128 42 H 11.085495 12.244286 13.925647 11.587202 9.496246 43 H 9.711942 11.159168 13.134113 11.549295 9.234272 44 H 6.034565 7.108851 9.064547 8.301822 6.104218 45 H 4.819486 5.519710 7.341606 6.672118 4.591800 46 H 5.809223 6.874064 8.448861 6.369885 4.033707 47 H 5.372350 6.959557 8.856145 7.532464 5.145922 48 H 6.701118 8.107871 9.919502 8.081758 5.695843 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514997 0.000000 45 H 4.563338 7.190333 6.075224 1.773788 0.000000 46 H 3.492229 6.400056 6.061620 4.762851 4.396052 47 H 4.894155 6.877867 5.989446 4.917821 4.818021 48 H 3.550416 5.136699 4.551170 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310902 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150647527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000038 0.000015 -0.000023 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 0.000000110 -0.000001015 -0.000000660 2 9 -0.000000050 -0.000000137 -0.000000103 3 9 0.000000751 0.000001416 0.000000642 4 8 0.000000321 0.000000574 -0.000000218 5 7 -0.000000666 0.000000078 0.000000829 6 7 -0.000000818 0.000000307 0.000000779 7 7 -0.000000784 0.000000551 0.000001199 8 7 0.000000253 -0.000000404 -0.000000288 9 7 -0.000000267 -0.000000190 0.000000046 10 6 -0.000000893 0.000000899 0.000000892 11 6 -0.000000330 0.000000631 0.000000680 12 6 -0.000000349 0.000000202 0.000000208 13 6 0.000000259 -0.000000266 0.000000039 14 6 0.000000298 -0.000000325 -0.000000446 15 6 0.000000643 -0.000000090 -0.000000584 16 6 -0.000000342 -0.000000411 -0.000000479 17 6 -0.000000229 -0.000001098 -0.000000763 18 6 -0.000000132 -0.000000634 -0.000000328 19 6 -0.000000194 -0.000000263 -0.000000071 20 6 -0.000000110 -0.000000529 -0.000000528 21 6 -0.000000425 -0.000000904 -0.000000349 22 6 -0.000000666 -0.000000640 -0.000000302 23 6 -0.000000072 -0.000000437 -0.000000171 24 6 0.000000110 -0.000000090 -0.000000133 25 6 0.000000007 -0.000000043 -0.000000216 26 6 0.000000229 0.000000371 0.000000079 27 6 0.000000503 0.000000762 0.000000308 28 6 0.000000897 0.000000949 0.000000165 29 6 0.000000576 0.000000832 0.000000406 30 6 0.000000336 0.000000475 0.000000174 31 6 0.000000204 0.000000211 -0.000000065 32 1 -0.000001035 0.000000761 0.000001245 33 1 -0.000000650 0.000000441 0.000000729 34 1 -0.000000005 0.000000085 0.000000323 35 1 0.000000225 -0.000000359 -0.000000417 36 1 -0.000000412 -0.000001263 -0.000000916 37 1 -0.000000568 -0.000001183 -0.000000528 38 1 -0.000000646 -0.000000972 -0.000000360 39 1 0.000000264 0.000000221 0.000000003 40 1 0.000000355 -0.000000009 -0.000000141 41 1 0.000000558 0.000000858 0.000000409 42 1 0.000000749 0.000001037 0.000000374 43 1 0.000000319 0.000000322 0.000000052 44 1 -0.000000554 -0.000000216 0.000000227 45 1 -0.000000485 -0.000000328 0.000000110 46 1 0.000000926 0.000000098 -0.000000463 47 1 0.000000908 -0.000000346 -0.000000860 48 1 0.000000882 0.000000075 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000066 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= 1.96D-11 DEPred=-4.26D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00285 0.00314 0.00375 0.00774 Eigenvalues --- 0.00916 0.01001 0.01359 0.01533 0.01654 Eigenvalues --- 0.01805 0.01888 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02294 0.02395 Eigenvalues --- 0.02430 0.02496 0.02628 0.03164 0.04407 Eigenvalues --- 0.04738 0.04880 0.05161 0.05452 0.05573 Eigenvalues --- 0.05618 0.06059 0.06529 0.06859 0.07398 Eigenvalues --- 0.07942 0.08353 0.08955 0.09619 0.12694 Eigenvalues --- 0.14884 0.15319 0.15825 0.15928 0.15949 Eigenvalues --- 0.15988 0.16000 0.16008 0.16008 0.16009 Eigenvalues --- 0.16022 0.16108 0.16127 0.16856 0.18840 Eigenvalues --- 0.19397 0.19789 0.21202 0.21604 0.21957 Eigenvalues --- 0.22252 0.22918 0.22965 0.23564 0.23734 Eigenvalues --- 0.23951 0.24373 0.24640 0.24911 0.24957 Eigenvalues --- 0.25041 0.25135 0.25462 0.25868 0.26721 Eigenvalues --- 0.28159 0.29309 0.30434 0.30646 0.31755 Eigenvalues --- 0.33216 0.33768 0.33933 0.34462 0.34522 Eigenvalues --- 0.34590 0.34718 0.34813 0.35226 0.35339 Eigenvalues --- 0.35420 0.35474 0.35488 0.35504 0.35555 Eigenvalues --- 0.35787 0.35973 0.36169 0.36220 0.36893 Eigenvalues --- 0.39241 0.39808 0.41394 0.42343 0.42654 Eigenvalues --- 0.42985 0.44396 0.44999 0.45624 0.46813 Eigenvalues --- 0.46988 0.47140 0.47646 0.47973 0.48200 Eigenvalues --- 0.48302 0.49109 0.50034 0.51031 0.51555 Eigenvalues --- 0.52953 0.53842 0.54542 0.56341 0.59470 Eigenvalues --- 0.63672 0.66892 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.29502675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50737 0.49263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86112 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 -0.00000 0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 -0.00000 0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 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0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.929202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686266 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367686 9.393046 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098572 10.919096 5.979707 7 7 0 2.727755 12.578490 4.577371 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039445 11.775697 5.626269 11 6 0 1.508603 12.177250 4.271048 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112216 6.373144 10.060942 22 6 0 0.817157 5.799517 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268006 5.364666 9.017975 25 6 0 1.329345 5.937611 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984008 11.826395 6.150788 33 1 0 0.881826 12.566882 3.480842 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212379 8.964076 4.134458 36 1 0 -2.732090 7.071786 8.952310 37 1 0 -1.024523 6.785516 10.479747 38 1 0 0.627221 5.750531 11.978821 39 1 0 3.196431 4.971461 8.617812 40 1 0 1.520086 5.990592 7.108876 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430104 10.843370 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937598 11.088651 4.821835 45 1 0 -0.264824 10.108359 6.138165 46 1 0 -0.464708 6.500487 3.634451 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355304 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904226 5.598979 2.832830 0.000000 6 N 5.897995 5.201972 6.229322 3.087744 1.348211 7 N 7.617662 5.368578 5.632446 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030894 10.150121 10 C 7.183261 5.873625 6.196085 4.046334 2.079170 11 C 6.594928 4.059611 5.214798 3.773706 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987029 5.904093 18 C 2.541439 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272713 7.996029 9.149156 20 C 3.980823 7.627109 9.487871 4.765583 6.028472 21 C 4.697831 8.716327 10.843326 6.088781 7.024705 22 C 6.071532 9.943520 11.643310 6.976336 7.934518 23 C 6.761467 10.213689 11.229752 6.781303 7.979721 24 C 6.292358 9.306081 9.926474 5.622814 7.116210 25 C 4.977434 7.985134 8.984961 4.484013 6.091865 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961161 6.948731 6.857886 4.775334 3.121048 33 H 6.793467 3.460631 4.977420 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051085 6.828124 37 H 4.422072 8.723771 11.369340 6.589995 7.276443 38 H 6.770049 10.806068 12.691773 7.998586 8.785122 39 H 7.118074 9.748720 9.769037 5.809879 7.443321 40 H 4.919145 7.364786 7.974900 3.631089 5.590389 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156932 2.309378 6.129584 3.357636 2.073868 45 H 3.483355 3.833426 6.766255 2.730057 2.039105 46 H 4.209357 4.649951 5.476544 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933045 5.952802 48 H 4.608317 3.474441 4.879195 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149611 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902633 0.000000 11 C 2.202392 1.319529 5.646978 11.309427 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915863 3.170397 10.356444 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986432 8.013303 2.305159 7.757095 7.302859 18 C 5.199797 7.333552 1.377326 6.859996 6.501428 19 C 8.212910 10.341305 6.483990 1.162038 9.051967 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496903 8.754502 3.730216 4.829993 7.667260 22 C 7.223556 9.472727 4.874597 3.508029 8.282053 23 C 7.153955 9.352115 5.086559 2.591445 8.114443 24 C 6.333362 8.483489 4.247803 3.510765 7.293841 25 C 5.497793 7.681078 2.867048 4.833027 6.595693 26 C 4.046126 4.374285 4.428894 11.355115 4.672010 27 C 4.424971 4.466750 5.189292 11.529599 4.794661 28 C 5.516535 5.054139 6.538651 12.845462 5.653717 29 C 6.208653 5.531385 7.209827 13.931132 6.336005 30 C 5.945524 5.452615 6.688143 13.797032 6.243175 31 C 4.932883 4.895906 5.361837 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590240 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201826 4.964697 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853718 8.903582 3.348550 7.711437 8.154750 37 H 6.862257 9.081639 4.070840 5.633877 8.060645 38 H 8.054086 10.286628 5.833979 3.487586 9.081650 39 H 6.598428 8.626222 4.888259 3.493139 7.434488 40 H 5.089186 7.160124 2.518054 5.648465 6.162306 41 H 4.207377 4.510717 4.934046 10.724501 4.581885 42 H 7.157951 6.259519 8.283498 14.934050 7.164457 43 H 6.741331 6.134120 7.447121 14.706842 7.016195 44 H 3.253882 3.964113 4.089457 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620919 6.929865 2.987798 9.629765 6.638846 47 H 6.624317 7.908858 3.466987 10.530739 7.727014 48 H 6.082189 6.931858 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347426 8.967276 8.931532 8.917520 9.256028 20 C 7.363532 5.360688 5.283152 4.931260 5.474572 21 C 8.356888 6.405040 6.528727 6.143630 6.764495 22 C 9.233418 7.485466 7.595818 7.341336 7.878814 23 C 9.229300 7.676555 7.630752 7.540171 7.927117 24 C 8.337945 6.830254 6.598509 6.595055 6.865481 25 C 7.362419 5.630380 5.342180 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604387 6.557620 6.819655 6.309628 7.042766 38 H 10.074191 8.348338 8.558683 8.273508 8.858486 39 H 8.582920 7.287355 6.940349 7.071510 7.207830 40 H 6.806477 5.139074 4.622447 4.606708 4.783139 41 H 3.970078 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734760 7.891975 7.003004 8.833040 7.088821 33 H 5.726392 7.627606 7.211635 11.268008 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776350 6.912614 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511046 8.766983 8.659814 13.627683 9.867904 44 H 3.387557 5.143021 5.010748 9.886219 6.130931 45 H 2.546515 3.913565 3.528524 8.130970 4.476560 46 H 2.764271 4.797623 4.187032 8.566516 5.081474 47 H 2.690367 4.481636 4.391713 9.422110 5.575193 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080048 9.037086 7.928976 6.716758 27 C 8.706953 9.616772 9.374745 8.153608 7.066760 28 C 10.089815 11.000321 10.734776 9.492236 8.429260 29 C 10.846840 11.857044 11.718215 10.530610 9.386343 30 C 10.325537 11.435314 11.459012 10.365929 9.133227 31 C 8.970770 10.103975 10.188217 9.146916 7.882895 32 H 7.861699 8.307916 8.037761 7.274570 6.769195 33 H 9.091108 10.051056 10.100861 9.189846 8.135208 34 H 5.119824 6.011383 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410343 6.424797 42 H 11.924516 12.923855 12.756461 11.548456 10.425894 43 H 11.052973 12.214992 12.322073 11.275181 10.009882 44 H 7.096866 8.254961 8.566856 7.787650 6.550971 45 H 5.418792 6.521230 6.821032 6.100095 4.907623 46 H 6.437411 7.422767 7.300720 6.143302 4.914372 47 H 6.772027 7.925770 8.079170 7.113914 5.803914 48 H 7.827755 8.929297 8.928942 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471271 7.242273 7.251108 33 H 3.123101 3.608478 4.018152 4.037126 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203769 37 H 8.338186 9.148766 10.518076 11.161011 10.515364 38 H 10.058900 10.640916 12.026479 12.853659 12.385886 39 H 8.153804 8.194045 9.479222 10.610474 10.587433 40 H 5.895919 6.129901 7.470281 8.476702 8.315525 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692572 8.555317 5.240098 5.202169 37 H 9.137869 8.320801 9.275939 5.648723 6.813209 38 H 11.038842 9.063670 10.896932 7.035368 8.940036 39 H 9.445043 7.327797 9.457076 5.023233 8.080635 40 H 7.124028 6.406671 7.537745 2.760468 5.623172 41 H 3.368442 5.282092 4.153960 3.166231 4.518356 42 H 3.389593 8.028335 4.804120 6.929047 6.056312 43 H 2.135144 8.044032 4.123775 6.554277 4.566895 44 H 2.794775 5.150980 2.700692 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546994 3.019470 46 H 4.247885 7.381621 6.215939 2.660786 3.061638 47 H 4.429021 8.571897 6.826817 3.898463 2.516649 48 H 3.068107 7.874332 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814393 10.102524 7.348761 5.443091 42 H 11.085498 12.244309 13.925663 11.587174 9.496218 43 H 9.711949 11.159195 13.134132 11.549270 9.234248 44 H 6.034586 7.108902 9.064581 8.301786 6.104177 45 H 4.819501 5.519761 7.341640 6.672081 4.591752 46 H 5.809220 6.874061 8.448862 6.369910 4.033737 47 H 5.372337 6.959536 8.856131 7.532490 5.145955 48 H 6.701111 8.107868 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152719031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3586 1031. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000081 -0.000000994 -0.000000794 2 9 -0.000000016 -0.000000166 -0.000000120 3 9 0.000000895 0.000001372 0.000000559 4 8 0.000000198 0.000000350 0.000000165 5 7 -0.000000481 0.000000294 0.000000612 6 7 -0.000000681 0.000000331 0.000000720 7 7 -0.000000885 0.000000811 0.000001039 8 7 0.000000053 -0.000000367 -0.000000330 9 7 -0.000000268 -0.000000183 0.000000016 10 6 -0.000000904 0.000000522 0.000001153 11 6 -0.000000672 0.000000490 0.000000760 12 6 -0.000000447 -0.000000046 0.000000221 13 6 0.000000123 0.000000061 0.000000035 14 6 0.000000259 -0.000000246 -0.000000344 15 6 0.000000761 -0.000000102 -0.000000577 16 6 0.000000050 -0.000000480 -0.000000471 17 6 -0.000000197 -0.000001036 -0.000000697 18 6 -0.000000069 -0.000000653 -0.000000496 19 6 -0.000000220 -0.000000270 -0.000000047 20 6 -0.000000144 -0.000000553 -0.000000405 21 6 -0.000000380 -0.000000842 -0.000000394 22 6 -0.000000430 -0.000000727 -0.000000328 23 6 -0.000000230 -0.000000343 -0.000000211 24 6 0.000000047 -0.000000093 -0.000000095 25 6 0.000000098 -0.000000196 -0.000000185 26 6 0.000000268 0.000000356 0.000000141 27 6 0.000000539 0.000000751 0.000000279 28 6 0.000000698 0.000000982 0.000000373 29 6 0.000000600 0.000000849 0.000000310 30 6 0.000000370 0.000000457 0.000000120 31 6 0.000000187 0.000000228 0.000000054 32 1 -0.000000922 0.000000802 0.000001272 33 1 -0.000000582 0.000000445 0.000000765 34 1 0.000000164 0.000000178 0.000000015 35 1 0.000000170 -0.000000421 -0.000000447 36 1 -0.000000377 -0.000001307 -0.000000832 37 1 -0.000000600 -0.000001113 -0.000000544 38 1 -0.000000637 -0.000000942 -0.000000383 39 1 0.000000219 0.000000202 0.000000023 40 1 0.000000286 0.000000022 -0.000000161 41 1 0.000000572 0.000000881 0.000000357 42 1 0.000000735 0.000001037 0.000000386 43 1 0.000000308 0.000000319 0.000000070 44 1 -0.000000496 -0.000000211 0.000000153 45 1 -0.000000513 -0.000000255 0.000000106 46 1 0.000000866 0.000000091 -0.000000480 47 1 0.000000873 -0.000000348 -0.000000843 48 1 0.000000893 0.000000062 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000021 Search for a local minimum. Step number 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 95 DE= -1.00D-11 DEPred=-2.93D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00275 0.00317 0.00378 0.00777 Eigenvalues --- 0.00915 0.00993 0.01392 0.01512 0.01658 Eigenvalues --- 0.01805 0.01888 0.02037 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02180 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02263 0.02272 0.02296 0.02389 Eigenvalues --- 0.02443 0.02501 0.02628 0.03170 0.04465 Eigenvalues --- 0.04753 0.04901 0.05130 0.05430 0.05568 Eigenvalues --- 0.05620 0.06027 0.06522 0.06876 0.07251 Eigenvalues --- 0.07896 0.08343 0.08961 0.09624 0.12680 Eigenvalues --- 0.14812 0.15256 0.15859 0.15930 0.15951 Eigenvalues --- 0.15984 0.16000 0.16007 0.16008 0.16010 Eigenvalues --- 0.16024 0.16113 0.16128 0.16868 0.18687 Eigenvalues --- 0.19411 0.19693 0.21274 0.21860 0.21957 Eigenvalues --- 0.22230 0.22850 0.22971 0.23592 0.23726 Eigenvalues --- 0.23954 0.24458 0.24596 0.24897 0.24961 Eigenvalues --- 0.25044 0.25153 0.25451 0.25869 0.26788 Eigenvalues --- 0.28192 0.29294 0.30436 0.30639 0.31631 Eigenvalues --- 0.33175 0.33901 0.34048 0.34455 0.34525 Eigenvalues --- 0.34604 0.34720 0.34813 0.35179 0.35339 Eigenvalues --- 0.35420 0.35472 0.35491 0.35503 0.35561 Eigenvalues --- 0.35786 0.35968 0.36157 0.36237 0.36946 Eigenvalues --- 0.39260 0.39806 0.41479 0.42390 0.42681 Eigenvalues --- 0.43204 0.44449 0.45311 0.45621 0.46817 Eigenvalues --- 0.46994 0.47174 0.47423 0.47920 0.48149 Eigenvalues --- 0.48222 0.49079 0.50172 0.50676 0.51760 Eigenvalues --- 0.52944 0.53864 0.54530 0.56300 0.59543 Eigenvalues --- 0.63692 0.66977 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.82778917D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34646502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.473429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017048 10.803554 2.800266 3 9 0 2.367693 9.393053 -0.053796 4 8 0 1.083269 8.432204 4.456985 5 7 0 1.115165 11.191258 5.098502 6 7 0 2.098573 10.919098 5.979700 7 7 0 2.727738 12.578507 4.577373 8 7 0 -0.485000 7.382052 6.489157 9 7 0 3.758841 4.215539 11.981487 10 6 0 3.039439 11.775708 5.626264 11 6 0 1.508588 12.177262 4.271053 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194241 4.173445 14 6 0 -1.349250 8.335511 4.372090 15 6 0 -1.352991 7.109445 3.452107 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977915 4.697866 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112205 6.373165 10.060945 22 6 0 0.817166 5.799536 10.912017 23 6 0 2.015255 5.289612 10.393450 24 6 0 2.267993 5.364637 9.017972 25 6 0 1.329334 5.937585 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174579 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310028 10.521391 0.047567 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984004 11.826408 6.150778 33 1 0 0.881805 12.566896 3.480853 34 1 0 0.929527 8.011447 5.323503 35 1 0 -2.212377 8.964069 4.134454 36 1 0 -2.732086 7.071794 8.952313 37 1 0 -1.024502 6.785558 10.479751 38 1 0 0.627239 5.750568 11.978826 39 1 0 3.196408 4.971412 8.617807 40 1 0 1.520067 5.990549 7.108870 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937603 11.088646 4.821837 45 1 0 -0.264824 10.108356 6.138166 46 1 0 -0.464700 6.500484 3.634453 47 1 0 -2.240770 6.497980 3.633344 48 1 0 -1.355294 7.415904 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431357 3.904223 5.598977 2.832833 0.000000 6 N 5.897992 5.201969 6.229311 3.087741 1.348211 7 N 7.617654 5.368572 5.632449 4.462129 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359416 9 N 9.344968 12.690849 13.175355 9.030896 10.150132 10 C 7.183257 5.873620 6.196077 4.046336 2.079170 11 C 6.594918 4.059605 5.214806 3.773715 1.345978 12 C 4.082263 3.014365 5.819784 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714109 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713962 6.321448 9.527365 4.987028 5.904088 18 C 2.541438 6.340807 8.784345 4.085921 5.319629 19 C 8.185959 11.573506 12.272715 7.996031 9.149165 20 C 3.980823 7.627108 9.487871 4.765584 6.028475 21 C 4.697831 8.716319 10.843321 6.088774 7.024692 22 C 6.071533 9.943514 11.643305 6.976331 7.934509 23 C 6.761466 10.213690 11.229754 6.781305 7.979728 24 C 6.292357 9.306087 9.926483 5.622824 7.116234 25 C 4.977432 7.985141 8.984969 4.484024 6.091888 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911242 2.342795 3.606130 4.791650 4.725790 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961160 6.948726 6.857873 4.775335 3.121048 33 H 6.793454 3.460625 4.977438 4.253129 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230835 10.606883 6.051084 6.828117 37 H 4.422073 8.723756 11.369329 6.589982 7.276415 38 H 6.770050 10.806058 12.691764 7.998577 8.785104 39 H 7.118072 9.748732 9.769052 5.809895 7.443358 40 H 4.919143 7.364799 7.974917 3.631111 5.590430 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127523 43 H 7.349187 2.553719 4.506499 5.761040 5.458651 44 H 4.156920 2.309378 6.129585 3.357636 2.073868 45 H 3.483348 3.833427 6.766254 2.730057 2.039105 46 H 4.209361 4.649953 5.476548 2.608507 5.161664 47 H 3.466516 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474444 4.879195 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409659 6.401543 0.000000 9 N 9.149625 11.217098 7.629068 0.000000 10 C 1.320579 1.357135 5.698287 9.902654 0.000000 11 C 2.202393 1.319529 5.646983 11.309441 2.083591 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299052 4.401206 2.971501 10.015630 4.285086 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170394 10.356440 6.767157 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986431 8.013298 2.305159 7.757094 7.302858 18 C 5.199800 7.333555 1.377326 6.859996 6.501433 19 C 8.212923 10.341324 6.483990 1.162038 9.051986 20 C 5.586520 7.825195 2.460862 5.391117 6.800064 21 C 6.496892 8.754490 3.730214 4.829993 7.667251 22 C 7.223550 9.472721 4.874595 3.508029 8.282048 23 C 7.153967 9.352131 5.086559 2.591445 8.114460 24 C 6.333391 8.483525 4.247804 3.510765 7.293878 25 C 5.497823 7.681112 2.867050 4.833027 6.595728 26 C 4.046120 4.374285 4.428894 11.355117 4.672005 27 C 4.424962 4.466753 5.189293 11.529601 4.794655 28 C 5.516525 5.054140 6.538651 12.845465 5.653709 29 C 6.208644 5.531382 7.209827 13.931135 6.335997 30 C 5.945516 5.452610 6.688143 13.797034 6.243167 31 C 4.932877 4.895902 5.361837 12.574547 5.461985 32 H 2.099364 2.149293 6.311798 9.590265 1.081614 33 H 3.231099 2.147082 6.148224 12.259008 3.143907 34 H 3.201827 4.964705 1.937983 8.169620 4.325858 35 H 5.080487 6.137187 3.321331 10.944401 6.141040 36 H 6.853717 8.903575 3.348550 7.711435 8.154748 37 H 6.862231 9.081609 4.070836 5.633878 8.060618 38 H 8.054070 10.286610 5.833976 3.487586 9.081634 39 H 6.598471 8.626277 4.888261 3.493139 7.434542 40 H 5.089233 7.160177 2.518058 5.648465 6.162360 41 H 4.207368 4.510723 4.934047 10.724504 4.581881 42 H 7.157942 6.259516 8.283499 14.934052 7.164448 43 H 6.741325 6.134113 7.447121 14.706844 7.016187 44 H 3.253883 3.964110 4.089456 10.979835 4.115340 45 H 2.503609 4.182481 2.757609 9.222775 3.736344 46 H 5.620916 6.929872 2.987794 9.629758 6.638847 47 H 6.624317 7.908861 3.466985 10.530734 7.727015 48 H 6.082185 6.931860 4.177758 11.319913 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781588 4.814262 3.912139 4.671088 18 C 6.654103 4.379649 4.269153 3.668531 4.344412 19 C 10.347439 8.967279 8.931533 8.917520 9.256024 20 C 7.363536 5.360687 5.283152 4.931260 5.474570 21 C 8.356875 6.405026 6.528719 6.143627 6.764496 22 C 9.233410 7.485456 7.595812 7.341333 7.878814 23 C 9.229311 7.676557 7.630753 7.540170 7.927113 24 C 8.337974 6.830268 6.598517 6.595056 6.865474 25 C 7.362447 5.630394 5.342189 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377419 4.391278 3.848008 4.420006 4.640089 31 C 3.687252 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617681 7.616829 33 H 1.081243 2.861084 3.568705 4.865854 5.897365 34 H 4.335547 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741260 2.168083 1.093866 2.154941 36 H 8.121780 5.739934 5.873583 4.948500 5.670589 37 H 8.604357 6.557595 6.819641 6.309623 7.042769 38 H 10.074172 8.348322 8.558674 8.273505 8.858488 39 H 8.582965 7.287378 6.940363 7.071512 7.207820 40 H 6.806523 5.139101 4.622465 4.606712 4.783128 41 H 3.970088 3.816285 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063917 43 H 5.035312 5.072337 4.697070 5.094412 5.353373 44 H 2.733550 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043586 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871047 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982841 8.551298 12.920848 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093680 31 C 4.524967 6.847025 6.606917 11.493040 7.764079 32 H 6.734763 7.891976 7.003011 8.833063 7.088832 33 H 5.726390 7.627596 7.211633 11.268019 8.068063 34 H 2.449425 4.198629 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049922 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659812 13.627684 9.867903 44 H 3.387553 5.143011 5.010742 9.886221 6.130928 45 H 2.546514 3.913558 3.528521 8.130972 4.476559 46 H 2.764270 4.797625 4.187031 8.566510 5.081470 47 H 2.690368 4.481642 4.391714 9.422106 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080043 9.037087 7.928984 6.716767 27 C 8.706947 9.616767 9.374747 8.153617 7.066769 28 C 10.089808 11.000317 10.734778 9.492244 8.429269 29 C 10.846833 11.857039 11.718216 10.530618 9.386351 30 C 10.325530 11.435308 11.459014 10.365937 9.133235 31 C 8.970763 10.103969 10.188218 9.146923 7.882903 32 H 7.861691 8.307914 8.037781 7.274612 6.769234 33 H 9.091093 10.051047 10.100870 9.189872 8.135233 34 H 5.119818 6.011378 5.855899 4.737742 3.548400 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683346 7.410352 6.424807 42 H 11.924509 12.923850 12.756463 11.548464 10.425901 43 H 11.052966 12.214987 12.322074 11.275189 10.009889 44 H 7.096851 8.254950 8.566857 7.787662 6.550983 45 H 5.418776 6.521218 6.821033 6.100108 4.907638 46 H 6.437412 7.422766 7.300714 6.143292 4.914362 47 H 6.772032 7.925773 8.079167 7.113904 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636801 6.471259 7.242262 7.251098 33 H 3.123111 3.608494 4.018168 4.037137 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338172 9.148753 10.518064 11.160998 10.515350 38 H 10.058890 10.640907 12.026470 12.853650 12.385876 39 H 8.153818 8.194060 9.479237 10.610489 10.587447 40 H 5.895936 6.129918 7.470297 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956625 4.914240 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844002 8.692572 8.555304 5.240098 5.202169 37 H 9.137855 8.320776 9.275907 5.648711 6.813204 38 H 11.038833 9.063655 10.896912 7.035360 8.940033 39 H 9.445056 7.327858 9.457117 5.023247 8.080639 40 H 7.124042 6.406729 7.537787 2.760490 5.623176 41 H 3.368442 5.282085 4.153978 3.166231 4.518356 42 H 3.389593 8.028322 4.804131 6.929047 6.056311 43 H 2.135144 8.044022 4.123774 6.554277 4.566894 44 H 2.794776 5.150980 2.700686 3.634143 2.571258 45 H 4.099361 4.583056 3.797432 2.546994 3.019473 46 H 4.247888 7.381621 6.215950 2.660784 3.061639 47 H 4.429021 8.571898 6.826821 3.898462 2.516648 48 H 3.068109 7.874329 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814382 10.102516 7.348777 5.443109 42 H 11.085497 12.244297 13.925654 11.587188 9.496232 43 H 9.711946 11.159181 13.134122 11.549283 9.234261 44 H 6.034575 7.108876 9.064563 8.301806 6.104200 45 H 4.819493 5.519734 7.341622 6.672102 4.591779 46 H 5.809223 6.874064 8.448863 6.369897 4.033722 47 H 5.372344 6.959547 8.856138 7.532475 5.145937 48 H 6.701115 8.107870 9.919503 8.081767 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877868 5.989447 4.917822 4.818020 48 H 3.550420 5.136698 4.551166 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151486610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3633 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001000 -0.000000729 2 9 -0.000000019 -0.000000157 -0.000000112 3 9 0.000000866 0.000001379 0.000000574 4 8 0.000000224 0.000000412 0.000000102 5 7 -0.000000599 0.000000170 0.000000638 6 7 -0.000000768 0.000000408 0.000000758 7 7 -0.000000791 0.000000692 0.000001130 8 7 0.000000151 -0.000000378 -0.000000318 9 7 -0.000000234 -0.000000193 0.000000050 10 6 -0.000000857 0.000000673 0.000001009 11 6 -0.000000547 0.000000517 0.000000800 12 6 -0.000000399 0.000000017 0.000000218 13 6 0.000000161 -0.000000004 0.000000004 14 6 0.000000271 -0.000000264 -0.000000387 15 6 0.000000741 -0.000000084 -0.000000580 16 6 -0.000000047 -0.000000481 -0.000000462 17 6 -0.000000227 -0.000001068 -0.000000704 18 6 -0.000000125 -0.000000626 -0.000000479 19 6 -0.000000446 -0.000000139 -0.000000259 20 6 -0.000000129 -0.000000556 -0.000000411 21 6 -0.000000383 -0.000000875 -0.000000336 22 6 -0.000000375 -0.000000779 -0.000000371 23 6 -0.000000097 -0.000000416 -0.000000125 24 6 0.000000073 -0.000000097 0.000000068 25 6 0.000000103 -0.000000165 -0.000000201 26 6 0.000000250 0.000000373 0.000000105 27 6 0.000000506 0.000000762 0.000000295 28 6 0.000000745 0.000000967 0.000000332 29 6 0.000000588 0.000000848 0.000000332 30 6 0.000000357 0.000000460 0.000000149 31 6 0.000000223 0.000000198 0.000000031 32 1 -0.000000982 0.000000786 0.000001246 33 1 -0.000000606 0.000000440 0.000000738 34 1 0.000000120 0.000000151 0.000000079 35 1 0.000000177 -0.000000405 -0.000000444 36 1 -0.000000373 -0.000001292 -0.000000877 37 1 -0.000000604 -0.000001151 -0.000000555 38 1 -0.000000663 -0.000000960 -0.000000415 39 1 0.000000212 0.000000247 0.000000010 40 1 0.000000309 0.000000043 -0.000000161 41 1 0.000000569 0.000000875 0.000000366 42 1 0.000000738 0.000001039 0.000000377 43 1 0.000000310 0.000000324 0.000000063 44 1 -0.000000513 -0.000000213 0.000000177 45 1 -0.000000505 -0.000000283 0.000000114 46 1 0.000000879 0.000000091 -0.000000473 47 1 0.000000875 -0.000000352 -0.000000843 48 1 0.000000888 0.000000066 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000040 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 96 DE= -1.27D-11 DEPred=-3.47D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00267 0.00313 0.00368 0.00774 Eigenvalues --- 0.00922 0.01006 0.01365 0.01534 0.01656 Eigenvalues --- 0.01805 0.01889 0.02035 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02295 0.02398 Eigenvalues --- 0.02432 0.02497 0.02629 0.03165 0.04415 Eigenvalues --- 0.04738 0.04877 0.05161 0.05443 0.05574 Eigenvalues --- 0.05621 0.06061 0.06526 0.06887 0.07376 Eigenvalues --- 0.07957 0.08349 0.08953 0.09623 0.12696 Eigenvalues --- 0.14897 0.15323 0.15836 0.15926 0.15944 Eigenvalues --- 0.15989 0.16000 0.16007 0.16008 0.16009 Eigenvalues --- 0.16020 0.16109 0.16124 0.16848 0.18845 Eigenvalues --- 0.19397 0.19814 0.21213 0.21717 0.21951 Eigenvalues --- 0.22261 0.22913 0.22965 0.23568 0.23739 Eigenvalues --- 0.23953 0.24424 0.24636 0.24907 0.24956 Eigenvalues --- 0.25045 0.25143 0.25465 0.25868 0.26741 Eigenvalues --- 0.28190 0.29304 0.30432 0.30675 0.31773 Eigenvalues --- 0.33229 0.33870 0.33967 0.34457 0.34523 Eigenvalues --- 0.34598 0.34710 0.34810 0.35220 0.35338 Eigenvalues --- 0.35420 0.35474 0.35488 0.35504 0.35563 Eigenvalues --- 0.35790 0.35967 0.36171 0.36230 0.36930 Eigenvalues --- 0.39186 0.39808 0.41380 0.42357 0.42542 Eigenvalues --- 0.43010 0.44427 0.45295 0.45634 0.46814 Eigenvalues --- 0.47000 0.47149 0.47639 0.47949 0.48184 Eigenvalues --- 0.48261 0.49061 0.50220 0.51148 0.51737 Eigenvalues --- 0.52924 0.53858 0.54557 0.56339 0.59517 Eigenvalues --- 0.63680 0.66813 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.70610511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24409341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000038 0.000004 NO Predicted change in Energy=-2.140223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973199 6.686265 2 9 0 -2.017047 10.803566 2.800270 3 9 0 2.367671 9.393028 -0.053810 4 8 0 1.083264 8.432206 4.456984 5 7 0 1.115181 11.191251 5.098501 6 7 0 2.098568 10.919099 5.979725 7 7 0 2.727782 12.578467 4.577373 8 7 0 -0.485001 7.382066 6.489162 9 7 0 3.758853 4.215566 11.981489 10 6 0 3.039452 11.775689 5.626288 11 6 0 1.508633 12.177231 4.271037 12 6 0 -0.112508 10.433360 5.107231 13 6 0 -0.056901 9.194245 4.173445 14 6 0 -1.349256 8.335523 4.372095 15 6 0 -1.353010 7.109460 3.452109 16 6 0 -1.469538 7.890089 5.802525 17 6 0 -2.182039 7.279755 8.045875 18 6 0 -0.861748 7.036276 7.768036 19 6 0 2.977925 4.697888 11.268854 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112232 6.373111 10.060939 22 6 0 0.817142 5.799488 10.912010 23 6 0 2.015262 5.289627 10.393450 24 6 0 2.268026 5.364708 9.017981 25 6 0 1.329363 5.937649 8.174896 26 6 0 0.057227 9.651101 2.724516 27 6 0 1.174567 9.305659 1.964301 28 6 0 1.282512 9.740922 0.652585 29 6 0 0.310015 10.521381 0.047561 30 6 0 -0.809296 10.873658 0.794002 31 6 0 -0.914877 10.437471 2.104076 32 1 0 3.984007 11.826388 6.150820 33 1 0 0.881870 12.566855 3.480816 34 1 0 0.929521 8.011452 5.323502 35 1 0 -2.212379 8.964089 4.134464 36 1 0 -2.732097 7.071767 8.952304 37 1 0 -1.024554 6.785452 10.479740 38 1 0 0.627194 5.750475 11.978813 39 1 0 3.196464 4.971532 8.617821 40 1 0 1.520117 5.990656 7.108885 41 1 0 1.954783 8.699928 2.408049 42 1 0 0.430092 10.843359 -0.980669 43 1 0 -1.602566 11.481863 0.373420 44 1 0 -0.937589 11.088662 4.821833 45 1 0 -0.264821 10.108366 6.138163 46 1 0 -0.464720 6.500494 3.634446 47 1 0 -2.240790 6.497997 3.633352 48 1 0 -1.355321 7.415920 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240280 4.787499 0.000000 5 N 5.431378 3.904231 5.598986 2.832825 0.000000 6 N 5.897998 5.201977 6.229354 3.087753 1.348210 7 N 7.617676 5.368591 5.632455 4.462109 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359406 9 N 9.344968 12.690844 13.175353 9.030891 10.150109 10 C 7.183267 5.873634 6.196117 4.046335 2.079169 11 C 6.594948 4.059622 5.214790 3.773690 1.345978 12 C 4.082287 3.014363 5.819787 2.420188 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843844 3.001301 5.875585 2.435920 3.841393 15 C 3.714095 3.809496 5.599073 2.948705 5.046147 16 C 1.736433 4.219200 7.160982 2.936183 4.251364 17 C 1.713962 6.321458 9.527365 4.987031 5.904107 18 C 2.541438 6.340811 8.784344 4.085921 5.319632 19 C 8.185958 11.573502 12.272712 7.996027 9.149144 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697829 8.716338 10.843337 6.088792 7.024728 22 C 6.071531 9.943528 11.643319 6.976344 7.934534 23 C 6.761467 10.213688 11.229752 6.781302 7.979712 24 C 6.292359 9.306070 9.926464 5.622801 7.116177 25 C 4.977435 7.985123 8.984950 4.483998 6.091831 26 C 5.256067 2.374137 3.622685 2.353699 3.021115 27 C 6.417412 3.623392 2.346040 2.642863 3.658169 28 C 7.585882 4.077848 1.340744 4.028138 4.679490 29 C 7.827604 3.615557 2.348916 4.940201 5.158393 30 C 6.911248 2.342795 3.606130 4.791651 4.725801 31 C 5.591029 1.354064 4.064782 3.681010 3.695390 32 H 7.961163 6.948741 6.857930 4.775340 3.121047 33 H 6.793493 3.460643 4.977384 4.253091 2.136264 34 H 4.123365 4.779630 5.735200 0.975461 3.193152 35 H 2.838205 2.280768 6.221132 3.353831 4.118529 36 H 2.449560 7.230846 10.606883 6.051088 6.828140 37 H 4.422070 8.723791 11.369359 6.590014 7.276487 38 H 6.770047 10.806081 12.691788 7.998600 8.785151 39 H 7.118075 9.748703 9.769017 5.809857 7.443269 40 H 4.919148 7.364766 7.974878 3.631058 5.590332 41 H 6.557860 4.511602 2.590678 2.242622 3.761669 42 H 8.861470 4.503951 2.591667 5.984009 6.127535 43 H 7.349195 2.553720 4.506499 5.761040 5.458663 44 H 4.156953 2.309377 6.129585 3.357636 2.073870 45 H 3.483370 3.833422 6.766258 2.730056 2.039103 46 H 4.209349 4.649945 5.476534 2.608511 5.161661 47 H 3.466492 4.391128 6.573757 3.933048 5.952801 48 H 4.608308 3.474434 4.879191 3.346279 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409644 6.401524 0.000000 9 N 9.149594 11.217048 7.629068 0.000000 10 C 1.320579 1.357134 5.698267 9.902605 0.000000 11 C 2.202393 1.319529 5.646970 11.309406 2.083590 12 C 2.426118 3.598540 3.370294 10.045089 3.464985 13 C 3.299063 4.401202 2.971500 10.015627 4.285092 14 C 4.598568 5.887865 2.477497 10.048369 5.715637 15 C 5.728489 6.915861 3.170402 10.356452 6.767162 16 C 4.683768 6.410881 1.303407 8.889195 5.954825 17 C 5.986434 8.013314 2.305159 7.757095 7.302862 18 C 5.199792 7.333549 1.377326 6.859996 6.501422 19 C 8.212894 10.341278 6.483990 1.162038 9.051939 20 C 5.586505 7.825177 2.460863 5.391117 6.800042 21 C 6.496918 8.754520 3.730219 4.829992 7.667274 22 C 7.223566 9.472737 4.874599 3.508027 8.282059 23 C 7.153941 9.352092 5.086559 2.591444 8.114419 24 C 6.333323 8.483437 4.247801 3.510765 7.293789 25 C 5.497754 7.681029 2.867046 4.833027 6.595644 26 C 4.046143 4.374290 4.428893 11.355114 4.672025 27 C 4.424997 4.466755 5.189291 11.529598 4.794684 28 C 5.516563 5.054150 6.538650 12.845462 5.653746 29 C 6.208677 5.531401 7.209825 13.931132 6.336033 30 C 5.945542 5.452632 6.688142 13.797031 6.243197 31 C 4.932897 4.895919 5.361835 12.574543 5.462007 32 H 2.099364 2.149293 6.311776 9.590204 1.081614 33 H 3.231098 2.147082 6.148213 12.258976 3.143907 34 H 3.201830 4.964684 1.937979 8.169618 4.325849 35 H 5.080484 6.137190 3.321330 10.944400 6.141040 36 H 6.853723 8.903598 3.348551 7.711439 8.154756 37 H 6.862293 9.081685 4.070845 5.633876 8.060683 38 H 8.054110 10.286656 5.833981 3.487584 9.081673 39 H 6.598369 8.626143 4.888256 3.493140 7.434411 40 H 5.089122 7.160047 2.518050 5.648465 6.162230 41 H 4.207405 4.510716 4.934044 10.724501 4.581907 42 H 7.157976 6.259537 8.283497 14.934049 7.164487 43 H 6.741346 6.134140 7.447120 14.706840 7.016216 44 H 3.253877 3.964118 4.089460 10.979832 4.115339 45 H 2.503597 4.182480 2.757606 9.222771 3.736336 46 H 5.620929 6.929858 2.987806 9.629776 6.638850 47 H 6.624321 7.908856 3.466990 10.530745 7.727016 48 H 6.082202 6.931860 4.177766 11.319928 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370256 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877240 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965332 2.519974 1.503001 2.479399 17 C 7.201093 4.781611 4.814270 3.912139 4.671079 18 C 6.654106 4.379660 4.269156 3.668532 4.344413 19 C 10.347407 8.967275 8.931530 8.917521 9.256035 20 C 7.363528 5.360693 5.283153 4.931261 5.474575 21 C 8.356912 6.405063 6.528739 6.143633 6.764494 22 C 9.233433 7.485485 7.595827 7.341338 7.878815 23 C 9.229285 7.676556 7.630751 7.540172 7.927123 24 C 8.337903 6.830237 6.598497 6.595054 6.865493 25 C 7.362380 5.630361 5.342167 5.233172 5.556346 26 C 3.298430 2.513576 1.523528 2.534454 2.996348 27 C 3.698454 3.578586 2.531648 3.620541 3.664083 28 C 4.368058 4.719049 3.806486 4.768239 4.659174 29 C 4.692151 5.078044 4.349579 5.121791 5.098804 30 C 4.377428 4.391278 3.848008 4.420004 4.640080 31 C 3.687260 3.108497 2.562035 3.122624 3.617293 32 H 3.127963 4.450960 5.212210 6.617681 7.616838 33 H 1.081243 2.861087 3.568687 4.865847 5.897345 34 H 4.335525 2.645418 1.922150 2.490588 3.086366 35 H 4.918218 2.741257 2.168082 1.093866 2.154942 36 H 8.121811 5.739960 5.873592 4.948499 5.670578 37 H 8.604436 6.557661 6.819677 6.309634 7.042760 38 H 10.074222 8.348366 8.558698 8.273512 8.858484 39 H 8.582855 7.287324 6.940329 7.071506 7.207845 40 H 6.806411 5.139037 4.622421 4.606705 4.783158 41 H 3.970064 3.816288 2.721735 3.860951 3.815907 42 H 5.524751 6.125768 5.433381 6.173119 6.063907 43 H 5.035327 5.072336 4.697070 5.094411 5.353365 44 H 2.733562 1.091619 2.187427 2.819842 4.228803 45 H 3.303256 1.091623 2.176916 2.727263 4.170429 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861839 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719913 3.027637 2.501792 3.716787 1.401857 22 C 5.975479 4.404658 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241350 5.754903 10.299053 6.765071 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573441 8.982845 8.551299 12.920845 9.549411 30 C 5.867105 8.209155 7.960239 12.736001 9.093681 31 C 4.524968 6.847032 6.606920 11.493036 7.764080 32 H 6.734755 7.891973 7.002993 8.833006 7.088802 33 H 5.726395 7.627629 7.211641 11.267991 8.068060 34 H 2.449424 4.198631 3.183607 7.107944 3.791404 35 H 2.118423 4.258760 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214037 6.603488 2.937947 37 H 4.826445 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671688 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775243 4.030594 2.683483 4.593669 2.150349 41 H 4.889200 7.135493 6.279334 9.776349 6.912613 42 H 7.638202 10.049925 9.628217 13.939479 10.620299 43 H 6.511046 8.766987 8.659815 13.627681 9.867904 44 H 3.387566 5.143042 5.010758 9.886219 6.130938 45 H 2.546517 3.913583 3.528533 8.130970 4.476566 46 H 2.764272 4.797618 4.187034 8.566526 5.081479 47 H 2.690364 4.481624 4.391709 9.422116 5.575194 48 H 3.434141 5.704546 5.400858 10.235460 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037227 9.080058 9.037085 7.928965 6.716747 27 C 8.706964 9.616781 9.374745 8.153597 7.066749 28 C 10.089826 11.000331 10.734776 9.492225 8.429249 29 C 10.846850 11.857053 11.718214 10.530599 9.386332 30 C 10.325548 11.435322 11.459012 10.365919 9.133216 31 C 8.970781 10.103983 10.188216 9.146905 7.882884 32 H 7.861707 8.307917 8.037731 7.274511 6.769141 33 H 9.091134 10.051074 10.100848 9.189806 8.135170 34 H 5.119835 6.011392 5.855897 4.737723 3.548376 35 H 6.800506 8.070181 8.399377 7.541771 6.166714 36 H 2.929314 4.249264 5.271655 5.283900 4.287895 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261558 9.056717 8.683343 7.410331 6.424784 42 H 11.924526 12.923864 12.756461 11.548446 10.425883 43 H 11.052984 12.215001 12.322073 11.275172 10.009872 44 H 7.096891 8.254981 8.566858 7.787636 6.550957 45 H 5.418817 6.521249 6.821033 6.100079 4.907604 46 H 6.437412 7.422770 7.300729 6.143318 4.914388 47 H 6.772017 7.925763 8.079175 7.113929 5.803929 48 H 7.827756 8.929299 8.928949 7.816106 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647215 5.636841 6.471309 7.242309 7.251135 33 H 3.123083 3.608447 4.018121 4.037105 3.598045 34 H 3.194382 3.608220 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048803 4.095581 36 H 7.295110 8.311708 9.598271 10.022411 9.203773 37 H 8.338207 9.148786 10.518096 11.161031 10.515384 38 H 10.058914 10.640931 12.026495 12.853674 12.385900 39 H 8.153785 8.194025 9.479203 10.610455 10.587415 40 H 5.895896 6.129877 7.470259 8.476681 8.315505 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967091 4.035605 45 H 3.459160 4.487460 5.711464 6.131594 5.426065 46 H 3.320651 3.653162 4.737583 5.443665 5.226033 47 H 4.006111 4.725818 5.640496 5.962560 5.409020 48 H 2.663564 3.188115 3.927905 4.238661 3.852739 31 32 33 34 35 31 C 0.000000 32 H 6.504175 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433067 4.956620 4.914210 0.000000 35 H 2.824331 7.117138 4.793909 3.491829 0.000000 36 H 7.844009 8.692572 8.555345 5.240101 5.202170 37 H 9.137889 8.320834 9.275991 5.648741 6.813216 38 H 11.038857 9.063688 10.896966 7.035381 8.940040 39 H 9.445024 7.327712 9.457013 5.023213 8.080630 40 H 7.124007 6.406591 7.537681 2.760436 5.623167 41 H 3.368442 5.282124 4.153924 3.166233 4.518354 42 H 3.389593 8.028374 4.804101 6.929048 6.056310 43 H 2.135144 8.044057 4.123777 6.554276 4.566893 44 H 2.794775 5.150977 2.700706 3.634144 2.571260 45 H 4.099358 4.583045 3.797441 2.546993 3.019464 46 H 4.247877 7.381630 6.215918 2.660791 3.061638 47 H 4.429017 8.571902 6.826808 3.898464 2.516650 48 H 3.068100 7.874348 5.718254 3.755444 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308840 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298469 4.957222 4.301648 0.000000 40 H 4.759025 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814412 10.102539 7.348739 5.443064 42 H 11.085499 12.244328 13.925678 11.587155 9.496197 43 H 9.711954 11.159215 13.134146 11.549253 9.234229 44 H 6.034609 7.108945 9.064611 8.301759 6.104146 45 H 4.819520 5.519805 7.341669 6.672051 4.591714 46 H 5.809214 6.874057 8.448862 6.369930 4.033762 47 H 5.372322 6.959518 8.856119 7.532513 5.145983 48 H 6.701103 8.107865 9.919503 8.081792 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966552 4.514995 0.000000 45 H 4.563341 7.190332 6.075221 1.773788 0.000000 46 H 3.492213 6.400035 6.061602 4.762854 4.396054 47 H 4.894149 6.877861 5.989442 4.917827 4.818017 48 H 3.550421 5.136689 4.551155 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310896 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151117277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000026 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000482 -0.000001085 -0.000000708 2 9 0.000000009 -0.000000179 -0.000000234 3 9 0.000001147 0.000001297 0.000000381 4 8 0.000000662 0.000000245 -0.000000441 5 7 -0.000001063 0.000000731 0.000000252 6 7 -0.000000348 0.000000334 0.000000758 7 7 -0.000000637 0.000000774 0.000001218 8 7 -0.000000392 -0.000000177 -0.000000718 9 7 -0.000000348 -0.000000127 -0.000000091 10 6 -0.000000619 0.000000640 0.000001138 11 6 -0.000001092 -0.000000098 0.000001054 12 6 -0.000000150 -0.000000620 -0.000000055 13 6 -0.000000479 0.000001046 0.000000026 14 6 0.000000309 -0.000000369 -0.000000528 15 6 0.000000792 -0.000000186 -0.000000381 16 6 0.000000798 -0.000000611 -0.000000328 17 6 -0.000000219 -0.000000741 -0.000000956 18 6 -0.000000053 -0.000000940 -0.000000093 19 6 0.000000063 -0.000000454 0.000000245 20 6 -0.000000114 -0.000000562 -0.000000248 21 6 -0.000000489 -0.000000752 -0.000000851 22 6 -0.000000162 -0.000000843 -0.000000379 23 6 -0.000000464 -0.000000252 -0.000000036 24 6 -0.000000087 -0.000000028 -0.000000266 25 6 0.000000048 -0.000000182 -0.000000181 26 6 0.000000526 0.000000131 0.000000194 27 6 0.000000534 0.000000730 0.000000387 28 6 0.000000188 0.000001190 0.000000673 29 6 0.000000857 0.000000732 0.000000155 30 6 0.000000361 0.000000418 0.000000213 31 6 0.000000031 0.000000478 0.000000088 32 1 -0.000000901 0.000000824 0.000001272 33 1 -0.000000609 0.000000527 0.000000753 34 1 0.000000076 -0.000000057 0.000000569 35 1 0.000000092 -0.000000431 -0.000000414 36 1 -0.000000232 -0.000001338 -0.000000804 37 1 -0.000000577 -0.000001079 -0.000000544 38 1 -0.000000591 -0.000000947 -0.000000347 39 1 0.000000249 0.000000174 0.000000084 40 1 0.000000227 0.000000042 -0.000000153 41 1 0.000000617 0.000000884 0.000000334 42 1 0.000000729 0.000001020 0.000000431 43 1 0.000000278 0.000000319 0.000000103 44 1 -0.000000499 -0.000000190 0.000000027 45 1 -0.000000587 -0.000000140 0.000000262 46 1 0.000000847 0.000000110 -0.000000539 47 1 0.000000829 -0.000000355 -0.000000852 48 1 0.000000925 0.000000096 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000117 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 97 DE= 7.28D-12 DEPred=-2.14D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00244 0.00316 0.00372 0.00776 Eigenvalues --- 0.00917 0.00994 0.01398 0.01506 0.01659 Eigenvalues --- 0.01805 0.01889 0.02037 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02298 0.02389 Eigenvalues --- 0.02444 0.02502 0.02630 0.03171 0.04483 Eigenvalues --- 0.04756 0.04916 0.05149 0.05433 0.05572 Eigenvalues --- 0.05619 0.06045 0.06522 0.06874 0.07231 Eigenvalues --- 0.07903 0.08351 0.08963 0.09631 0.12676 Eigenvalues --- 0.14932 0.15292 0.15857 0.15932 0.15950 Eigenvalues --- 0.15984 0.16001 0.16006 0.16008 0.16010 Eigenvalues --- 0.16020 0.16110 0.16125 0.16871 0.18775 Eigenvalues --- 0.19413 0.19663 0.21279 0.21919 0.22027 Eigenvalues --- 0.22263 0.22920 0.22978 0.23596 0.23731 Eigenvalues --- 0.23955 0.24436 0.24619 0.24902 0.24959 Eigenvalues --- 0.25051 0.25164 0.25457 0.25871 0.26804 Eigenvalues --- 0.28223 0.29304 0.30423 0.30621 0.31678 Eigenvalues --- 0.33180 0.33956 0.34054 0.34458 0.34527 Eigenvalues --- 0.34609 0.34716 0.34815 0.35188 0.35340 Eigenvalues --- 0.35420 0.35473 0.35492 0.35502 0.35561 Eigenvalues --- 0.35788 0.35967 0.36162 0.36268 0.36953 Eigenvalues --- 0.39222 0.39821 0.41414 0.42407 0.42531 Eigenvalues --- 0.43123 0.44445 0.45467 0.45634 0.46809 Eigenvalues --- 0.47001 0.47185 0.47532 0.47932 0.48169 Eigenvalues --- 0.48230 0.49017 0.50245 0.50835 0.51717 Eigenvalues --- 0.52936 0.53877 0.54552 0.56354 0.59558 Eigenvalues --- 0.63674 0.67016 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.46550608D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37436970D-03 Quartic linear search produced a step of -0.54420. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 -0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 -0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 -0.00000 -0.00000 0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 -0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 -0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10748 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.542458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686266 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083264 8.432203 4.456984 5 7 0 1.115173 11.191253 5.098503 6 7 0 2.098570 10.919095 5.979713 7 7 0 2.727764 12.578480 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758851 4.215556 11.981486 10 6 0 3.039447 11.775693 5.626276 11 6 0 1.508612 12.177242 4.271045 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469537 7.890085 5.802523 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373132 10.060941 22 6 0 0.817152 5.799507 10.912012 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268014 5.364682 9.017977 25 6 0 1.329351 5.937626 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282520 9.740930 0.652590 29 6 0 0.310023 10.521387 0.047565 30 6 0 -0.809292 10.873659 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984008 11.826391 6.150799 33 1 0 0.881840 12.566873 3.480834 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732091 7.071783 8.952310 37 1 0 -1.024534 6.785492 10.479745 38 1 0 0.627212 5.750511 11.978818 39 1 0 3.196443 4.971487 8.617814 40 1 0 1.520097 5.990617 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430103 10.843367 -0.980664 43 1 0 -1.602561 11.481863 0.373419 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264825 10.108361 6.138164 46 1 0 -0.464712 6.500490 3.634448 47 1 0 -2.240783 6.497988 3.633349 48 1 0 -1.355312 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904228 5.598981 2.832829 0.000000 6 N 5.897994 5.201974 6.229331 3.087747 1.348211 7 N 7.617665 5.368582 5.632446 4.462117 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344968 12.690847 13.175349 9.030892 10.150115 10 C 7.183262 5.873628 6.196093 4.046334 2.079170 11 C 6.594933 4.059614 5.214794 3.773700 1.345978 12 C 4.082275 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809499 5.599078 2.948703 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784344 4.085920 5.319629 19 C 8.185959 11.573504 12.272710 7.996027 9.149150 20 C 3.980823 7.627109 9.487869 4.765582 6.028470 21 C 4.697830 8.716332 10.843329 6.088784 7.024712 22 C 6.071532 9.943523 11.643311 6.976339 7.934522 23 C 6.761467 10.213689 11.229750 6.781302 7.979716 24 C 6.292359 9.306077 9.926468 5.622809 7.116197 25 C 4.977434 7.985130 8.984955 4.484007 6.091851 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961160 6.948735 6.857897 4.775335 3.121048 33 H 6.793474 3.460635 4.977407 4.253108 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230842 10.606883 6.051085 6.828126 37 H 4.422072 8.723780 11.369346 6.590001 7.276458 38 H 6.770049 10.806073 12.691776 7.998590 8.785131 39 H 7.118074 9.748714 9.769027 5.809870 7.443301 40 H 4.919146 7.364778 7.974891 3.631077 5.590367 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156938 2.309378 6.129583 3.357636 2.073869 45 H 3.483358 3.833425 6.766256 2.730057 2.039104 46 H 4.209356 4.649949 5.476541 2.608508 5.161662 47 H 3.466504 4.391131 6.573763 3.933046 5.952802 48 H 4.608315 3.474438 4.879196 3.346275 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149604 11.217065 7.629068 0.000000 10 C 1.320579 1.357134 5.698274 9.902621 0.000000 11 C 2.202393 1.319529 5.646974 11.309418 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285088 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915862 3.170398 10.356447 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954827 17 C 5.986430 8.013304 2.305159 7.757095 7.302857 18 C 5.199794 7.333549 1.377326 6.859996 6.501424 19 C 8.212903 10.341293 6.483990 1.162038 9.051955 20 C 5.586508 7.825182 2.460863 5.391117 6.800048 21 C 6.496907 8.754507 3.730217 4.829993 7.667264 22 C 7.223558 9.472729 4.874598 3.508028 8.282053 23 C 7.153948 9.352105 5.086559 2.591445 8.114433 24 C 6.333346 8.483468 4.247802 3.510765 7.293820 25 C 5.497777 7.681059 2.867047 4.833027 6.595673 26 C 4.046132 4.374286 4.428893 11.355114 4.672014 27 C 4.424978 4.466749 5.189292 11.529596 4.794667 28 C 5.516543 5.054140 6.538650 12.845460 5.653724 29 C 6.208660 5.531389 7.209826 13.931130 6.336013 30 C 5.945529 5.452619 6.688143 13.797031 6.243182 31 C 4.932888 4.895910 5.361836 12.574544 5.461996 32 H 2.099364 2.149293 6.311784 9.590225 1.081614 33 H 3.231099 2.147082 6.148217 12.258987 3.143907 34 H 3.201827 4.964692 1.937980 8.169617 4.325851 35 H 5.080485 6.137188 3.321330 10.944400 6.141040 36 H 6.853716 8.903584 3.348550 7.711438 8.154749 37 H 6.862269 9.081655 4.070842 5.633877 8.060658 38 H 8.054093 10.286637 5.833980 3.487585 9.081657 39 H 6.598405 8.626191 4.888258 3.493139 7.434458 40 H 5.089160 7.160093 2.518052 5.648465 6.162276 41 H 4.207385 4.510714 4.934044 10.724499 4.581890 42 H 7.157959 6.259523 8.283498 14.934047 7.164465 43 H 6.741336 6.134126 7.447121 14.706841 7.016201 44 H 3.253880 3.964114 4.089458 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620922 6.929862 2.987801 9.629769 6.638846 47 H 6.624318 7.908857 3.466987 10.530740 7.727014 48 H 6.082194 6.931859 4.177763 11.319921 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781599 4.814266 3.912139 4.671084 18 C 6.654102 4.379654 4.269154 3.668532 4.344413 19 C 10.347417 8.967275 8.931531 8.917520 9.256031 20 C 7.363529 5.360688 5.283152 4.931260 5.474573 21 C 8.356895 6.405048 6.528731 6.143631 6.764494 22 C 9.233422 7.485472 7.595821 7.341337 7.878814 23 C 9.229293 7.676555 7.630752 7.540171 7.927119 24 C 8.337928 6.830247 6.598504 6.595054 6.865485 25 C 7.362403 5.630372 5.342175 5.233173 5.556339 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664088 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078043 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335534 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121793 5.739946 5.873587 4.948500 5.670584 37 H 8.604403 6.557635 6.819663 6.309631 7.042764 38 H 10.074201 8.348348 8.558689 8.273509 8.858486 39 H 8.582895 7.287343 6.940341 7.071508 7.207835 40 H 6.806451 5.139059 4.622436 4.606706 4.783145 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173121 6.063914 43 H 5.035319 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734757 7.891972 7.002998 8.833026 7.088812 33 H 5.726392 7.627612 7.211635 11.268000 8.068059 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143026 5.010751 9.886219 6.130933 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764272 4.797623 4.187034 8.566520 5.081476 47 H 2.690366 4.481633 4.391712 9.422112 5.575193 48 H 3.434141 5.704550 5.400857 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066755 28 C 10.089818 11.000324 10.734775 9.492230 8.429255 29 C 10.846843 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459012 10.365925 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861701 8.307915 8.037748 7.274547 6.769173 33 H 9.091116 10.051061 10.100855 9.189830 8.135193 34 H 5.119827 6.011385 5.855897 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410337 6.424791 42 H 11.924519 12.923857 12.756460 11.548451 10.425889 43 H 11.052977 12.214996 12.322073 11.275177 10.009878 44 H 7.096875 8.254968 8.566857 7.787644 6.550965 45 H 5.418800 6.521236 6.821032 6.100088 4.907615 46 H 6.437412 7.422769 7.300724 6.143308 4.914378 47 H 6.772023 7.925767 8.079171 7.113919 5.803919 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471281 7.242283 7.251116 33 H 3.123095 3.608467 4.018141 4.037119 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338193 9.148772 10.518083 11.161018 10.515372 38 H 10.058904 10.640920 12.026484 12.853664 12.385891 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129891 7.470272 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653167 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956620 4.914223 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692568 8.555323 5.240098 5.202169 37 H 9.137877 8.320812 9.275957 5.648729 6.813212 38 H 11.038848 9.063675 10.896943 7.035372 8.940037 39 H 9.445035 7.327764 9.457052 5.023225 8.080633 40 H 7.124019 6.406640 7.537720 2.760455 5.623170 41 H 3.368442 5.282101 4.153948 3.166231 4.518356 42 H 3.389593 8.028346 4.804113 6.929047 6.056313 43 H 2.135144 8.044039 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700696 3.634143 2.571259 45 H 4.099359 4.583052 3.797437 2.546994 3.019467 46 H 4.247882 7.381623 6.215932 2.660788 3.061638 47 H 4.429021 8.571898 6.826814 3.898463 2.516650 48 H 3.068105 7.874338 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458998 0.000000 39 H 6.298464 4.957221 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348751 5.443079 42 H 11.085499 12.244316 13.925667 11.587165 9.496209 43 H 9.711951 11.159203 13.134137 11.549263 9.234240 44 H 6.034591 7.108918 9.064592 8.301775 6.104164 45 H 4.819504 5.519777 7.341650 6.672069 4.591737 46 H 5.809220 6.874061 8.448862 6.369917 4.033746 47 H 5.372333 6.959530 8.856126 7.532498 5.145965 48 H 6.701109 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989447 4.917825 4.818018 48 H 3.550423 5.136696 4.551161 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153491449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000167 -0.000000999 -0.000000759 2 9 -0.000000030 -0.000000157 -0.000000118 3 9 0.000000929 0.000001358 0.000000535 4 8 0.000000212 0.000000292 0.000000203 5 7 -0.000000563 0.000000214 0.000000594 6 7 -0.000000687 0.000000394 0.000000712 7 7 -0.000000735 0.000000748 0.000001132 8 7 0.000000028 -0.000000338 -0.000000352 9 7 -0.000000295 -0.000000156 -0.000000015 10 6 -0.000000875 0.000000603 0.000001068 11 6 -0.000000731 0.000000455 0.000000836 12 6 -0.000000387 -0.000000085 0.000000229 13 6 0.000000076 0.000000157 0.000000029 14 6 0.000000251 -0.000000233 -0.000000365 15 6 0.000000783 -0.000000096 -0.000000559 16 6 0.000000212 -0.000000523 -0.000000442 17 6 -0.000000226 -0.000001035 -0.000000697 18 6 -0.000000090 -0.000000651 -0.000000526 19 6 -0.000000027 -0.000000399 0.000000130 20 6 -0.000000157 -0.000000566 -0.000000335 21 6 -0.000000430 -0.000000801 -0.000000484 22 6 -0.000000555 -0.000000698 -0.000000289 23 6 -0.000000276 -0.000000317 -0.000000207 24 6 0.000000078 -0.000000057 -0.000000258 25 6 0.000000046 -0.000000177 -0.000000237 26 6 0.000000285 0.000000358 0.000000131 27 6 0.000000519 0.000000756 0.000000295 28 6 0.000000648 0.000000995 0.000000415 29 6 0.000000607 0.000000848 0.000000294 30 6 0.000000371 0.000000452 0.000000129 31 6 0.000000227 0.000000218 0.000000055 32 1 -0.000000957 0.000000799 0.000001259 33 1 -0.000000606 0.000000459 0.000000711 34 1 0.000000176 0.000000190 -0.000000013 35 1 0.000000141 -0.000000436 -0.000000457 36 1 -0.000000340 -0.000001318 -0.000000851 37 1 -0.000000584 -0.000001134 -0.000000550 38 1 -0.000000636 -0.000000970 -0.000000340 39 1 0.000000275 0.000000198 0.000000029 40 1 0.000000290 0.000000045 -0.000000145 41 1 0.000000580 0.000000880 0.000000348 42 1 0.000000734 0.000001036 0.000000383 43 1 0.000000301 0.000000325 0.000000073 44 1 -0.000000504 -0.000000212 0.000000125 45 1 -0.000000536 -0.000000228 0.000000124 46 1 0.000000861 0.000000087 -0.000000480 47 1 0.000000863 -0.000000346 -0.000000842 48 1 0.000000898 0.000000063 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000028 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= 5.91D-12 DEPred=-2.54D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00238 0.00312 0.00364 0.00775 Eigenvalues --- 0.00930 0.01005 0.01379 0.01532 0.01657 Eigenvalues --- 0.01805 0.01889 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02296 0.02399 Eigenvalues --- 0.02434 0.02497 0.02629 0.03166 0.04475 Eigenvalues --- 0.04757 0.04878 0.05159 0.05448 0.05574 Eigenvalues --- 0.05623 0.06069 0.06529 0.06898 0.07372 Eigenvalues --- 0.07979 0.08357 0.08957 0.09636 0.12706 Eigenvalues --- 0.14964 0.15364 0.15872 0.15930 0.15948 Eigenvalues --- 0.15989 0.16000 0.16007 0.16008 0.16010 Eigenvalues --- 0.16021 0.16115 0.16126 0.16864 0.18869 Eigenvalues --- 0.19405 0.19891 0.21221 0.21890 0.21966 Eigenvalues --- 0.22260 0.22918 0.22970 0.23570 0.23736 Eigenvalues --- 0.23953 0.24542 0.24645 0.24923 0.24962 Eigenvalues --- 0.25053 0.25156 0.25475 0.25872 0.26793 Eigenvalues --- 0.28231 0.29309 0.30439 0.30716 0.31816 Eigenvalues --- 0.33237 0.33903 0.34024 0.34459 0.34524 Eigenvalues --- 0.34608 0.34712 0.34812 0.35216 0.35339 Eigenvalues --- 0.35420 0.35473 0.35489 0.35506 0.35559 Eigenvalues --- 0.35793 0.35969 0.36177 0.36241 0.36929 Eigenvalues --- 0.39225 0.39798 0.41480 0.42396 0.42599 Eigenvalues --- 0.43277 0.44458 0.45410 0.45625 0.46808 Eigenvalues --- 0.47013 0.47190 0.47627 0.47999 0.48198 Eigenvalues --- 0.48275 0.49107 0.50220 0.51232 0.52158 Eigenvalues --- 0.52879 0.53847 0.54572 0.56400 0.59583 Eigenvalues --- 0.63787 0.67220 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.45215125D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01853126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.344431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973201 6.686265 2 9 0 -2.017047 10.803564 2.800268 3 9 0 2.367677 9.393033 -0.053805 4 8 0 1.083263 8.432205 4.456984 5 7 0 1.115177 11.191252 5.098503 6 7 0 2.098568 10.919096 5.979720 7 7 0 2.727775 12.578470 4.577371 8 7 0 -0.485002 7.382063 6.489161 9 7 0 3.758854 4.215563 11.981487 10 6 0 3.039451 11.775688 5.626282 11 6 0 1.508624 12.177235 4.271040 12 6 0 -0.112511 10.433358 5.107231 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349257 8.335521 4.372094 15 6 0 -1.353008 7.109457 3.452109 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182038 7.279760 8.045876 18 6 0 -0.861748 7.036277 7.768036 19 6 0 2.977925 4.697885 11.268853 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112228 6.373119 10.060939 22 6 0 0.817146 5.799494 10.912011 23 6 0 2.015262 5.289626 10.393450 24 6 0 2.268022 5.364699 9.017979 25 6 0 1.329358 5.937642 8.174894 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174569 9.305661 1.964304 28 6 0 1.282516 9.740926 0.652588 29 6 0 0.310019 10.521383 0.047563 30 6 0 -0.809293 10.873659 0.794002 31 6 0 -0.914876 10.437471 2.104076 32 1 0 3.984009 11.826385 6.150809 33 1 0 0.881857 12.566862 3.480824 34 1 0 0.929521 8.011451 5.323503 35 1 0 -2.212380 8.964085 4.134463 36 1 0 -2.732095 7.071774 8.952307 37 1 0 -1.024547 6.785466 10.479742 38 1 0 0.627201 5.750487 11.978815 39 1 0 3.196457 4.971517 8.617818 40 1 0 1.520110 5.990643 7.108883 41 1 0 1.954785 8.699931 2.408053 42 1 0 0.430098 10.843362 -0.980667 43 1 0 -1.602563 11.481863 0.373419 44 1 0 -0.937592 11.088659 4.821832 45 1 0 -0.264825 10.108365 6.138163 46 1 0 -0.464717 6.500492 3.634448 47 1 0 -2.240788 6.497993 3.633351 48 1 0 -1.355317 7.415917 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899467 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240280 4.787497 0.000000 5 N 5.431373 3.904230 5.598984 2.832827 0.000000 6 N 5.897996 5.201976 6.229342 3.087750 1.348211 7 N 7.617672 5.368587 5.632448 4.462111 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359406 9 N 9.344969 12.690846 13.175349 9.030891 10.150111 10 C 7.183265 5.873632 6.196104 4.046332 2.079170 11 C 6.594941 4.059618 5.214790 3.773693 1.345978 12 C 4.082282 3.014364 5.819785 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841393 15 C 3.714098 3.809498 5.599076 2.948704 5.046147 16 C 1.736434 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321457 9.527364 4.987030 5.904101 18 C 2.541439 6.340812 8.784343 4.085921 5.319630 19 C 8.185960 11.573504 12.272709 7.996027 9.149146 20 C 3.980823 7.627110 9.487869 4.765582 6.028469 21 C 4.697830 8.716337 10.843333 6.088789 7.024721 22 C 6.071532 9.943527 11.643314 6.976342 7.934529 23 C 6.761468 10.213689 11.229750 6.781301 7.979713 24 C 6.292359 9.306073 9.926463 5.622803 7.116183 25 C 4.977435 7.985126 8.984950 4.484001 6.091837 26 C 5.256067 2.374137 3.622685 2.353699 3.021114 27 C 6.417412 3.623392 2.346040 2.642862 3.658167 28 C 7.585882 4.077848 1.340744 4.028136 4.679488 29 C 7.827605 3.615557 2.348916 4.940200 5.158391 30 C 6.911249 2.342795 3.606130 4.791650 4.725799 31 C 5.591029 1.354064 4.064782 3.681010 3.695388 32 H 7.961162 6.948738 6.857912 4.775336 3.121048 33 H 6.793485 3.460640 4.977394 4.253098 2.136264 34 H 4.123365 4.779631 5.735199 0.975462 3.193153 35 H 2.838204 2.280771 6.221134 3.353831 4.118529 36 H 2.449561 7.230846 10.606883 6.051087 6.828133 37 H 4.422071 8.723789 11.369354 6.590009 7.276476 38 H 6.770048 10.806080 12.691782 7.998596 8.785143 39 H 7.118075 9.748707 9.769018 5.809861 7.443280 40 H 4.919147 7.364771 7.974881 3.631064 5.590343 41 H 6.557861 4.511602 2.590678 2.242621 3.761667 42 H 8.861471 4.503951 2.591667 5.984008 6.127533 43 H 7.349195 2.553719 4.506499 5.761040 5.458661 44 H 4.156948 2.309377 6.129583 3.357636 2.073869 45 H 3.483365 3.833423 6.766257 2.730058 2.039104 46 H 4.209351 4.649948 5.476537 2.608510 5.161662 47 H 3.466497 4.391130 6.573760 3.933047 5.952801 48 H 4.608311 3.474436 4.879193 3.346276 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409645 6.401525 0.000000 9 N 9.149597 11.217053 7.629068 0.000000 10 C 1.320578 1.357134 5.698269 9.902609 0.000000 11 C 2.202393 1.319529 5.646971 11.309410 2.083590 12 C 2.426118 3.598539 3.370293 10.045090 3.464986 13 C 3.299060 4.401201 2.971500 10.015627 4.285089 14 C 4.598567 5.887864 2.477497 10.048369 5.715635 15 C 5.728486 6.915860 3.170400 10.356450 6.767159 16 C 4.683767 6.410879 1.303407 8.889195 5.954825 17 C 5.986431 8.013309 2.305159 7.757096 7.302859 18 C 5.199792 7.333548 1.377326 6.859997 6.501421 19 C 8.212896 10.341282 6.483990 1.162038 9.051944 20 C 5.586505 7.825178 2.460863 5.391118 6.800043 21 C 6.496914 8.754515 3.730218 4.829993 7.667270 22 C 7.223563 9.472733 4.874598 3.508028 8.282056 23 C 7.153942 9.352096 5.086559 2.591445 8.114423 24 C 6.333329 8.483446 4.247801 3.510766 7.293798 25 C 5.497760 7.681038 2.867046 4.833027 6.595652 26 C 4.046137 4.374286 4.428893 11.355114 4.672019 27 C 4.424987 4.466750 5.189291 11.529596 4.794674 28 C 5.516553 5.054143 6.538650 12.845460 5.653734 29 C 6.208669 5.531394 7.209826 13.931130 6.336022 30 C 5.945536 5.452625 6.688142 13.797030 6.243190 31 C 4.932892 4.895914 5.361836 12.574544 5.462001 32 H 2.099364 2.149293 6.311778 9.590210 1.081614 33 H 3.231099 2.147082 6.148214 12.258980 3.143907 34 H 3.201827 4.964685 1.937979 8.169617 4.325848 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903591 3.348550 7.711439 8.154752 37 H 6.862284 9.081674 4.070844 5.633877 8.060674 38 H 8.054104 10.286648 5.833981 3.487585 9.081667 39 H 6.598380 8.626158 4.888256 3.493140 7.434425 40 H 5.089133 7.160061 2.518050 5.648465 6.162244 41 H 4.207395 4.510712 4.934044 10.724498 4.581896 42 H 7.157968 6.259529 8.283497 14.934047 7.164476 43 H 6.741342 6.134133 7.447121 14.706840 7.016209 44 H 3.253879 3.964116 4.089459 10.979833 4.115340 45 H 2.503601 4.182481 2.757607 9.222773 3.736339 46 H 5.620925 6.929858 2.987803 9.629772 6.638847 47 H 6.624319 7.908855 3.466989 10.530744 7.727014 48 H 6.082197 6.931857 4.177764 11.319924 6.979246 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965330 2.519974 1.503001 2.479399 17 C 7.201086 4.781606 4.814268 3.912139 4.671081 18 C 6.654104 4.379657 4.269155 3.668532 4.344413 19 C 10.347410 8.967275 8.931531 8.917521 9.256033 20 C 7.363527 5.360691 5.283153 4.931261 5.474573 21 C 8.356905 6.405057 6.528736 6.143633 6.764493 22 C 9.233428 7.485480 7.595825 7.341338 7.878814 23 C 9.229287 7.676555 7.630752 7.540172 7.927121 24 C 8.337910 6.830240 6.598499 6.595053 6.865489 25 C 7.362387 5.630364 5.342169 5.233172 5.556342 26 C 3.298430 2.513576 1.523527 2.534454 2.996350 27 C 3.698454 3.578585 2.531648 3.620542 3.664086 28 C 4.368057 4.719047 3.806486 4.768240 4.659177 29 C 4.692149 5.078044 4.349579 5.121793 5.098807 30 C 4.377425 4.391278 3.848008 4.420006 4.640084 31 C 3.687257 3.108497 2.562035 3.122625 3.617297 32 H 3.127963 4.450961 5.212206 6.617680 7.616833 33 H 1.081243 2.861086 3.568690 4.865849 5.897349 34 H 4.335527 2.645418 1.922151 2.490588 3.086365 35 H 4.918217 2.741258 2.168082 1.093867 2.154942 36 H 8.121803 5.739953 5.873590 4.948499 5.670580 37 H 8.604424 6.557652 6.819672 6.309633 7.042761 38 H 10.074214 8.348360 8.558695 8.273511 8.858484 39 H 8.582868 7.287331 6.940333 7.071506 7.207841 40 H 6.806423 5.139044 4.622426 4.606704 4.783152 41 H 3.970066 3.816287 2.721735 3.860951 3.815908 42 H 5.524750 6.125768 5.433381 6.173120 6.063911 43 H 5.035323 5.072337 4.697070 5.094412 5.353368 44 H 2.733559 1.091619 2.187425 2.819841 4.228802 45 H 3.303255 1.091623 2.176917 2.727264 4.170429 46 H 6.043570 4.214329 2.777253 2.166532 1.092312 47 H 6.835095 4.710518 3.511528 2.171883 1.093110 48 H 5.861839 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241349 5.754903 10.299053 6.765070 27 C 4.871046 7.235787 6.555914 10.538421 7.375723 28 C 6.125459 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549411 30 C 5.867106 8.209155 7.960239 12.736001 9.093681 31 C 4.524969 6.847031 6.606920 11.493037 7.764080 32 H 6.734755 7.891971 7.002994 8.833012 7.088805 33 H 5.726393 7.627621 7.211638 11.267994 8.068059 34 H 2.449423 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069370 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776347 6.912612 42 H 7.638202 10.049925 9.628217 13.939478 10.620298 43 H 6.511048 8.766987 8.659816 13.627682 9.867905 44 H 3.387564 5.143036 5.010756 9.886220 6.130937 45 H 2.546516 3.913576 3.528530 8.130971 4.476565 46 H 2.764271 4.797619 4.187034 8.566523 5.081477 47 H 2.690365 4.481628 4.391711 9.422115 5.575194 48 H 3.434141 5.704547 5.400857 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080055 9.037084 7.928967 6.716748 27 C 8.706960 9.616778 9.374743 8.153597 7.066749 28 C 10.089822 11.000327 10.734774 9.492225 8.429250 29 C 10.846848 11.857050 11.718213 10.530600 9.386334 30 C 10.325546 11.435321 11.459012 10.365920 9.133218 31 C 8.970779 10.103982 10.188216 9.146907 7.882886 32 H 7.861704 8.307916 8.037735 7.274521 6.769150 33 H 9.091126 10.051069 10.100850 9.189814 8.135178 34 H 5.119831 6.011389 5.855897 4.737724 3.548378 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271655 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056713 8.683341 7.410331 6.424785 42 H 11.924523 12.923861 12.756459 11.548447 10.425884 43 H 11.052982 12.215000 12.322073 11.275173 10.009874 44 H 7.096886 8.254977 8.566859 7.787640 6.550960 45 H 5.418812 6.521245 6.821034 6.100083 4.907609 46 H 6.437411 7.422768 7.300726 6.143313 4.914383 47 H 6.772020 7.925765 8.079174 7.113925 5.803925 48 H 7.827755 8.929298 8.928947 7.816102 6.534928 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647207 5.636828 6.471294 7.242295 7.251125 33 H 3.123088 3.608455 4.018130 4.037111 3.598047 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295109 8.311706 9.598270 10.022411 9.203773 37 H 8.338202 9.148780 10.518091 11.161027 10.515380 38 H 10.058911 10.640926 12.026490 12.853670 12.385897 39 H 8.153788 8.194027 9.479204 10.610458 10.587418 40 H 5.895900 6.129880 7.470262 8.476684 8.315509 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320653 3.653165 4.737586 5.443669 5.226036 47 H 4.006113 4.725820 5.640498 5.962563 5.409023 48 H 2.663565 3.188116 3.927907 4.238664 3.852743 31 32 33 34 35 31 C 0.000000 32 H 6.504168 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433067 4.956617 4.914215 0.000000 35 H 2.824333 7.117138 4.793909 3.491829 0.000000 36 H 7.844008 8.692569 8.555335 5.240099 5.202169 37 H 9.137886 8.320827 9.275978 5.648736 6.813215 38 H 11.038854 9.063683 10.896957 7.035377 8.940039 39 H 9.445028 7.327727 9.457026 5.023217 8.080631 40 H 7.124011 6.406605 7.537694 2.760442 5.623167 41 H 3.368442 5.282110 4.153934 3.166232 4.518356 42 H 3.389593 8.028360 4.804107 6.929048 6.056313 43 H 2.135144 8.044048 4.123777 6.554277 4.566896 44 H 2.794774 5.150978 2.700701 3.634143 2.571260 45 H 4.099359 4.583049 3.797439 2.546994 3.019465 46 H 4.247880 7.381624 6.215924 2.660790 3.061638 47 H 4.429019 8.571898 6.826811 3.898464 2.516650 48 H 3.068103 7.874341 5.718258 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814407 10.102534 7.348742 5.443068 42 H 11.085499 12.244324 13.925674 11.587157 9.496200 43 H 9.711954 11.159212 13.134144 11.549256 9.234233 44 H 6.034602 7.108937 9.064605 8.301765 6.104152 45 H 4.819513 5.519795 7.341663 6.672058 4.591723 46 H 5.809216 6.874058 8.448861 6.369924 4.033755 47 H 5.372327 6.959522 8.856122 7.532507 5.145976 48 H 6.701105 8.107866 9.919503 8.081787 5.695874 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514994 0.000000 45 H 4.563341 7.190332 6.075222 1.773788 0.000000 46 H 3.492216 6.400039 6.061605 4.762853 4.396054 47 H 4.894151 6.877864 5.989444 4.917826 4.818018 48 H 3.550422 5.136693 4.551158 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152943636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3133 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000001031 -0.000000730 2 9 -0.000000026 -0.000000165 -0.000000140 3 9 0.000000952 0.000001358 0.000000519 4 8 0.000000307 0.000000308 0.000000025 5 7 -0.000000722 0.000000293 0.000000508 6 7 -0.000000627 0.000000334 0.000000705 7 7 -0.000000771 0.000000696 0.000001201 8 7 -0.000000019 -0.000000326 -0.000000465 9 7 -0.000000281 -0.000000173 -0.000000003 10 6 -0.000000741 0.000000718 0.000001033 11 6 -0.000000751 0.000000397 0.000000891 12 6 -0.000000320 -0.000000154 0.000000154 13 6 -0.000000017 0.000000288 0.000000049 14 6 0.000000276 -0.000000253 -0.000000402 15 6 0.000000759 -0.000000125 -0.000000515 16 6 0.000000239 -0.000000537 -0.000000460 17 6 -0.000000251 -0.000000959 -0.000000752 18 6 -0.000000130 -0.000000705 -0.000000392 19 6 -0.000000267 -0.000000237 -0.000000090 20 6 -0.000000140 -0.000000563 -0.000000308 21 6 -0.000000410 -0.000000812 -0.000000489 22 6 -0.000000301 -0.000000796 -0.000000364 23 6 -0.000000251 -0.000000348 -0.000000112 24 6 0.000000014 -0.000000079 -0.000000069 25 6 0.000000128 -0.000000224 -0.000000198 26 6 0.000000332 0.000000336 0.000000125 27 6 0.000000511 0.000000753 0.000000324 28 6 0.000000589 0.000001027 0.000000430 29 6 0.000000652 0.000000827 0.000000284 30 6 0.000000367 0.000000438 0.000000168 31 6 0.000000190 0.000000265 0.000000035 32 1 -0.000000956 0.000000789 0.000001258 33 1 -0.000000603 0.000000462 0.000000745 34 1 0.000000154 0.000000133 0.000000125 35 1 0.000000140 -0.000000429 -0.000000446 36 1 -0.000000311 -0.000001317 -0.000000837 37 1 -0.000000588 -0.000001099 -0.000000552 38 1 -0.000000628 -0.000000943 -0.000000385 39 1 0.000000222 0.000000201 0.000000039 40 1 0.000000270 0.000000037 -0.000000171 41 1 0.000000589 0.000000880 0.000000357 42 1 0.000000740 0.000001032 0.000000392 43 1 0.000000297 0.000000320 0.000000083 44 1 -0.000000509 -0.000000215 0.000000107 45 1 -0.000000566 -0.000000224 0.000000171 46 1 0.000000868 0.000000094 -0.000000493 47 1 0.000000868 -0.000000342 -0.000000844 48 1 0.000000905 0.000000070 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 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 99 DE= -3.23D-11 DEPred=-1.34D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00242 0.00313 0.00368 0.00776 Eigenvalues --- 0.00925 0.00998 0.01393 0.01515 0.01658 Eigenvalues --- 0.01805 0.01889 0.02037 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02264 0.02272 0.02298 0.02392 Eigenvalues --- 0.02443 0.02501 0.02630 0.03174 0.04480 Eigenvalues --- 0.04761 0.04889 0.05156 0.05438 0.05574 Eigenvalues --- 0.05621 0.06055 0.06523 0.06887 0.07268 Eigenvalues --- 0.07931 0.08351 0.08961 0.09633 0.12694 Eigenvalues --- 0.14959 0.15324 0.15877 0.15929 0.15951 Eigenvalues --- 0.15985 0.16001 0.16007 0.16008 0.16010 Eigenvalues --- 0.16022 0.16114 0.16126 0.16867 0.18815 Eigenvalues --- 0.19412 0.19729 0.21280 0.21923 0.21999 Eigenvalues --- 0.22263 0.22938 0.22981 0.23603 0.23735 Eigenvalues --- 0.23955 0.24478 0.24632 0.24912 0.24962 Eigenvalues --- 0.25051 0.25157 0.25463 0.25869 0.26801 Eigenvalues --- 0.28231 0.29307 0.30433 0.30634 0.31707 Eigenvalues --- 0.33204 0.33978 0.34018 0.34459 0.34526 Eigenvalues --- 0.34609 0.34715 0.34811 0.35204 0.35339 Eigenvalues --- 0.35420 0.35473 0.35491 0.35504 0.35562 Eigenvalues --- 0.35793 0.35969 0.36168 0.36280 0.36959 Eigenvalues --- 0.39239 0.39846 0.41465 0.42413 0.42652 Eigenvalues --- 0.43191 0.44440 0.45466 0.45633 0.46811 Eigenvalues --- 0.47005 0.47171 0.47607 0.47943 0.48179 Eigenvalues --- 0.48237 0.49093 0.50240 0.50963 0.51915 Eigenvalues --- 0.52872 0.53891 0.54576 0.56377 0.59551 Eigenvalues --- 0.63743 0.67271 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.04909386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17624340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 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D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000031 0.000004 NO Predicted change in Energy=-1.260107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973211 6.686266 2 9 0 -2.017048 10.803554 2.800267 3 9 0 2.367692 9.393053 -0.053796 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115165 11.191258 5.098502 6 7 0 2.098574 10.919096 5.979698 7 7 0 2.727739 12.578505 4.577372 8 7 0 -0.485000 7.382052 6.489157 9 7 0 3.758842 4.215541 11.981487 10 6 0 3.039441 11.775705 5.626261 11 6 0 1.508588 12.177261 4.271053 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194241 4.173446 14 6 0 -1.349251 8.335511 4.372090 15 6 0 -1.352991 7.109445 3.452107 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977916 4.697868 11.268853 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112207 6.373163 10.060945 22 6 0 0.817165 5.799534 10.912017 23 6 0 2.015255 5.289613 10.393450 24 6 0 2.267994 5.364640 9.017973 25 6 0 1.329335 5.937588 8.174888 26 6 0 0.057233 9.651102 2.724519 27 6 0 1.174579 9.305669 1.964309 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310028 10.521392 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984007 11.826403 6.150774 33 1 0 0.881804 12.566897 3.480854 34 1 0 0.929527 8.011447 5.323502 35 1 0 -2.212377 8.964069 4.134454 36 1 0 -2.732086 7.071794 8.952312 37 1 0 -1.024505 6.785553 10.479751 38 1 0 0.627237 5.750564 11.978826 39 1 0 3.196411 4.971418 8.617808 40 1 0 1.520069 5.990555 7.108871 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937602 11.088646 4.821837 45 1 0 -0.264824 10.108356 6.138167 46 1 0 -0.464700 6.500483 3.634454 47 1 0 -2.240771 6.497980 3.633344 48 1 0 -1.355293 7.415903 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431358 3.904223 5.598976 2.832833 0.000000 6 N 5.897994 5.201969 6.229308 3.087740 1.348211 7 N 7.617655 5.368571 5.632446 4.462129 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359415 9 N 9.344968 12.690848 13.175354 9.030895 10.150130 10 C 7.183259 5.873620 6.196073 4.046335 2.079170 11 C 6.594919 4.059605 5.214805 3.773715 1.345978 12 C 4.082264 3.014365 5.819784 2.420189 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714109 3.809503 5.599081 2.948699 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321448 9.527365 4.987028 5.904088 18 C 2.541439 6.340807 8.784345 4.085921 5.319629 19 C 8.185959 11.573505 12.272715 7.996031 9.149163 20 C 3.980823 7.627108 9.487872 4.765584 6.028475 21 C 4.697831 8.716320 10.843321 6.088775 7.024694 22 C 6.071533 9.943514 11.643306 6.976332 7.934510 23 C 6.761467 10.213689 11.229754 6.781305 7.979727 24 C 6.292357 9.306086 9.926482 5.622822 7.116231 25 C 4.977433 7.985140 8.984969 4.484023 6.091885 26 C 5.256062 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028135 4.679479 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725790 31 C 5.591022 1.354064 4.064782 3.681009 3.695380 32 H 7.961161 6.948725 6.857868 4.775333 3.121048 33 H 6.793454 3.460624 4.977439 4.253129 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280771 6.221133 3.353831 4.118531 36 H 2.449562 7.230836 10.606883 6.051084 6.828117 37 H 4.422073 8.723758 11.369330 6.589983 7.276418 38 H 6.770050 10.806059 12.691765 7.998578 8.785106 39 H 7.118073 9.748731 9.769050 5.809893 7.443353 40 H 4.919143 7.364797 7.974915 3.631108 5.590424 41 H 6.557861 4.511603 2.590677 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127523 43 H 7.349188 2.553719 4.506500 5.761040 5.458651 44 H 4.156921 2.309378 6.129584 3.357636 2.073867 45 H 3.483348 3.833427 6.766255 2.730058 2.039105 46 H 4.209360 4.649954 5.476549 2.608507 5.161664 47 H 3.466516 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474445 4.879194 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401542 0.000000 9 N 9.149623 11.217096 7.629067 0.000000 10 C 1.320579 1.357134 5.698286 9.902652 0.000000 11 C 2.202392 1.319530 5.646983 11.309439 2.083590 12 C 2.426120 3.598539 3.370294 10.045094 3.464986 13 C 3.299051 4.401206 2.971501 10.015630 4.285085 14 C 4.598566 5.887868 2.477496 10.048367 5.715636 15 C 5.728478 6.915865 3.170394 10.356439 6.767155 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986432 8.013299 2.305159 7.757095 7.302859 18 C 5.199801 7.333555 1.377326 6.859996 6.501433 19 C 8.212922 10.341322 6.483990 1.162038 9.051984 20 C 5.586520 7.825195 2.460863 5.391117 6.800064 21 C 6.496894 8.754492 3.730214 4.829993 7.667253 22 C 7.223551 9.472722 4.874596 3.508029 8.282050 23 C 7.153966 9.352130 5.086559 2.591445 8.114458 24 C 6.333387 8.483522 4.247804 3.510765 7.293873 25 C 5.497819 7.681109 2.867050 4.833027 6.595724 26 C 4.046118 4.374283 4.428894 11.355117 4.672003 27 C 4.424959 4.466750 5.189293 11.529600 4.794652 28 C 5.516523 5.054137 6.538651 12.845464 5.653706 29 C 6.208642 5.531380 7.209827 13.931134 6.335994 30 C 5.945515 5.452608 6.688143 13.797033 6.243166 31 C 4.932876 4.895901 5.361837 12.574546 5.461983 32 H 2.099364 2.149293 6.311798 9.590262 1.081614 33 H 3.231099 2.147082 6.148224 12.259007 3.143907 34 H 3.201825 4.964705 1.937983 8.169619 4.325857 35 H 5.080488 6.137188 3.321331 10.944400 6.141041 36 H 6.853718 8.903576 3.348550 7.711435 8.154749 37 H 6.862235 9.081613 4.070837 5.633878 8.060623 38 H 8.054073 10.286613 5.833977 3.487586 9.081637 39 H 6.598465 8.626270 4.888261 3.493138 7.434535 40 H 5.089226 7.160170 2.518057 5.648465 6.162353 41 H 4.207366 4.510721 4.934047 10.724503 4.581877 42 H 7.157940 6.259514 8.283499 14.934051 7.164445 43 H 6.741324 6.134112 7.447121 14.706843 7.016185 44 H 3.253883 3.964110 4.089456 10.979834 4.115340 45 H 2.503610 4.182481 2.757609 9.222774 3.736345 46 H 5.620915 6.929871 2.987794 9.629758 6.638846 47 H 6.624316 7.908860 3.466985 10.530735 7.727014 48 H 6.082183 6.931858 4.177758 11.319912 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781588 4.814262 3.912139 4.671088 18 C 6.654103 4.379649 4.269153 3.668531 4.344412 19 C 10.347437 8.967278 8.931533 8.917520 9.256024 20 C 7.363536 5.360686 5.283152 4.931260 5.474569 21 C 8.356876 6.405027 6.528720 6.143627 6.764495 22 C 9.233411 7.485457 7.595812 7.341334 7.878813 23 C 9.229309 7.676556 7.630753 7.540170 7.927113 24 C 8.337970 6.830265 6.598516 6.595056 6.865474 25 C 7.362444 5.630392 5.342188 5.233175 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098814 30 C 4.377419 4.391278 3.848008 4.420006 4.640090 31 C 3.687252 3.108496 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212200 6.617680 7.616827 33 H 1.081244 2.861084 3.568705 4.865854 5.897366 34 H 4.335547 2.645419 1.922152 2.490589 3.086360 35 H 4.918215 2.741261 2.168083 1.093867 2.154941 36 H 8.121780 5.739934 5.873583 4.948500 5.670589 37 H 8.604360 6.557598 6.819642 6.309624 7.042768 38 H 10.074174 8.348323 8.558675 8.273505 8.858487 39 H 8.582960 7.287374 6.940361 7.071512 7.207821 40 H 6.806518 5.139097 4.622462 4.606711 4.783128 41 H 3.970087 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035311 5.072337 4.697069 5.094412 5.353374 44 H 2.733549 1.091619 2.187423 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043586 4.214329 2.777255 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555914 10.538425 7.375725 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573442 8.982841 8.551299 12.920848 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093680 31 C 4.524967 6.847025 6.606917 11.493039 7.764079 32 H 6.734763 7.891978 7.003011 8.833061 7.088832 33 H 5.726390 7.627596 7.211633 11.268018 8.068063 34 H 2.449425 4.198629 3.183608 7.107946 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049922 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659812 13.627684 9.867903 44 H 3.387553 5.143012 5.010742 9.886220 6.130928 45 H 2.546514 3.913558 3.528521 8.130971 4.476559 46 H 2.764270 4.797624 4.187030 8.566510 5.081470 47 H 2.690368 4.481642 4.391714 9.422107 5.575193 48 H 3.434141 5.704554 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037086 7.928983 6.716766 27 C 8.706947 9.616767 9.374746 8.153615 7.066768 28 C 10.089809 11.000317 10.734778 9.492243 8.429268 29 C 10.846834 11.857040 11.718216 10.530617 9.386351 30 C 10.325531 11.435309 11.459013 10.365936 9.133234 31 C 8.970764 10.103969 10.188217 9.146922 7.882902 32 H 7.861694 8.307916 8.037780 7.274607 6.769230 33 H 9.091094 10.051048 10.100869 9.189870 8.135230 34 H 5.119819 6.011379 5.855899 4.737741 3.548399 35 H 6.800500 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271650 5.283890 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683346 7.410351 6.424806 42 H 11.924510 12.923850 12.756462 11.548463 10.425901 43 H 11.052966 12.214987 12.322074 11.275188 10.009888 44 H 7.096852 8.254950 8.566856 7.787660 6.550981 45 H 5.418778 6.521219 6.821032 6.100106 4.907635 46 H 6.437410 7.422765 7.300714 6.143292 4.914362 47 H 6.772032 7.925773 8.079167 7.113905 5.803905 48 H 7.827754 8.929295 8.928937 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636797 6.471256 7.242259 7.251096 33 H 3.123111 3.608495 4.018168 4.037137 3.598057 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338174 9.148755 10.518065 11.161000 10.515352 38 H 10.058891 10.640908 12.026471 12.853651 12.385877 39 H 8.153817 8.194058 9.479235 10.610487 10.587445 40 H 5.895934 6.129916 7.470295 8.476715 8.315538 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320661 3.653175 4.737598 5.443681 5.226047 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188116 3.927910 4.238670 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956624 4.914240 0.000000 35 H 2.824332 7.117140 4.793904 3.491832 0.000000 36 H 7.844002 8.692574 8.555304 5.240098 5.202169 37 H 9.137856 8.320781 9.275910 5.648713 6.813205 38 H 11.038834 9.063659 10.896914 7.035361 8.940033 39 H 9.445054 7.327850 9.457114 5.023244 8.080638 40 H 7.124040 6.406721 7.537783 2.760487 5.623175 41 H 3.368442 5.282081 4.153979 3.166231 4.518356 42 H 3.389593 8.028319 4.804131 6.929047 6.056312 43 H 2.135144 8.044020 4.123774 6.554277 4.566894 44 H 2.794775 5.150980 2.700685 3.634143 2.571259 45 H 4.099361 4.583057 3.797432 2.546995 3.019473 46 H 4.247889 7.381619 6.215951 2.660783 3.061639 47 H 4.429022 8.571897 6.826821 3.898462 2.516647 48 H 3.068110 7.874326 5.718277 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814383 10.102517 7.348775 5.443107 42 H 11.085497 12.244298 13.925655 11.587186 9.496230 43 H 9.711946 11.159183 13.134123 11.549281 9.234259 44 H 6.034576 7.108878 9.064565 8.301803 6.104196 45 H 4.819493 5.519736 7.341623 6.672099 4.591775 46 H 5.809222 6.874063 8.448861 6.369897 4.033722 47 H 5.372344 6.959547 8.856137 7.532477 5.145939 48 H 6.701115 8.107870 9.919502 8.081767 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492225 6.400051 6.061615 4.762851 4.396052 47 H 4.894155 6.877868 5.989447 4.917823 4.818020 48 H 3.550419 5.136699 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152468430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000021 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000071 -0.000000943 -0.000000774 2 9 -0.000000049 -0.000000140 -0.000000087 3 9 0.000000805 0.000001397 0.000000607 4 8 0.000000127 0.000000438 0.000000180 5 7 -0.000000201 -0.000000052 0.000001087 6 7 -0.000000983 0.000000553 0.000000426 7 7 -0.000000536 0.000000904 0.000001034 8 7 0.000000035 -0.000000347 -0.000000229 9 7 -0.000000261 -0.000000184 0.000000040 10 6 -0.000001082 0.000000406 0.000001239 11 6 -0.000000824 0.000000450 0.000000669 12 6 -0.000000355 0.000000282 0.000000314 13 6 0.000000289 -0.000000227 0.000000007 14 6 0.000000224 -0.000000247 -0.000000363 15 6 0.000000727 -0.000000093 -0.000000612 16 6 0.000000044 -0.000000568 -0.000000350 17 6 -0.000000208 -0.000001148 -0.000000618 18 6 0.000000052 -0.000000556 -0.000000753 19 6 -0.000000292 -0.000000221 -0.000000142 20 6 -0.000000136 -0.000000557 -0.000000443 21 6 -0.000000393 -0.000000893 -0.000000304 22 6 -0.000000587 -0.000000680 -0.000000309 23 6 -0.000000076 -0.000000424 -0.000000176 24 6 0.000000096 -0.000000083 -0.000000092 25 6 0.000000054 -0.000000108 -0.000000247 26 6 0.000000244 0.000000388 0.000000080 27 6 0.000000453 0.000000776 0.000000327 28 6 0.000000887 0.000000905 0.000000277 29 6 0.000000553 0.000000870 0.000000348 30 6 0.000000316 0.000000490 0.000000144 31 6 0.000000304 0.000000108 0.000000031 32 1 -0.000000945 0.000000820 0.000001244 33 1 -0.000000624 0.000000489 0.000000659 34 1 0.000000124 0.000000212 -0.000000017 35 1 0.000000201 -0.000000403 -0.000000444 36 1 -0.000000442 -0.000001293 -0.000000844 37 1 -0.000000597 -0.000001173 -0.000000542 38 1 -0.000000666 -0.000000973 -0.000000384 39 1 0.000000239 0.000000241 0.000000004 40 1 0.000000326 0.000000021 -0.000000095 41 1 0.000000545 0.000000883 0.000000364 42 1 0.000000744 0.000001047 0.000000351 43 1 0.000000306 0.000000334 0.000000046 44 1 -0.000000521 -0.000000235 0.000000209 45 1 -0.000000492 -0.000000281 -0.000000011 46 1 0.000000867 0.000000107 -0.000000470 47 1 0.000000894 -0.000000348 -0.000000854 48 1 0.000000880 0.000000056 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000070 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 19 100 DE= 4.05D-11 DEPred=-1.26D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00204 0.00267 0.00312 0.00369 0.00771 Eigenvalues --- 0.00934 0.01018 0.01354 0.01551 0.01654 Eigenvalues --- 0.01804 0.01889 0.02036 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02297 0.02400 Eigenvalues --- 0.02429 0.02497 0.02630 0.03166 0.04379 Eigenvalues --- 0.04740 0.04872 0.05169 0.05450 0.05574 Eigenvalues --- 0.05621 0.06079 0.06535 0.06915 0.07460 Eigenvalues --- 0.08032 0.08355 0.08958 0.09617 0.12718 Eigenvalues --- 0.14957 0.15336 0.15855 0.15933 0.15950 Eigenvalues --- 0.15989 0.16000 0.16007 0.16008 0.16015 Eigenvalues --- 0.16020 0.16116 0.16130 0.16845 0.18856 Eigenvalues --- 0.19408 0.19836 0.21190 0.21628 0.21964 Eigenvalues --- 0.22265 0.22938 0.22973 0.23599 0.23734 Eigenvalues --- 0.23959 0.24353 0.24661 0.24931 0.24971 Eigenvalues --- 0.25060 0.25162 0.25474 0.25873 0.26686 Eigenvalues --- 0.28218 0.29316 0.30435 0.30686 0.31837 Eigenvalues --- 0.33226 0.33902 0.33993 0.34459 0.34528 Eigenvalues --- 0.34590 0.34718 0.34813 0.35238 0.35339 Eigenvalues --- 0.35420 0.35471 0.35491 0.35508 0.35566 Eigenvalues --- 0.35791 0.35969 0.36192 0.36295 0.36910 Eigenvalues --- 0.39235 0.39845 0.41392 0.42366 0.42597 Eigenvalues --- 0.43081 0.44367 0.45060 0.45626 0.46822 Eigenvalues --- 0.47010 0.47193 0.47656 0.47977 0.48192 Eigenvalues --- 0.48277 0.49076 0.50435 0.51064 0.51335 Eigenvalues --- 0.53023 0.53883 0.54620 0.56449 0.59645 Eigenvalues --- 0.63945 0.67364 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.13181852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33549 0.66451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 0.00000 -0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -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 0.000021 0.000004 NO Predicted change in Energy=-2.669012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973204 6.686265 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191253 5.098503 6 7 0 2.098570 10.919093 5.979713 7 7 0 2.727765 12.578479 4.577374 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758852 4.215559 11.981487 10 6 0 3.039448 11.775690 5.626277 11 6 0 1.508613 12.177243 4.271046 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353003 7.109453 3.452107 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697882 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112221 6.373134 10.060941 22 6 0 0.817153 5.799509 10.912012 23 6 0 2.015261 5.289623 10.393450 24 6 0 2.268013 5.364681 9.017977 25 6 0 1.329351 5.937625 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521387 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984009 11.826387 6.150800 33 1 0 0.881841 12.566874 3.480836 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732092 7.071780 8.952308 37 1 0 -1.024533 6.785495 10.479745 38 1 0 0.627214 5.750514 11.978818 39 1 0 3.196442 4.971486 8.617814 40 1 0 1.520096 5.990614 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430102 10.843367 -0.980664 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937596 11.088655 4.821833 45 1 0 -0.264826 10.108361 6.138164 46 1 0 -0.464712 6.500489 3.634449 47 1 0 -2.240783 6.497989 3.633348 48 1 0 -1.355311 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201974 6.229330 3.087745 1.348211 7 N 7.617666 5.368584 5.632447 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359408 9 N 9.344968 12.690846 13.175349 9.030892 10.150114 10 C 7.183262 5.873629 6.196093 4.046332 2.079170 11 C 6.594934 4.059616 5.214795 3.773700 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784343 4.085920 5.319628 19 C 8.185959 11.573504 12.272710 7.996027 9.149148 20 C 3.980823 7.627109 9.487869 4.765582 6.028469 21 C 4.697830 8.716331 10.843328 6.088784 7.024710 22 C 6.071532 9.943523 11.643311 6.976338 7.934520 23 C 6.761467 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306077 9.926468 5.622809 7.116196 25 C 4.977434 7.985130 8.984955 4.484007 6.091851 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961160 6.948735 6.857897 4.775333 3.121048 33 H 6.793475 3.460637 4.977410 4.253109 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828127 37 H 4.422072 8.723778 11.369345 6.590000 7.276455 38 H 6.770049 10.806072 12.691776 7.998590 8.785128 39 H 7.118074 9.748714 9.769028 5.809871 7.443301 40 H 4.919146 7.364779 7.974891 3.631078 5.590368 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458659 44 H 4.156940 2.309378 6.129582 3.357636 2.073869 45 H 3.483358 3.833424 6.766256 2.730058 2.039104 46 H 4.209355 4.649949 5.476541 2.608508 5.161662 47 H 3.466503 4.391131 6.573762 3.933046 5.952801 48 H 4.608315 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401529 0.000000 9 N 9.149601 11.217061 7.629068 0.000000 10 C 1.320578 1.357134 5.698272 9.902617 0.000000 11 C 2.202392 1.319530 5.646974 11.309415 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401202 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715635 15 C 5.728482 6.915862 3.170398 10.356447 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986429 8.013304 2.305159 7.757095 7.302857 18 C 5.199792 7.333548 1.377326 6.859996 6.501423 19 C 8.212900 10.341290 6.483990 1.162038 9.051951 20 C 5.586506 7.825180 2.460863 5.391117 6.800046 21 C 6.496904 8.754504 3.730217 4.829993 7.667260 22 C 7.223555 9.472725 4.874598 3.508028 8.282049 23 C 7.153946 9.352102 5.086559 2.591445 8.114429 24 C 6.333344 8.483467 4.247802 3.510765 7.293818 25 C 5.497775 7.681058 2.867047 4.833027 6.595671 26 C 4.046131 4.374286 4.428893 11.355114 4.672014 27 C 4.424978 4.466750 5.189291 11.529596 4.794666 28 C 5.516543 5.054141 6.538650 12.845460 5.653724 29 C 6.208660 5.531390 7.209826 13.931130 6.336014 30 C 5.945530 5.452621 6.688143 13.797030 6.243183 31 C 4.932888 4.895911 5.361836 12.574544 5.461996 32 H 2.099364 2.149293 6.311782 9.590220 1.081614 33 H 3.231099 2.147082 6.148217 12.258985 3.143907 34 H 3.201824 4.964690 1.937980 8.169617 4.325849 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903585 3.348550 7.711438 8.154749 37 H 6.862265 9.081651 4.070842 5.633877 8.060654 38 H 8.054090 10.286632 5.833979 3.487585 9.081652 39 H 6.598404 8.626191 4.888258 3.493139 7.434456 40 H 5.089160 7.160094 2.518053 5.648465 6.162275 41 H 4.207384 4.510714 4.934044 10.724499 4.581889 42 H 7.157959 6.259525 8.283498 14.934047 7.164467 43 H 6.741337 6.134128 7.447121 14.706840 7.016203 44 H 3.253881 3.964114 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929862 2.987800 9.629769 6.638845 47 H 6.624317 7.908857 3.466988 10.530742 7.727013 48 H 6.082192 6.931858 4.177762 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668531 4.344413 19 C 10.347415 8.967274 8.931531 8.917521 9.256031 20 C 7.363528 5.360688 5.283152 4.931260 5.474573 21 C 8.356893 6.405047 6.528731 6.143631 6.764494 22 C 9.233419 7.485471 7.595820 7.341336 7.878814 23 C 9.229291 7.676554 7.630752 7.540171 7.927119 24 C 8.337927 6.830247 6.598504 6.595054 6.865485 25 C 7.362403 5.630373 5.342175 5.233173 5.556338 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368061 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865852 5.897356 34 H 4.335533 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741259 2.168083 1.093867 2.154942 36 H 8.121794 5.739947 5.873587 4.948500 5.670583 37 H 8.604400 6.557633 6.819662 6.309630 7.042764 38 H 10.074197 8.348346 8.558688 8.273509 8.858486 39 H 8.582895 7.287344 6.940342 7.071508 7.207835 40 H 6.806452 5.139061 4.622438 4.606707 4.783145 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734756 7.891971 7.002996 8.833021 7.088809 33 H 5.726393 7.627613 7.211636 11.267999 8.068058 34 H 2.449424 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143028 5.010752 9.886219 6.130934 45 H 2.546515 3.913569 3.528527 8.130970 4.476562 46 H 2.764271 4.797621 4.187033 8.566520 5.081476 47 H 2.690366 4.481633 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080050 9.037084 7.928971 6.716754 27 C 8.706955 9.616773 9.374743 8.153603 7.066755 28 C 10.089817 11.000323 10.734774 9.492231 8.429255 29 C 10.846843 11.857046 11.718214 10.530605 9.386339 30 C 10.325540 11.435316 11.459011 10.365925 9.133223 31 C 8.970774 10.103977 10.188216 9.146912 7.882891 32 H 7.861696 8.307910 8.037744 7.274543 6.769171 33 H 9.091114 10.051059 10.100854 9.189830 8.135193 34 H 5.119827 6.011385 5.855897 4.737729 3.548384 35 H 6.800503 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683341 7.410337 6.424791 42 H 11.924518 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214995 12.322073 11.275178 10.009878 44 H 7.096875 8.254968 8.566857 7.787646 6.550967 45 H 5.418800 6.521236 6.821033 6.100090 4.907617 46 H 6.437412 7.422768 7.300723 6.143307 4.914377 47 H 6.772024 7.925768 8.079172 7.113920 5.803919 48 H 7.827755 8.929297 8.928944 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636817 6.471281 7.242284 7.251117 33 H 3.123097 3.608469 4.018143 4.037122 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161017 10.515370 38 H 10.058904 10.640919 12.026483 12.853663 12.385890 39 H 8.153797 8.194037 9.479214 10.610467 10.587426 40 H 5.895911 6.129892 7.470272 8.476694 8.315518 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956617 4.914223 0.000000 35 H 2.824333 7.117139 4.793909 3.491830 0.000000 36 H 7.844006 8.692568 8.555324 5.240098 5.202169 37 H 9.137876 8.320807 9.275954 5.648728 6.813212 38 H 11.038847 9.063669 10.896940 7.035371 8.940037 39 H 9.445036 7.327761 9.457052 5.023225 8.080633 40 H 7.124020 6.406638 7.537722 2.760456 5.623170 41 H 3.368442 5.282099 4.153949 3.166231 4.518356 42 H 3.389593 8.028347 4.804116 6.929047 6.056313 43 H 2.135144 8.044040 4.123778 6.554277 4.566895 44 H 2.794774 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797436 2.546995 3.019467 46 H 4.247883 7.381621 6.215934 2.660788 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068105 7.874335 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814398 10.102527 7.348752 5.443080 42 H 11.085499 12.244315 13.925667 11.587166 9.496210 43 H 9.711951 11.159202 13.134136 11.549264 9.234241 44 H 6.034594 7.108917 9.064591 8.301777 6.104166 45 H 4.819505 5.519775 7.341649 6.672071 4.591740 46 H 5.809218 6.874060 8.448862 6.369917 4.033745 47 H 5.372333 6.959531 8.856128 7.532498 5.145965 48 H 6.701109 8.107867 9.919503 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153692012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000116 -0.000001000 -0.000000778 2 9 -0.000000009 -0.000000169 -0.000000128 3 9 0.000000909 0.000001369 0.000000550 4 8 0.000000215 0.000000342 0.000000123 5 7 -0.000000552 0.000000368 0.000000452 6 7 -0.000000702 0.000000263 0.000000792 7 7 -0.000000970 0.000000727 0.000001053 8 7 0.000000082 -0.000000395 -0.000000282 9 7 -0.000000231 -0.000000204 0.000000047 10 6 -0.000000775 0.000000655 0.000001082 11 6 -0.000000651 0.000000491 0.000000838 12 6 -0.000000424 -0.000000066 0.000000211 13 6 0.000000099 0.000000105 0.000000027 14 6 0.000000275 -0.000000239 -0.000000376 15 6 0.000000754 -0.000000103 -0.000000572 16 6 0.000000044 -0.000000463 -0.000000512 17 6 -0.000000170 -0.000001030 -0.000000708 18 6 -0.000000087 -0.000000678 -0.000000432 19 6 -0.000000279 -0.000000235 -0.000000098 20 6 -0.000000148 -0.000000552 -0.000000402 21 6 -0.000000404 -0.000000818 -0.000000463 22 6 -0.000000424 -0.000000735 -0.000000321 23 6 -0.000000190 -0.000000369 -0.000000174 24 6 0.000000036 -0.000000082 -0.000000116 25 6 0.000000070 -0.000000191 -0.000000170 26 6 0.000000279 0.000000368 0.000000122 27 6 0.000000523 0.000000757 0.000000290 28 6 0.000000667 0.000000995 0.000000385 29 6 0.000000606 0.000000848 0.000000311 30 6 0.000000374 0.000000447 0.000000137 31 6 0.000000192 0.000000228 0.000000050 32 1 -0.000000937 0.000000789 0.000001272 33 1 -0.000000549 0.000000418 0.000000813 34 1 0.000000157 0.000000164 0.000000049 35 1 0.000000162 -0.000000424 -0.000000445 36 1 -0.000000351 -0.000001306 -0.000000852 37 1 -0.000000590 -0.000001110 -0.000000542 38 1 -0.000000638 -0.000000940 -0.000000371 39 1 0.000000225 0.000000197 0.000000023 40 1 0.000000286 0.000000022 -0.000000161 41 1 0.000000580 0.000000879 0.000000357 42 1 0.000000737 0.000001034 0.000000390 43 1 0.000000308 0.000000318 0.000000074 44 1 -0.000000486 -0.000000225 0.000000144 45 1 -0.000000537 -0.000000255 0.000000149 46 1 0.000000874 0.000000087 -0.000000479 47 1 0.000000871 -0.000000346 -0.000000841 48 1 0.000000896 0.000000063 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000545 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 0.000000024 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= -4.14D-11 DEPred=-2.67D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00226 0.00261 0.00315 0.00371 0.00777 Eigenvalues --- 0.00921 0.00995 0.01397 0.01514 0.01659 Eigenvalues --- 0.01805 0.01889 0.02036 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02179 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02301 0.02392 Eigenvalues --- 0.02445 0.02504 0.02630 0.03176 0.04475 Eigenvalues --- 0.04759 0.04897 0.05122 0.05420 0.05568 Eigenvalues --- 0.05619 0.06030 0.06524 0.06884 0.07248 Eigenvalues --- 0.07941 0.08341 0.08970 0.09623 0.12685 Eigenvalues --- 0.14743 0.15265 0.15867 0.15931 0.15963 Eigenvalues --- 0.15983 0.16000 0.16006 0.16008 0.16014 Eigenvalues --- 0.16023 0.16116 0.16129 0.16877 0.18607 Eigenvalues --- 0.19425 0.19624 0.21305 0.21872 0.21956 Eigenvalues --- 0.22208 0.22846 0.22991 0.23617 0.23732 Eigenvalues --- 0.23967 0.24452 0.24593 0.24898 0.24968 Eigenvalues --- 0.25063 0.25163 0.25459 0.25876 0.26794 Eigenvalues --- 0.28227 0.29293 0.30407 0.30611 0.31693 Eigenvalues --- 0.33149 0.34006 0.34132 0.34457 0.34528 Eigenvalues --- 0.34609 0.34710 0.34820 0.35184 0.35341 Eigenvalues --- 0.35420 0.35475 0.35489 0.35505 0.35568 Eigenvalues --- 0.35793 0.35968 0.36170 0.36333 0.37022 Eigenvalues --- 0.39283 0.39897 0.41434 0.42394 0.42641 Eigenvalues --- 0.43199 0.44435 0.45386 0.45626 0.46818 Eigenvalues --- 0.46996 0.47207 0.47390 0.47928 0.48163 Eigenvalues --- 0.48232 0.48971 0.50027 0.50861 0.51559 Eigenvalues --- 0.52883 0.53891 0.54575 0.56301 0.59570 Eigenvalues --- 0.63746 0.67259 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.16920124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25824198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 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-0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-6.968610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017048 10.803554 2.800267 3 9 0 2.367692 9.393053 -0.053796 4 8 0 1.083269 8.432204 4.456985 5 7 0 1.115165 11.191259 5.098501 6 7 0 2.098574 10.919098 5.979698 7 7 0 2.727738 12.578507 4.577372 8 7 0 -0.485000 7.382052 6.489158 9 7 0 3.758841 4.215538 11.981487 10 6 0 3.039440 11.775708 5.626261 11 6 0 1.508586 12.177263 4.271053 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194241 4.173445 14 6 0 -1.349250 8.335510 4.372090 15 6 0 -1.352990 7.109445 3.452107 16 6 0 -1.469533 7.890080 5.802521 17 6 0 -2.182032 7.279774 8.045879 18 6 0 -0.861744 7.036277 7.768036 19 6 0 2.977914 4.697866 11.268854 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112206 6.373164 10.060945 22 6 0 0.817165 5.799535 10.912017 23 6 0 2.015255 5.289612 10.393450 24 6 0 2.267993 5.364637 9.017973 25 6 0 1.329334 5.937585 8.174888 26 6 0 0.057233 9.651102 2.724519 27 6 0 1.174579 9.305670 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984006 11.826407 6.150774 33 1 0 0.881802 12.566898 3.480854 34 1 0 0.929528 8.011448 5.323502 35 1 0 -2.212376 8.964069 4.134454 36 1 0 -2.732086 7.071795 8.952313 37 1 0 -1.024503 6.785556 10.479751 38 1 0 0.627237 5.750566 11.978827 39 1 0 3.196408 4.971413 8.617807 40 1 0 1.520067 5.990551 7.108871 41 1 0 1.954797 8.699943 2.408058 42 1 0 0.430107 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373421 44 1 0 -0.937603 11.088646 4.821837 45 1 0 -0.264824 10.108356 6.138166 46 1 0 -0.464699 6.500483 3.634454 47 1 0 -2.240769 6.497979 3.633344 48 1 0 -1.355292 7.415903 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899454 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431356 3.904223 5.598976 2.832833 0.000000 6 N 5.897993 5.201968 6.229309 3.087740 1.348211 7 N 7.617654 5.368571 5.632448 4.462130 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359416 9 N 9.344968 12.690849 13.175356 9.030896 10.150133 10 C 7.183258 5.873619 6.196075 4.046335 2.079170 11 C 6.594917 4.059604 5.214806 3.773716 1.345978 12 C 4.082263 3.014365 5.819784 2.420189 1.442809 13 C 4.030442 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841394 15 C 3.714110 3.809503 5.599081 2.948699 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713962 6.321447 9.527365 4.987028 5.904088 18 C 2.541439 6.340807 8.784345 4.085921 5.319630 19 C 8.185959 11.573506 12.272716 7.996032 9.149166 20 C 3.980823 7.627108 9.487872 4.765584 6.028476 21 C 4.697831 8.716319 10.843322 6.088775 7.024694 22 C 6.071533 9.943514 11.643306 6.976332 7.934511 23 C 6.761466 10.213690 11.229756 6.781306 7.979730 24 C 6.292357 9.306087 9.926483 5.622824 7.116234 25 C 4.977432 7.985141 8.984970 4.484024 6.091889 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417409 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028135 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911242 2.342795 3.606130 4.791650 4.725790 31 C 5.591021 1.354064 4.064782 3.681009 3.695380 32 H 7.961160 6.948725 6.857870 4.775334 3.121048 33 H 6.793453 3.460624 4.977441 4.253130 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193162 35 H 2.838202 2.280770 6.221133 3.353831 4.118531 36 H 2.449562 7.230835 10.606883 6.051084 6.828117 37 H 4.422073 8.723757 11.369330 6.589983 7.276417 38 H 6.770050 10.806058 12.691766 7.998578 8.785106 39 H 7.118072 9.748732 9.769053 5.809895 7.443358 40 H 4.919142 7.364798 7.974917 3.631111 5.590429 41 H 6.557861 4.511603 2.590677 2.242621 3.761665 42 H 8.861467 4.503951 2.591667 5.984007 6.127523 43 H 7.349186 2.553719 4.506500 5.761039 5.458651 44 H 4.156919 2.309378 6.129585 3.357636 2.073867 45 H 3.483347 3.833427 6.766255 2.730057 2.039105 46 H 4.209361 4.649954 5.476550 2.608507 5.161665 47 H 3.466517 4.391132 6.573764 3.933045 5.952802 48 H 4.608323 3.474445 4.879194 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409660 6.401543 0.000000 9 N 9.149627 11.217101 7.629067 0.000000 10 C 1.320579 1.357135 5.698288 9.902656 0.000000 11 C 2.202392 1.319529 5.646984 11.309443 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299051 4.401206 2.971502 10.015631 4.285086 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728478 6.915866 3.170394 10.356439 6.767156 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986432 8.013298 2.305159 7.757094 7.302858 18 C 5.199802 7.333556 1.377326 6.859996 6.501434 19 C 8.212925 10.341326 6.483990 1.162038 9.051988 20 C 5.586522 7.825197 2.460862 5.391117 6.800066 21 C 6.496895 8.754493 3.730214 4.829993 7.667253 22 C 7.223552 9.472723 4.874595 3.508029 8.282051 23 C 7.153969 9.352133 5.086558 2.591445 8.114462 24 C 6.333392 8.483527 4.247804 3.510765 7.293879 25 C 5.497823 7.681113 2.867050 4.833027 6.595729 26 C 4.046118 4.374284 4.428894 11.355118 4.672004 27 C 4.424960 4.466752 5.189294 11.529602 4.794653 28 C 5.516523 5.054138 6.538652 12.845466 5.653707 29 C 6.208642 5.531381 7.209827 13.931136 6.335995 30 C 5.945515 5.452608 6.688143 13.797034 6.243166 31 C 4.932876 4.895901 5.361837 12.574547 5.461983 32 H 2.099364 2.149293 6.311799 9.590268 1.081614 33 H 3.231099 2.147082 6.148225 12.259010 3.143907 34 H 3.201826 4.964706 1.937984 8.169620 4.325858 35 H 5.080488 6.137187 3.321331 10.944401 6.141041 36 H 6.853718 8.903575 3.348550 7.711434 8.154749 37 H 6.862234 9.081612 4.070836 5.633878 8.060621 38 H 8.054073 10.286614 5.833977 3.487586 9.081638 39 H 6.598471 8.626277 4.888261 3.493138 7.434543 40 H 5.089232 7.160177 2.518057 5.648465 6.162359 41 H 4.207366 4.510723 4.934047 10.724505 4.581879 42 H 7.157940 6.259515 8.283499 14.934053 7.164446 43 H 6.741323 6.134112 7.447121 14.706844 7.016185 44 H 3.253883 3.964110 4.089456 10.979835 4.115340 45 H 2.503610 4.182481 2.757609 9.222775 3.736344 46 H 5.620916 6.929872 2.987793 9.629757 6.638847 47 H 6.624316 7.908860 3.466985 10.530734 7.727014 48 H 6.082183 6.931859 4.177758 11.319911 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781588 4.814262 3.912139 4.671088 18 C 6.654104 4.379649 4.269153 3.668531 4.344412 19 C 10.347441 8.967279 8.931534 8.917520 9.256023 20 C 7.363537 5.360687 5.283152 4.931260 5.474569 21 C 8.356877 6.405027 6.528720 6.143627 6.764495 22 C 9.233412 7.485457 7.595812 7.341334 7.878813 23 C 9.229312 7.676558 7.630754 7.540170 7.927112 24 C 8.337975 6.830268 6.598517 6.595056 6.865474 25 C 7.362448 5.630394 5.342189 5.233176 5.556327 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698470 3.578583 2.531648 3.620543 3.664090 28 C 4.368069 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098814 30 C 4.377419 4.391278 3.848007 4.420006 4.640090 31 C 3.687252 3.108496 2.562034 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081243 2.861084 3.568706 4.865854 5.897366 34 H 4.335548 2.645419 1.922152 2.490589 3.086360 35 H 4.918215 2.741261 2.168083 1.093866 2.154941 36 H 8.121779 5.739934 5.873583 4.948500 5.670589 37 H 8.604358 6.557596 6.819642 6.309623 7.042768 38 H 10.074174 8.348323 8.558675 8.273505 8.858487 39 H 8.582966 7.287377 6.940363 7.071512 7.207820 40 H 6.806523 5.139100 4.622464 4.606711 4.783127 41 H 3.970089 3.816285 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063917 43 H 5.035311 5.072337 4.697069 5.094412 5.353374 44 H 2.733549 1.091619 2.187423 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043587 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871047 7.235785 6.555914 10.538427 7.375725 28 C 6.125460 8.527670 7.908388 11.874843 8.755641 29 C 6.573441 8.982841 8.551299 12.920849 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093681 31 C 4.524967 6.847024 6.606917 11.493040 7.764079 32 H 6.734764 7.891978 7.003012 8.833066 7.088835 33 H 5.726390 7.627596 7.211633 11.268021 8.068064 34 H 2.449425 4.198629 3.183608 7.107947 3.791406 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631887 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279336 9.776354 6.912616 42 H 7.638202 10.049922 9.628217 13.939483 10.620299 43 H 6.511045 8.766979 8.659812 13.627685 9.867903 44 H 3.387553 5.143010 5.010742 9.886221 6.130928 45 H 2.546514 3.913557 3.528521 8.130972 4.476559 46 H 2.764270 4.797624 4.187030 8.566509 5.081469 47 H 2.690368 4.481643 4.391714 9.422106 5.575193 48 H 3.434141 5.704554 5.400856 10.235445 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037087 7.928984 6.716767 27 C 8.706947 9.616768 9.374747 8.153617 7.066770 28 C 10.089809 11.000317 10.734779 9.492245 8.429269 29 C 10.846834 11.857040 11.718217 10.530618 9.386352 30 C 10.325530 11.435309 11.459014 10.365937 9.133235 31 C 8.970763 10.103969 10.188218 9.146923 7.882903 32 H 7.861695 8.307918 8.037784 7.274613 6.769235 33 H 9.091094 10.051048 10.100871 9.189873 8.135234 34 H 5.119819 6.011379 5.855900 4.737743 3.548401 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056705 8.683347 7.410353 6.424808 42 H 11.924510 12.923850 12.756463 11.548465 10.425902 43 H 11.052966 12.214987 12.322074 11.275189 10.009889 44 H 7.096851 8.254950 8.566857 7.787662 6.550983 45 H 5.418777 6.521219 6.821033 6.100108 4.907637 46 H 6.437410 7.422764 7.300713 6.143291 4.914361 47 H 6.772032 7.925773 8.079166 7.113904 5.803904 48 H 7.827754 8.929295 8.928936 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636798 6.471256 7.242259 7.251096 33 H 3.123112 3.608496 4.018170 4.037138 3.598057 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295103 8.311704 9.598269 10.022408 9.203766 37 H 8.338173 9.148754 10.518065 11.160999 10.515351 38 H 10.058891 10.640908 12.026471 12.853651 12.385877 39 H 8.153819 8.194061 9.479237 10.610489 10.587447 40 H 5.895936 6.129919 7.470297 8.476717 8.315539 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320662 3.653175 4.737598 5.443681 5.226047 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188116 3.927909 4.238670 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956625 4.914241 0.000000 35 H 2.824332 7.117140 4.793904 3.491832 0.000000 36 H 7.844001 8.692574 8.555303 5.240098 5.202169 37 H 9.137855 8.320780 9.275908 5.648712 6.813205 38 H 11.038833 9.063660 10.896914 7.035361 8.940033 39 H 9.445056 7.327858 9.457119 5.023246 8.080638 40 H 7.124042 6.406728 7.537787 2.760490 5.623176 41 H 3.368442 5.282082 4.153980 3.166231 4.518356 42 H 3.389593 8.028320 4.804132 6.929047 6.056311 43 H 2.135144 8.044020 4.123774 6.554277 4.566893 44 H 2.794775 5.150980 2.700685 3.634143 2.571259 45 H 4.099360 4.583057 3.797432 2.546994 3.019473 46 H 4.247889 7.381620 6.215952 2.660783 3.061639 47 H 4.429021 8.571897 6.826821 3.898462 2.516647 48 H 3.068110 7.874326 5.718278 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814383 10.102517 7.348778 5.443110 42 H 11.085496 12.244297 13.925655 11.587188 9.496232 43 H 9.711945 11.159181 13.134122 11.549283 9.234261 44 H 6.034574 7.108877 9.064564 8.301806 6.104199 45 H 4.819492 5.519735 7.341623 6.672102 4.591778 46 H 5.809222 6.874063 8.448861 6.369896 4.033720 47 H 5.372345 6.959547 8.856138 7.532475 5.145937 48 H 6.701115 8.107870 9.919502 8.081766 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492225 6.400052 6.061616 4.762852 4.396052 47 H 4.894155 6.877868 5.989447 4.917822 4.818020 48 H 3.550419 5.136698 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151809823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2800 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3085 780. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000056 -0.000001021 -0.000000680 2 9 -0.000000068 -0.000000141 -0.000000081 3 9 0.000000798 0.000001399 0.000000617 4 8 0.000000248 0.000000478 0.000000005 5 7 -0.000000627 -0.000000038 0.000000880 6 7 -0.000000717 0.000000448 0.000000709 7 7 -0.000000700 0.000000647 0.000001247 8 7 0.000000229 -0.000000359 -0.000000383 9 7 -0.000000327 -0.000000141 -0.000000022 10 6 -0.000000955 0.000000707 0.000000952 11 6 -0.000000435 0.000000649 0.000000654 12 6 -0.000000402 0.000000097 0.000000220 13 6 0.000000222 -0.000000150 0.000000049 14 6 0.000000287 -0.000000281 -0.000000389 15 6 0.000000707 -0.000000086 -0.000000580 16 6 -0.000000180 -0.000000473 -0.000000440 17 6 -0.000000298 -0.000001079 -0.000000717 18 6 -0.000000195 -0.000000588 -0.000000473 19 6 -0.000000106 -0.000000339 0.000000024 20 6 -0.000000136 -0.000000547 -0.000000406 21 6 -0.000000396 -0.000000893 -0.000000260 22 6 -0.000000593 -0.000000675 -0.000000332 23 6 -0.000000195 -0.000000361 -0.000000193 24 6 0.000000124 -0.000000099 -0.000000098 25 6 0.000000105 -0.000000135 -0.000000269 26 6 0.000000231 0.000000377 0.000000132 27 6 0.000000542 0.000000753 0.000000261 28 6 0.000000825 0.000000957 0.000000238 29 6 0.000000580 0.000000840 0.000000374 30 6 0.000000363 0.000000473 0.000000120 31 6 0.000000220 0.000000209 -0.000000036 32 1 -0.000001012 0.000000779 0.000001242 33 1 -0.000000680 0.000000463 0.000000663 34 1 0.000000081 0.000000129 0.000000157 35 1 0.000000190 -0.000000383 -0.000000439 36 1 -0.000000382 -0.000001285 -0.000000891 37 1 -0.000000589 -0.000001165 -0.000000555 38 1 -0.000000649 -0.000000975 -0.000000382 39 1 0.000000265 0.000000227 0.000000002 40 1 0.000000330 0.000000030 -0.000000173 41 1 0.000000564 0.000000865 0.000000390 42 1 0.000000741 0.000001038 0.000000379 43 1 0.000000311 0.000000325 0.000000062 44 1 -0.000000550 -0.000000199 0.000000183 45 1 -0.000000497 -0.000000294 0.000000096 46 1 0.000000897 0.000000094 -0.000000468 47 1 0.000000887 -0.000000349 -0.000000849 48 1 0.000000885 0.000000072 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000056 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 19 102 DE= 2.23D-11 DEPred=-6.97D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00216 0.00265 0.00312 0.00368 0.00773 Eigenvalues --- 0.00929 0.01012 0.01361 0.01541 0.01658 Eigenvalues --- 0.01804 0.01888 0.02033 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02255 0.02265 0.02272 0.02300 0.02397 Eigenvalues --- 0.02432 0.02498 0.02629 0.03164 0.04395 Eigenvalues --- 0.04733 0.04875 0.05164 0.05440 0.05573 Eigenvalues --- 0.05622 0.06066 0.06526 0.06892 0.07423 Eigenvalues --- 0.08022 0.08349 0.08963 0.09625 0.12711 Eigenvalues --- 0.14900 0.15336 0.15843 0.15930 0.15956 Eigenvalues --- 0.15989 0.16000 0.16007 0.16008 0.16014 Eigenvalues --- 0.16020 0.16113 0.16124 0.16858 0.18777 Eigenvalues --- 0.19408 0.19819 0.21238 0.21672 0.21958 Eigenvalues --- 0.22248 0.22919 0.22977 0.23601 0.23743 Eigenvalues --- 0.23957 0.24443 0.24638 0.24910 0.24962 Eigenvalues --- 0.25044 0.25134 0.25474 0.25869 0.26724 Eigenvalues --- 0.28213 0.29311 0.30449 0.30664 0.31828 Eigenvalues --- 0.33228 0.33855 0.33986 0.34469 0.34527 Eigenvalues --- 0.34592 0.34714 0.34814 0.35259 0.35339 Eigenvalues --- 0.35420 0.35476 0.35490 0.35506 0.35567 Eigenvalues --- 0.35789 0.35973 0.36220 0.36271 0.36972 Eigenvalues --- 0.39252 0.39849 0.41485 0.42388 0.42624 Eigenvalues --- 0.42991 0.44462 0.45018 0.45626 0.46833 Eigenvalues --- 0.47018 0.47193 0.47664 0.47897 0.48204 Eigenvalues --- 0.48305 0.49128 0.50120 0.51053 0.51575 Eigenvalues --- 0.52842 0.53865 0.54584 0.56382 0.59537 Eigenvalues --- 0.63880 0.67124 1.26632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.15921070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15793139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.744341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961954 7.973191 6.686263 2 9 0 -2.017046 10.803570 2.800272 3 9 0 2.367661 9.393019 -0.053817 4 8 0 1.083261 8.432207 4.456984 5 7 0 1.115188 11.191247 5.098503 6 7 0 2.098564 10.919097 5.979739 7 7 0 2.727802 12.578450 4.577380 8 7 0 -0.485001 7.382071 6.489163 9 7 0 3.758860 4.215580 11.981491 10 6 0 3.039456 11.775679 5.626305 11 6 0 1.508654 12.177218 4.271034 12 6 0 -0.112506 10.433363 5.107229 13 6 0 -0.056902 9.194246 4.173444 14 6 0 -1.349259 8.335528 4.372096 15 6 0 -1.353018 7.109466 3.452108 16 6 0 -1.469540 7.890091 5.802526 17 6 0 -2.182042 7.279746 8.045872 18 6 0 -0.861749 7.036275 7.768035 19 6 0 2.977931 4.697899 11.268855 20 6 0 0.125391 6.445017 8.681239 21 6 0 -0.112241 6.373095 10.060936 22 6 0 0.817136 5.799474 10.912007 23 6 0 2.015266 5.289635 10.393451 24 6 0 2.268038 5.364734 9.017983 25 6 0 1.329373 5.937672 8.174898 26 6 0 0.057225 9.651101 2.724515 27 6 0 1.174562 9.305655 1.964297 28 6 0 1.282504 9.740916 0.652580 29 6 0 0.310008 10.521377 0.047558 30 6 0 -0.809300 10.873658 0.794000 31 6 0 -0.914879 10.437472 2.104076 32 1 0 3.984006 11.826377 6.150846 33 1 0 0.881902 12.566838 3.480803 34 1 0 0.929519 8.011454 5.323502 35 1 0 -2.212380 8.964096 4.134467 36 1 0 -2.732102 7.071752 8.952299 37 1 0 -1.024571 6.785419 10.479736 38 1 0 0.627180 5.750447 11.978809 39 1 0 3.196484 4.971574 8.617825 40 1 0 1.520134 5.990692 7.108889 41 1 0 1.954777 8.699923 2.408044 42 1 0 0.430084 10.843354 -0.980673 43 1 0 -1.602569 11.481864 0.373420 44 1 0 -0.937583 11.088670 4.821828 45 1 0 -0.264823 10.108370 6.138160 46 1 0 -0.464728 6.500498 3.634442 47 1 0 -2.240798 6.498004 3.633354 48 1 0 -1.355332 7.415927 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899472 0.000000 3 F 8.709155 5.418592 0.000000 4 O 4.641568 4.240279 4.787501 0.000000 5 N 5.431387 3.904235 5.598992 2.832820 0.000000 6 N 5.897999 5.201980 6.229376 3.087757 1.348210 7 N 7.617686 5.368602 5.632464 4.462101 2.190074 8 N 2.554128 5.259443 7.415671 2.773443 4.359399 9 N 9.344968 12.690842 13.175353 9.030890 10.150096 10 C 7.183270 5.873642 6.196140 4.046334 2.079169 11 C 6.594961 4.059632 5.214786 3.773678 1.345979 12 C 4.082297 3.014361 5.819789 2.420187 1.442809 13 C 4.030455 2.884041 4.877269 1.400383 2.493500 14 C 2.843843 3.001300 5.875584 2.435920 3.841393 15 C 3.714089 3.809492 5.599069 2.948708 5.046147 16 C 1.736432 4.219200 7.160981 2.936182 4.251364 17 C 1.713962 6.321462 9.527365 4.987033 5.904114 18 C 2.541438 6.340811 8.784343 4.085921 5.319631 19 C 8.185959 11.573500 12.272712 7.996025 9.149132 20 C 3.980822 7.627109 9.487871 4.765582 6.028466 21 C 4.697829 8.716343 10.843342 6.088797 7.024736 22 C 6.071531 9.943531 11.643324 6.976348 7.934537 23 C 6.761467 10.213686 11.229752 6.781300 7.979701 24 C 6.292360 9.306064 9.926458 5.622793 7.116154 25 C 4.977435 7.985117 8.984944 4.483989 6.091809 26 C 5.256070 2.374136 3.622685 2.353700 3.021119 27 C 6.417413 3.623392 2.346040 2.642865 3.658173 28 C 7.585883 4.077849 1.340744 4.028140 4.679496 29 C 7.827605 3.615557 2.348916 4.940202 5.158400 30 C 6.911250 2.342795 3.606130 4.791651 4.725808 31 C 5.591032 1.354064 4.064782 3.681010 3.695395 32 H 7.961161 6.948749 6.857962 4.775341 3.121047 33 H 6.793511 3.460655 4.977363 4.253075 2.136265 34 H 4.123366 4.779629 5.735201 0.975461 3.193146 35 H 2.838206 2.280767 6.221132 3.353830 4.118528 36 H 2.449560 7.230851 10.606884 6.051090 6.828149 37 H 4.422069 8.723801 11.369369 6.590024 7.276508 38 H 6.770046 10.806088 12.691796 7.998606 8.785162 39 H 7.118076 9.748692 9.769007 5.809844 7.443235 40 H 4.919150 7.364756 7.974866 3.631040 5.590296 41 H 6.557861 4.511602 2.590679 2.242624 3.761672 42 H 8.861470 4.503951 2.591667 5.984010 6.127542 43 H 7.349198 2.553720 4.506499 5.761041 5.458670 44 H 4.156971 2.309375 6.129583 3.357636 2.073871 45 H 3.483379 3.833417 6.766260 2.730057 2.039103 46 H 4.209343 4.649942 5.476528 2.608514 5.161660 47 H 3.466481 4.391126 6.573754 3.933049 5.952800 48 H 4.608302 3.474430 4.879188 3.346284 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409634 6.401514 0.000000 9 N 9.149577 11.217020 7.629068 0.000000 10 C 1.320578 1.357134 5.698256 9.902577 0.000000 11 C 2.202393 1.319529 5.646963 11.309388 2.083590 12 C 2.426117 3.598540 3.370293 10.045087 3.464985 13 C 3.299067 4.401202 2.971499 10.015625 4.285094 14 C 4.598568 5.887865 2.477498 10.048370 5.715637 15 C 5.728493 6.915860 3.170406 10.356459 6.767164 16 C 4.683764 6.410879 1.303408 8.889196 5.954821 17 C 5.986433 8.013319 2.305160 7.757095 7.302861 18 C 5.199785 7.333544 1.377326 6.859997 6.501412 19 C 8.212877 10.341252 6.483990 1.162038 9.051913 20 C 5.586494 7.825165 2.460863 5.391117 6.800027 21 C 6.496919 8.754523 3.730220 4.829992 7.667272 22 C 7.223564 9.472733 4.874600 3.508028 8.282052 23 C 7.153924 9.352070 5.086559 2.591445 8.114396 24 C 6.333294 8.483399 4.247800 3.510766 7.293750 25 C 5.497725 7.680995 2.867045 4.833027 6.595608 26 C 4.046154 4.374296 4.428892 11.355113 4.672036 27 C 4.425014 4.466760 5.189291 11.529598 4.794701 28 C 5.516583 5.054161 6.538649 12.845462 5.653767 29 C 6.208694 5.531416 7.209824 13.931131 6.336054 30 C 5.945555 5.452648 6.688141 13.797030 6.243215 31 C 4.932906 4.895931 5.361834 12.574542 5.462020 32 H 2.099364 2.149293 6.311762 9.590169 1.081614 33 H 3.231098 2.147083 6.148208 12.258960 3.143907 34 H 3.201828 4.964673 1.937977 8.169617 4.325843 35 H 5.080482 6.137192 3.321330 10.944400 6.141039 36 H 6.853722 8.903606 3.348551 7.711440 8.154757 37 H 6.862306 9.081703 4.070847 5.633875 8.060696 38 H 8.054115 10.286662 5.833983 3.487584 9.081675 39 H 6.598330 8.626090 4.888254 3.493142 7.434359 40 H 5.089080 7.159998 2.518048 5.648465 6.162181 41 H 4.207423 4.510716 4.934043 10.724501 4.581922 42 H 7.157995 6.259554 8.283496 14.934049 7.164510 43 H 6.741358 6.134158 7.447119 14.706839 7.016233 44 H 3.253875 3.964120 4.089463 10.979832 4.115338 45 H 2.503592 4.182480 2.757605 9.222772 3.736332 46 H 5.620934 6.929854 2.987811 9.629785 6.638852 47 H 6.624322 7.908856 3.466994 10.530752 7.727017 48 H 6.082209 6.931862 4.177770 11.319935 6.979258 11 12 13 14 15 11 C 0.000000 12 C 2.523571 0.000000 13 C 3.370254 1.552564 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877238 3.914919 2.558624 1.532848 0.000000 16 C 5.440089 2.965335 2.519975 1.503001 2.479399 17 C 7.201102 4.781622 4.814274 3.912139 4.671075 18 C 6.654105 4.379664 4.269157 3.668532 4.344413 19 C 10.347390 8.967273 8.931528 8.917522 9.256042 20 C 7.363522 5.360695 5.283153 4.931261 5.474578 21 C 8.356920 6.405075 6.528745 6.143636 6.764494 22 C 9.233436 7.485494 7.595831 7.341340 7.878816 23 C 9.229271 7.676555 7.630750 7.540173 7.927128 24 C 8.337874 6.830227 6.598490 6.595053 6.865502 25 C 7.362353 5.630351 5.342160 5.233172 5.556354 26 C 3.298430 2.513577 1.523528 2.534453 2.996345 27 C 3.698450 3.578588 2.531649 3.620540 3.664081 28 C 4.368057 4.719050 3.806487 4.768238 4.659170 29 C 4.692155 5.078045 4.349579 5.121790 5.098800 30 C 4.377436 4.391278 3.848008 4.420003 4.640076 31 C 3.687267 3.108496 2.562035 3.122623 3.617290 32 H 3.127963 4.450960 5.212214 6.617681 7.616842 33 H 1.081243 2.861088 3.568680 4.865847 5.897338 34 H 4.335514 2.645418 1.922149 2.490588 3.086369 35 H 4.918221 2.741255 2.168081 1.093866 2.154942 36 H 8.121824 5.739972 5.873596 4.948499 5.670573 37 H 8.604459 6.557682 6.819688 6.309638 7.042758 38 H 10.074234 8.348380 8.558706 8.273514 8.858485 39 H 8.582812 7.287307 6.940317 7.071505 7.207856 40 H 6.806369 5.139016 4.622407 4.606703 4.783169 41 H 3.970056 3.816290 2.721735 3.860950 3.815905 42 H 5.524756 6.125769 5.433381 6.173118 6.063903 43 H 5.035338 5.072336 4.697070 5.094410 5.353360 44 H 2.733567 1.091619 2.187428 2.819845 4.228804 45 H 3.303258 1.091623 2.176916 2.727261 4.170428 46 H 6.043561 4.214331 2.777251 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861837 4.238082 2.825266 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594306 2.534702 1.469004 4.229085 0.000000 21 C 4.719915 3.027636 2.501793 3.716787 1.401858 22 C 5.975480 4.404657 3.772651 2.451498 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539503 4.941203 3.761913 2.452557 2.423086 25 C 4.156201 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241353 5.754904 10.299052 6.765071 27 C 4.871047 7.235790 6.555915 10.538423 7.375725 28 C 6.125459 8.527674 7.908388 11.874839 8.755640 29 C 6.573440 8.982846 8.551299 12.920844 9.549411 30 C 5.867104 8.209157 7.960239 12.736000 9.093681 31 C 4.524968 6.847035 6.606920 11.493035 7.764080 32 H 6.734749 7.891967 7.002980 8.832973 7.088783 33 H 5.726398 7.627644 7.211643 11.267976 8.068057 34 H 2.449424 4.198632 3.183607 7.107943 3.791404 35 H 2.118424 4.258761 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214037 6.603490 2.937948 37 H 4.826447 2.740035 2.728143 4.582627 2.161684 38 H 6.864458 5.069367 4.647675 2.671689 3.407079 39 H 6.181863 5.880760 4.631888 2.674065 3.406856 40 H 3.775242 4.030596 2.683483 4.593669 2.150350 41 H 4.889200 7.135494 6.279334 9.776349 6.912614 42 H 7.638201 10.049926 9.628217 13.939479 10.620299 43 H 6.511046 8.766990 8.659816 13.627680 9.867905 44 H 3.387573 5.143057 5.010767 9.886220 6.130944 45 H 2.546518 3.913593 3.528538 8.130970 4.476570 46 H 2.764272 4.797615 4.187036 8.566535 5.081484 47 H 2.690363 4.481617 4.391708 9.422122 5.575195 48 H 3.434142 5.704542 5.400858 10.235467 6.522963 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037233 9.080062 9.037084 7.928959 6.716740 27 C 8.706970 9.616786 9.374744 8.153591 7.066742 28 C 10.089832 11.000336 10.734776 9.492220 8.429243 29 C 10.846856 11.857058 11.718214 10.530593 9.386326 30 C 10.325553 11.435327 11.459011 10.365913 9.133210 31 C 8.970787 10.103987 10.188215 9.146899 7.882877 32 H 7.861700 8.307905 8.037701 7.274467 6.769101 33 H 9.091145 10.051080 10.100836 9.189780 8.135146 34 H 5.119840 6.011395 5.855896 4.737716 3.548368 35 H 6.800508 8.070183 8.399377 7.541770 6.166712 36 H 2.929313 4.249263 5.271657 5.283903 4.287898 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407004 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261564 9.056722 8.683342 7.410325 6.424777 42 H 11.924531 12.923868 12.756460 11.548441 10.425877 43 H 11.052989 12.215005 12.322072 11.275166 10.009866 44 H 7.096907 8.254993 8.566860 7.787630 6.550950 45 H 5.418831 6.521260 6.821035 6.100070 4.907595 46 H 6.437414 7.422773 7.300736 6.143329 4.914398 47 H 6.772014 7.925762 8.079180 7.113940 5.803940 48 H 7.827757 8.929302 8.928955 7.816114 6.534940 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647229 5.636862 6.471336 7.242335 7.251156 33 H 3.123073 3.608428 4.018104 4.037096 3.598045 34 H 3.194382 3.608221 4.993311 5.875296 5.633124 35 H 2.758813 4.037038 4.994118 5.048802 4.095580 36 H 7.295113 8.311709 9.598273 10.022413 9.203776 37 H 8.338217 9.148796 10.518106 11.161041 10.515394 38 H 10.058922 10.640939 12.026503 12.853682 12.385908 39 H 8.153774 8.194014 9.479192 10.610445 10.587404 40 H 5.895883 6.129864 7.470247 8.476669 8.315494 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164822 43 H 3.410903 3.870301 3.381195 2.164872 1.084471 44 H 2.730379 3.975649 4.912012 4.967088 4.035602 45 H 3.459159 4.487462 5.711465 6.131594 5.426063 46 H 3.320647 3.653157 4.737577 5.443659 5.226027 47 H 4.006110 4.725816 5.640492 5.962556 5.409016 48 H 2.663563 3.188113 3.927902 4.238656 3.852734 31 32 33 34 35 31 C 0.000000 32 H 6.504190 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433066 4.956615 4.914197 0.000000 35 H 2.824330 7.117137 4.793913 3.491828 0.000000 36 H 7.844012 8.692566 8.555364 5.240102 5.202170 37 H 9.137900 8.320841 9.276018 5.648750 6.813219 38 H 11.038864 9.063684 10.896980 7.035387 8.940041 39 H 9.445014 7.327653 9.456972 5.023202 8.080628 40 H 7.123995 6.406539 7.537642 2.760419 5.623165 41 H 3.368442 5.282145 4.153902 3.166234 4.518354 42 H 3.389592 8.028403 4.804092 6.929049 6.056309 43 H 2.135144 8.044077 4.123784 6.554276 4.566892 44 H 2.794773 5.150975 2.700714 3.634145 2.571261 45 H 4.099356 4.583041 3.797445 2.546994 3.019458 46 H 4.247873 7.381634 6.215906 2.660796 3.061638 47 H 4.429014 8.571903 6.826805 3.898467 2.516651 48 H 3.068095 7.874357 5.718246 3.755449 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308834 0.000000 38 H 4.710667 2.458998 0.000000 39 H 6.298473 4.957222 4.301649 0.000000 40 H 4.759029 4.297641 4.956935 2.475003 0.000000 41 H 8.212493 8.814422 10.102547 7.348728 5.443050 42 H 11.085500 12.244338 13.925686 11.587145 9.496186 43 H 9.711957 11.159225 13.134154 11.549243 9.234219 44 H 6.034626 7.108970 9.064628 8.301745 6.104130 45 H 4.819532 5.519828 7.341686 6.672036 4.591695 46 H 5.809209 6.874056 8.448864 6.369944 4.033778 47 H 5.372312 6.959509 8.856114 7.532528 5.146001 48 H 6.701098 8.107864 9.919505 8.081802 5.695890 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460741 5.966549 4.514991 0.000000 45 H 4.563344 7.190332 6.075219 1.773788 0.000000 46 H 3.492209 6.400029 6.061597 4.762856 4.396055 47 H 4.894147 6.877857 5.989438 4.917830 4.818015 48 H 3.550421 5.136684 4.551149 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774023 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310894 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150060324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000031 -0.000015 0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000754 -0.000001109 -0.000000692 2 9 0.000000065 -0.000000200 -0.000000345 3 9 0.000001299 0.000001254 0.000000270 4 8 0.000000966 0.000000256 -0.000000960 5 7 -0.000001270 0.000001186 -0.000000110 6 7 -0.000000215 0.000000224 0.000000908 7 7 -0.000000705 0.000000782 0.000001082 8 7 -0.000000694 -0.000000111 -0.000000813 9 7 -0.000000349 -0.000000123 -0.000000111 10 6 -0.000000463 0.000000652 0.000001208 11 6 -0.000001338 -0.000000417 0.000001275 12 6 0.000000009 -0.000000961 -0.000000243 13 6 -0.000000820 0.000001624 0.000000028 14 6 0.000000339 -0.000000487 -0.000000692 15 6 0.000000795 -0.000000243 -0.000000258 16 6 0.000001179 -0.000000651 -0.000000250 17 6 -0.000000091 -0.000000584 -0.000001164 18 6 0.000000058 -0.000001148 0.000000217 19 6 0.000000108 -0.000000495 0.000000314 20 6 -0.000000087 -0.000000552 -0.000000249 21 6 -0.000000501 -0.000000705 -0.000001218 22 6 0.000000065 -0.000000941 -0.000000425 23 6 -0.000000616 -0.000000178 0.000000003 24 6 -0.000000218 0.000000024 -0.000000313 25 6 -0.000000041 -0.000000168 -0.000000068 26 6 0.000000704 -0.000000022 0.000000221 27 6 0.000000512 0.000000714 0.000000497 28 6 -0.000000094 0.000001301 0.000000857 29 6 0.000001015 0.000000665 0.000000055 30 6 0.000000323 0.000000400 0.000000316 31 6 -0.000000114 0.000000645 0.000000115 32 1 -0.000000826 0.000000838 0.000001297 33 1 -0.000000539 0.000000531 0.000000868 34 1 -0.000000011 -0.000000242 0.000000996 35 1 0.000000049 -0.000000431 -0.000000381 36 1 -0.000000182 -0.000001358 -0.000000766 37 1 -0.000000578 -0.000001058 -0.000000522 38 1 -0.000000554 -0.000000948 -0.000000330 39 1 0.000000239 0.000000164 0.000000141 40 1 0.000000205 0.000000039 -0.000000125 41 1 0.000000635 0.000000886 0.000000325 42 1 0.000000729 0.000001010 0.000000450 43 1 0.000000268 0.000000314 0.000000121 44 1 -0.000000481 -0.000000196 -0.000000017 45 1 -0.000000615 -0.000000074 0.000000355 46 1 0.000000842 0.000000131 -0.000000575 47 1 0.000000808 -0.000000359 -0.000000862 48 1 0.000000945 0.000000122 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000193 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 19 103 DE= 2.05D-11 DEPred=-3.74D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 Eigenvalues --- 0.00230 0.00243 0.00318 0.00370 0.00778 Eigenvalues --- 0.00919 0.00993 0.01395 0.01503 0.01661 Eigenvalues --- 0.01805 0.01889 0.02035 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02264 0.02272 0.02302 0.02389 Eigenvalues --- 0.02449 0.02506 0.02629 0.03169 0.04486 Eigenvalues --- 0.04757 0.04930 0.05155 0.05429 0.05571 Eigenvalues --- 0.05618 0.06048 0.06520 0.06865 0.07217 Eigenvalues --- 0.07955 0.08349 0.08971 0.09637 0.12677 Eigenvalues --- 0.14944 0.15294 0.15856 0.15932 0.15969 Eigenvalues --- 0.15983 0.16001 0.16007 0.16008 0.16013 Eigenvalues --- 0.16027 0.16117 0.16126 0.16891 0.18657 Eigenvalues --- 0.19432 0.19577 0.21316 0.21916 0.22040 Eigenvalues --- 0.22246 0.22936 0.23009 0.23639 0.23735 Eigenvalues --- 0.23965 0.24408 0.24623 0.24906 0.24966 Eigenvalues --- 0.25051 0.25173 0.25463 0.25874 0.26799 Eigenvalues --- 0.28246 0.29303 0.30443 0.30584 0.31727 Eigenvalues --- 0.33156 0.33943 0.34148 0.34466 0.34538 Eigenvalues --- 0.34609 0.34719 0.34810 0.35226 0.35342 Eigenvalues --- 0.35420 0.35474 0.35498 0.35503 0.35567 Eigenvalues --- 0.35790 0.35971 0.36193 0.36338 0.36953 Eigenvalues --- 0.39309 0.39868 0.41472 0.42395 0.42680 Eigenvalues --- 0.43213 0.44443 0.45327 0.45626 0.46816 Eigenvalues --- 0.47015 0.47258 0.47506 0.47930 0.48168 Eigenvalues --- 0.48250 0.49042 0.50088 0.50540 0.51542 Eigenvalues --- 0.52904 0.53921 0.54576 0.56359 0.59548 Eigenvalues --- 0.63831 0.67122 1.26663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.75801542D-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: 0.40070 0.59930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86999 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92800 A29 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 -0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.059640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686266 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367684 9.393042 -0.053801 4 8 0 1.083264 8.432203 4.456984 5 7 0 1.115172 11.191253 5.098502 6 7 0 2.098571 10.919094 5.979711 7 7 0 2.727761 12.578483 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758851 4.215556 11.981486 10 6 0 3.039448 11.775693 5.626273 11 6 0 1.508610 12.177245 4.271046 12 6 0 -0.112513 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112221 6.373135 10.060941 22 6 0 0.817153 5.799509 10.912013 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268012 5.364679 9.017976 25 6 0 1.329350 5.937623 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740931 0.652591 29 6 0 0.310024 10.521387 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984009 11.826390 6.150795 33 1 0 0.881836 12.566877 3.480838 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732091 7.071783 8.952309 37 1 0 -1.024532 6.785497 10.479745 38 1 0 0.627214 5.750515 11.978819 39 1 0 3.196441 4.971482 8.617814 40 1 0 1.520095 5.990612 7.108878 41 1 0 1.954789 8.699936 2.408055 42 1 0 0.430104 10.843367 -0.980664 43 1 0 -1.602561 11.481863 0.373419 44 1 0 -0.937596 11.088654 4.821834 45 1 0 -0.264825 10.108361 6.138165 46 1 0 -0.464712 6.500489 3.634449 47 1 0 -2.240782 6.497988 3.633348 48 1 0 -1.355310 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904228 5.598980 2.832829 0.000000 6 N 5.897995 5.201974 6.229327 3.087745 1.348211 7 N 7.617665 5.368582 5.632446 4.462118 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359409 9 N 9.344969 12.690847 13.175350 9.030892 10.150116 10 C 7.183262 5.873627 6.196090 4.046333 2.079170 11 C 6.594932 4.059614 5.214796 3.773702 1.345978 12 C 4.082275 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784344 4.085920 5.319629 19 C 8.185960 11.573505 12.272710 7.996028 9.149151 20 C 3.980823 7.627110 9.487869 4.765582 6.028470 21 C 4.697831 8.716331 10.843328 6.088783 7.024711 22 C 6.071533 9.943523 11.643311 6.976338 7.934521 23 C 6.761467 10.213689 11.229750 6.781302 7.979717 24 C 6.292359 9.306078 9.926469 5.622809 7.116199 25 C 4.977434 7.985131 8.984956 4.484008 6.091853 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961161 6.948734 6.857893 4.775334 3.121048 33 H 6.793472 3.460634 4.977413 4.253112 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828126 37 H 4.422072 8.723778 11.369345 6.590000 7.276455 38 H 6.770049 10.806072 12.691775 7.998589 8.785129 39 H 7.118074 9.748715 9.769029 5.809872 7.443305 40 H 4.919146 7.364780 7.974892 3.631079 5.590371 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156937 2.309378 6.129583 3.357636 2.073869 45 H 3.483357 3.833425 6.766256 2.730058 2.039104 46 H 4.209356 4.649950 5.476542 2.608508 5.161662 47 H 3.466505 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401531 0.000000 9 N 9.149605 11.217067 7.629068 0.000000 10 C 1.320578 1.357134 5.698275 9.902623 0.000000 11 C 2.202393 1.319529 5.646975 11.309419 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767157 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986431 8.013304 2.305159 7.757096 7.302858 18 C 5.199794 7.333550 1.377326 6.859997 6.501425 19 C 8.212904 10.341296 6.483990 1.162038 9.051957 20 C 5.586509 7.825183 2.460863 5.391117 6.800050 21 C 6.496906 8.754506 3.730217 4.829993 7.667263 22 C 7.223558 9.472728 4.874598 3.508029 8.282053 23 C 7.153949 9.352107 5.086559 2.591445 8.114434 24 C 6.333348 8.483472 4.247802 3.510766 7.293823 25 C 5.497779 7.681063 2.867047 4.833027 6.595677 26 C 4.046129 4.374285 4.428893 11.355114 4.672012 27 C 4.424975 4.466749 5.189292 11.529597 4.794664 28 C 5.516540 5.054140 6.538650 12.845460 5.653721 29 C 6.208657 5.531388 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243180 31 C 4.932886 4.895909 5.361836 12.574544 5.461994 32 H 2.099364 2.149293 6.311785 9.590227 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201825 4.964693 1.937980 8.169617 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853718 8.903584 3.348550 7.711438 8.154750 37 H 6.862267 9.081652 4.070842 5.633877 8.060656 38 H 8.054092 10.286635 5.833980 3.487586 9.081656 39 H 6.598408 8.626197 4.888258 3.493139 7.434463 40 H 5.089164 7.160100 2.518053 5.648465 6.162281 41 H 4.207382 4.510715 4.934044 10.724499 4.581887 42 H 7.157956 6.259522 8.283498 14.934048 7.164463 43 H 6.741334 6.134125 7.447121 14.706841 7.016199 44 H 3.253881 3.964114 4.089458 10.979832 4.115340 45 H 2.503605 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929863 2.987800 9.629768 6.638845 47 H 6.624317 7.908857 3.466988 10.530741 7.727014 48 H 6.082191 6.931858 4.177762 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781598 4.814265 3.912139 4.671084 18 C 6.654103 4.379653 4.269154 3.668532 4.344413 19 C 10.347419 8.967275 8.931531 8.917521 9.256030 20 C 7.363529 5.360688 5.283152 4.931260 5.474572 21 C 8.356894 6.405046 6.528730 6.143631 6.764494 22 C 9.233421 7.485471 7.595820 7.341336 7.878814 23 C 9.229294 7.676555 7.630752 7.540171 7.927118 24 C 8.337931 6.830248 6.598505 6.595054 6.865484 25 C 7.362406 5.630373 5.342175 5.233173 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719046 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568696 4.865851 5.897356 34 H 4.335535 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121793 5.739945 5.873587 4.948500 5.670584 37 H 8.604400 6.557632 6.819662 6.309630 7.042764 38 H 10.074199 8.348346 8.558688 8.273509 8.858486 39 H 8.582900 7.287345 6.940342 7.071508 7.207834 40 H 6.806457 5.139062 4.622438 4.606707 4.783144 41 H 3.970074 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035319 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734758 7.891973 7.002999 8.833028 7.088814 33 H 5.726392 7.627611 7.211636 11.268002 8.068060 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728141 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143026 5.010750 9.886219 6.130933 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764271 4.797622 4.187033 8.566519 5.081475 47 H 2.690366 4.481634 4.391712 9.422112 5.575194 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080050 9.037085 7.928972 6.716754 27 C 8.706955 9.616773 9.374743 8.153603 7.066755 28 C 10.089817 11.000323 10.734775 9.492231 8.429256 29 C 10.846843 11.857046 11.718214 10.530605 9.386339 30 C 10.325540 11.435316 11.459012 10.365925 9.133223 31 C 8.970774 10.103977 10.188216 9.146912 7.882891 32 H 7.861700 8.307916 8.037750 7.274550 6.769177 33 H 9.091114 10.051060 10.100856 9.189834 8.135196 34 H 5.119827 6.011385 5.855897 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683342 7.410338 6.424792 42 H 11.924518 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214995 12.322073 11.275178 10.009878 44 H 7.096873 8.254967 8.566857 7.787646 6.550966 45 H 5.418799 6.521235 6.821032 6.100090 4.907617 46 H 6.437412 7.422768 7.300722 6.143306 4.914376 47 H 6.772024 7.925768 8.079172 7.113918 5.803918 48 H 7.827755 8.929297 8.928944 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471277 7.242280 7.251113 33 H 3.123098 3.608472 4.018146 4.037122 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161017 10.515370 38 H 10.058903 10.640919 12.026483 12.853663 12.385890 39 H 8.153798 8.194037 9.479214 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956619 4.914225 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692570 8.555322 5.240098 5.202169 37 H 9.137876 8.320811 9.275953 5.648727 6.813212 38 H 11.038847 9.063674 10.896940 7.035371 8.940037 39 H 9.445037 7.327769 9.457057 5.023226 8.080633 40 H 7.124021 6.406645 7.537726 2.760457 5.623170 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028342 4.804117 6.929047 6.056313 43 H 2.135144 8.044037 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583053 3.797436 2.546994 3.019468 46 H 4.247883 7.381621 6.215935 2.660787 3.061638 47 H 4.429021 8.571897 6.826816 3.898463 2.516649 48 H 3.068105 7.874335 5.718267 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814398 10.102527 7.348752 5.443081 42 H 11.085499 12.244315 13.925666 11.587166 9.496210 43 H 9.711951 11.159202 13.134136 11.549264 9.234242 44 H 6.034591 7.108915 9.064590 8.301778 6.104167 45 H 4.819504 5.519774 7.341648 6.672072 4.591740 46 H 5.809219 6.874060 8.448862 6.369915 4.033744 47 H 5.372334 6.959531 8.856128 7.532497 5.145963 48 H 6.701109 8.107868 9.919503 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400044 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550422 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153169788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000019 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2981 2777. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000131 -0.000001008 -0.000000764 2 9 -0.000000026 -0.000000159 -0.000000118 3 9 0.000000916 0.000001364 0.000000541 4 8 0.000000193 0.000000291 0.000000241 5 7 -0.000000596 0.000000095 0.000000702 6 7 -0.000000745 0.000000460 0.000000649 7 7 -0.000000631 0.000000703 0.000001256 8 7 0.000000033 -0.000000330 -0.000000385 9 7 -0.000000281 -0.000000164 0.000000001 10 6 -0.000000857 0.000000678 0.000000987 11 6 -0.000000711 0.000000452 0.000000816 12 6 -0.000000373 -0.000000014 0.000000231 13 6 0.000000130 0.000000061 0.000000007 14 6 0.000000240 -0.000000224 -0.000000346 15 6 0.000000768 -0.000000091 -0.000000565 16 6 0.000000187 -0.000000539 -0.000000429 17 6 -0.000000255 -0.000001038 -0.000000673 18 6 -0.000000111 -0.000000627 -0.000000563 19 6 -0.000000225 -0.000000276 -0.000000051 20 6 -0.000000141 -0.000000572 -0.000000326 21 6 -0.000000419 -0.000000834 -0.000000407 22 6 -0.000000448 -0.000000745 -0.000000331 23 6 -0.000000192 -0.000000366 -0.000000164 24 6 0.000000083 -0.000000082 -0.000000090 25 6 0.000000097 -0.000000179 -0.000000242 26 6 0.000000260 0.000000389 0.000000100 27 6 0.000000499 0.000000756 0.000000314 28 6 0.000000703 0.000000964 0.000000415 29 6 0.000000584 0.000000865 0.000000291 30 6 0.000000355 0.000000451 0.000000154 31 6 0.000000250 0.000000196 0.000000064 32 1 -0.000000989 0.000000792 0.000001246 33 1 -0.000000641 0.000000475 0.000000672 34 1 0.000000184 0.000000218 -0.000000057 35 1 0.000000152 -0.000000425 -0.000000455 36 1 -0.000000346 -0.000001311 -0.000000850 37 1 -0.000000590 -0.000001132 -0.000000560 38 1 -0.000000642 -0.000000961 -0.000000375 39 1 0.000000235 0.000000216 0.000000025 40 1 0.000000283 0.000000045 -0.000000152 41 1 0.000000574 0.000000885 0.000000347 42 1 0.000000738 0.000001040 0.000000369 43 1 0.000000301 0.000000328 0.000000066 44 1 -0.000000511 -0.000000200 0.000000130 45 1 -0.000000534 -0.000000253 0.000000120 46 1 0.000000864 0.000000090 -0.000000481 47 1 0.000000870 -0.000000347 -0.000000841 48 1 0.000000895 0.000000061 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000025 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 19 104 DE= -3.23D-11 DEPred=-7.06D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 Eigenvalues --- 0.00197 0.00234 0.00311 0.00367 0.00777 Eigenvalues --- 0.00938 0.01011 0.01376 0.01535 0.01659 Eigenvalues --- 0.01805 0.01890 0.02033 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02208 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02300 0.02399 Eigenvalues --- 0.02437 0.02499 0.02629 0.03167 0.04455 Eigenvalues --- 0.04759 0.04883 0.05155 0.05447 0.05572 Eigenvalues --- 0.05623 0.06077 0.06532 0.06893 0.07399 Eigenvalues --- 0.08032 0.08355 0.08962 0.09635 0.12716 Eigenvalues --- 0.14947 0.15371 0.15875 0.15932 0.15967 Eigenvalues --- 0.15990 0.16001 0.16008 0.16009 0.16016 Eigenvalues --- 0.16023 0.16120 0.16125 0.16881 0.18783 Eigenvalues --- 0.19415 0.19868 0.21261 0.21864 0.21950 Eigenvalues --- 0.22233 0.22900 0.22981 0.23604 0.23741 Eigenvalues --- 0.23960 0.24523 0.24632 0.24913 0.24971 Eigenvalues --- 0.25054 0.25144 0.25480 0.25875 0.26758 Eigenvalues --- 0.28249 0.29306 0.30459 0.30718 0.31878 Eigenvalues --- 0.33253 0.33909 0.33981 0.34457 0.34524 Eigenvalues --- 0.34608 0.34717 0.34811 0.35239 0.35340 Eigenvalues --- 0.35420 0.35473 0.35491 0.35507 0.35572 Eigenvalues --- 0.35789 0.35973 0.36216 0.36289 0.36933 Eigenvalues --- 0.39239 0.39826 0.41496 0.42414 0.42641 Eigenvalues --- 0.43246 0.44447 0.45307 0.45626 0.46824 Eigenvalues --- 0.47022 0.47220 0.47638 0.47951 0.48207 Eigenvalues --- 0.48303 0.49169 0.50096 0.51176 0.51779 Eigenvalues --- 0.52876 0.53866 0.54613 0.56415 0.59540 Eigenvalues --- 0.64025 0.67520 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.52401286D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86108 0.13892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.833309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973202 6.686265 2 9 0 -2.017048 10.803562 2.800267 3 9 0 2.367681 9.393039 -0.053802 4 8 0 1.083263 8.432204 4.456984 5 7 0 1.115174 11.191252 5.098504 6 7 0 2.098569 10.919093 5.979717 7 7 0 2.727769 12.578475 4.577375 8 7 0 -0.485002 7.382061 6.489160 9 7 0 3.758854 4.215562 11.981487 10 6 0 3.039449 11.775687 5.626280 11 6 0 1.508617 12.177239 4.271046 12 6 0 -0.112513 10.433356 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353005 7.109454 3.452107 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182037 7.279762 8.045876 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977925 4.697885 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112223 6.373130 10.060940 22 6 0 0.817152 5.799506 10.912012 23 6 0 2.015262 5.289625 10.393450 24 6 0 2.268016 5.364687 9.017977 25 6 0 1.329353 5.937630 8.174892 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174571 9.305663 1.964305 28 6 0 1.282518 9.740929 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914876 10.437471 2.104076 32 1 0 3.984008 11.826383 6.150805 33 1 0 0.881848 12.566870 3.480834 34 1 0 0.929521 8.011450 5.323503 35 1 0 -2.212381 8.964081 4.134460 36 1 0 -2.732093 7.071778 8.952308 37 1 0 -1.024537 6.785487 10.479744 38 1 0 0.627211 5.750507 11.978817 39 1 0 3.196447 4.971496 8.617815 40 1 0 1.520100 5.990623 7.108879 41 1 0 1.954787 8.699934 2.408054 42 1 0 0.430101 10.843366 -0.980665 43 1 0 -1.602562 11.481863 0.373419 44 1 0 -0.937594 11.088657 4.821831 45 1 0 -0.264827 10.108362 6.138163 46 1 0 -0.464714 6.500490 3.634448 47 1 0 -2.240785 6.497990 3.633348 48 1 0 -1.355313 7.415914 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431369 3.904230 5.598982 2.832828 0.000000 6 N 5.897994 5.201976 6.229335 3.087746 1.348211 7 N 7.617668 5.368586 5.632448 4.462113 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359406 9 N 9.344969 12.690846 13.175348 9.030891 10.150111 10 C 7.183262 5.873631 6.196097 4.046331 2.079170 11 C 6.594937 4.059618 5.214794 3.773697 1.345978 12 C 4.082278 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841393 15 C 3.714100 3.809499 5.599078 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784343 4.085920 5.319627 19 C 8.185960 11.573504 12.272709 7.996027 9.149146 20 C 3.980823 7.627110 9.487869 4.765582 6.028468 21 C 4.697831 8.716333 10.843329 6.088785 7.024712 22 C 6.071532 9.943524 11.643311 6.976339 7.934521 23 C 6.761468 10.213689 11.229750 6.781301 7.979712 24 C 6.292359 9.306076 9.926466 5.622807 7.116191 25 C 4.977434 7.985129 8.984953 4.484005 6.091845 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340745 4.028136 4.679486 29 C 7.827605 3.615557 2.348916 4.940199 5.158390 30 C 6.911248 2.342795 3.606130 4.791650 4.725798 31 C 5.591028 1.354064 4.064782 3.681010 3.695387 32 H 7.961160 6.948737 6.857903 4.775333 3.121048 33 H 6.793479 3.460640 4.977405 4.253105 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193154 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828128 37 H 4.422072 8.723781 11.369347 6.590003 7.276460 38 H 6.770049 10.806075 12.691777 7.998591 8.785131 39 H 7.118075 9.748712 9.769025 5.809868 7.443293 40 H 4.919146 7.364777 7.974888 3.631073 5.590359 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127532 43 H 7.349194 2.553719 4.506499 5.761040 5.458660 44 H 4.156944 2.309377 6.129582 3.357636 2.073869 45 H 3.483360 3.833423 6.766257 2.730059 2.039104 46 H 4.209353 4.649949 5.476540 2.608509 5.161662 47 H 3.466501 4.391131 6.573762 3.933046 5.952801 48 H 4.608313 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409645 6.401526 0.000000 9 N 9.149596 11.217055 7.629068 0.000000 10 C 1.320578 1.357134 5.698269 9.902610 0.000000 11 C 2.202392 1.319530 5.646972 11.309411 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285088 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356448 6.767157 16 C 4.683767 6.410879 1.303407 8.889195 5.954824 17 C 5.986429 8.013305 2.305159 7.757096 7.302856 18 C 5.199790 7.333547 1.377326 6.859997 6.501420 19 C 8.212896 10.341284 6.483990 1.162038 9.051945 20 C 5.586504 7.825177 2.460863 5.391118 6.800042 21 C 6.496904 8.754504 3.730217 4.829993 7.667260 22 C 7.223554 9.472724 4.874598 3.508029 8.282048 23 C 7.153942 9.352097 5.086559 2.591445 8.114423 24 C 6.333337 8.483457 4.247802 3.510766 7.293808 25 C 5.497768 7.681049 2.867047 4.833027 6.595663 26 C 4.046133 4.374287 4.428893 11.355113 4.672016 27 C 4.424981 4.466750 5.189291 11.529596 4.794669 28 C 5.516547 5.054142 6.538650 12.845459 5.653728 29 C 6.208664 5.531393 7.209826 13.931130 6.336018 30 C 5.945532 5.452624 6.688143 13.797030 6.243186 31 C 4.932890 4.895913 5.361836 12.574544 5.461999 32 H 2.099364 2.149293 6.311778 9.590211 1.081614 33 H 3.231099 2.147082 6.148216 12.258981 3.143907 34 H 3.201823 4.964687 1.937980 8.169617 4.325847 35 H 5.080485 6.137190 3.321330 10.944400 6.141040 36 H 6.853716 8.903586 3.348550 7.711438 8.154748 37 H 6.862268 9.081655 4.070842 5.633877 8.060657 38 H 8.054091 10.286634 5.833980 3.487586 9.081653 39 H 6.598394 8.626178 4.888258 3.493140 7.434443 40 H 5.089150 7.160082 2.518052 5.648465 6.162264 41 H 4.207388 4.510713 4.934044 10.724498 4.581891 42 H 7.157963 6.259528 8.283498 14.934047 7.164471 43 H 6.741339 6.134132 7.447121 14.706840 7.016206 44 H 3.253880 3.964115 4.089459 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222773 3.736340 46 H 5.620921 6.929860 2.987802 9.629770 6.638845 47 H 6.624317 7.908856 3.466989 10.530743 7.727013 48 H 6.082193 6.931858 4.177763 11.319922 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201080 4.781602 4.814267 3.912139 4.671083 18 C 6.654102 4.379655 4.269154 3.668532 4.344413 19 C 10.347411 8.967274 8.931530 8.917521 9.256032 20 C 7.363526 5.360689 5.283152 4.931261 5.474573 21 C 8.356894 6.405049 6.528732 6.143631 6.764494 22 C 9.233420 7.485473 7.595821 7.341337 7.878814 23 C 9.229287 7.676554 7.630751 7.540171 7.927120 24 C 8.337920 6.830245 6.598503 6.595054 6.865487 25 C 7.362396 5.630370 5.342173 5.233173 5.556340 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098809 30 C 4.377426 4.391278 3.848008 4.420006 4.640085 31 C 3.687258 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568694 4.865851 5.897354 34 H 4.335530 2.645418 1.922151 2.490588 3.086364 35 H 4.918218 2.741258 2.168082 1.093867 2.154942 36 H 8.121796 5.739949 5.873588 4.948500 5.670582 37 H 8.604405 6.557638 6.819665 6.309631 7.042764 38 H 10.074200 8.348350 8.558690 8.273510 8.858486 39 H 8.582885 7.287340 6.940339 7.071508 7.207837 40 H 6.806442 5.139055 4.622434 4.606706 4.783147 41 H 3.970070 3.816286 2.721735 3.860952 3.815910 42 H 5.524752 6.125767 5.433381 6.173121 6.063913 43 H 5.035323 5.072337 4.697070 5.094412 5.353369 44 H 2.733556 1.091619 2.187425 2.819841 4.228802 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908387 11.874837 8.755638 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867106 8.209154 7.960239 12.736001 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764080 32 H 6.734754 7.891969 7.002993 8.833013 7.088804 33 H 5.726393 7.627615 7.211636 11.267995 8.068058 34 H 2.449424 4.198629 3.183606 7.107943 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776347 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766986 8.659815 13.627681 9.867904 44 H 3.387563 5.143032 5.010754 9.886220 6.130935 45 H 2.546515 3.913571 3.528528 8.130971 4.476563 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422114 5.575195 48 H 3.434141 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080051 9.037084 7.928970 6.716752 27 C 8.706956 9.616774 9.374743 8.153601 7.066753 28 C 10.089818 11.000324 10.734774 9.492229 8.429253 29 C 10.846844 11.857047 11.718213 10.530603 9.386337 30 C 10.325542 11.435317 11.459011 10.365923 9.133221 31 C 8.970775 10.103978 10.188216 9.146910 7.882889 32 H 7.861694 8.307908 8.037736 7.274532 6.769161 33 H 9.091116 10.051061 10.100851 9.189824 8.135187 34 H 5.119828 6.011386 5.855896 4.737727 3.548382 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410335 6.424789 42 H 11.924520 12.923858 12.756459 11.548450 10.425887 43 H 11.052978 12.214996 12.322072 11.275176 10.009877 44 H 7.096879 8.254971 8.566858 7.787644 6.550965 45 H 5.418803 6.521239 6.821033 6.100088 4.907615 46 H 6.437412 7.422769 7.300724 6.143309 4.914379 47 H 6.772023 7.925768 8.079174 7.113922 5.803922 48 H 7.827755 8.929298 8.928945 7.816099 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647203 5.636821 6.471286 7.242289 7.251121 33 H 3.123095 3.608465 4.018139 4.037119 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338195 9.148774 10.518084 11.161020 10.515373 38 H 10.058905 10.640921 12.026484 12.853665 12.385892 39 H 8.153794 8.194033 9.479210 10.610464 10.587423 40 H 5.895907 6.129888 7.470269 8.476691 8.315515 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320655 3.653167 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504165 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956615 4.914220 0.000000 35 H 2.824333 7.117138 4.793910 3.491830 0.000000 36 H 7.844007 8.692566 8.555328 5.240098 5.202169 37 H 9.137879 8.320809 9.275960 5.648730 6.813213 38 H 11.038849 9.063669 10.896943 7.035372 8.940037 39 H 9.445033 7.327747 9.457043 5.023223 8.080632 40 H 7.124017 6.406626 7.537713 2.760452 5.623169 41 H 3.368442 5.282102 4.153944 3.166231 4.518356 42 H 3.389593 8.028352 4.804114 6.929047 6.056313 43 H 2.135144 8.044044 4.123780 6.554277 4.566896 44 H 2.794773 5.150979 2.700697 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019465 46 H 4.247882 7.381621 6.215931 2.660789 3.061638 47 H 4.429020 8.571897 6.826815 3.898464 2.516649 48 H 3.068104 7.874337 5.718264 3.755441 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348748 5.443076 42 H 11.085499 12.244318 13.925668 11.587163 9.496207 43 H 9.711952 11.159205 13.134138 11.549261 9.234239 44 H 6.034598 7.108924 9.064596 8.301774 6.104162 45 H 4.819507 5.519780 7.341653 6.672068 4.591735 46 H 5.809217 6.874060 8.448862 6.369919 4.033748 47 H 5.372331 6.959529 8.856127 7.532502 5.145969 48 H 6.701108 8.107867 9.919503 8.081783 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551160 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153679005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2353 1317. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000118 -0.000001008 -0.000000749 2 9 -0.000000030 -0.000000162 -0.000000124 3 9 0.000000915 0.000001370 0.000000546 4 8 0.000000222 0.000000344 0.000000124 5 7 -0.000000578 0.000000264 0.000000559 6 7 -0.000000705 0.000000296 0.000000728 7 7 -0.000000824 0.000000714 0.000001162 8 7 0.000000067 -0.000000370 -0.000000378 9 7 -0.000000242 -0.000000198 0.000000037 10 6 -0.000000808 0.000000699 0.000001019 11 6 -0.000000698 0.000000473 0.000000825 12 6 -0.000000379 -0.000000047 0.000000208 13 6 0.000000085 0.000000132 0.000000027 14 6 0.000000267 -0.000000248 -0.000000374 15 6 0.000000754 -0.000000104 -0.000000560 16 6 0.000000102 -0.000000496 -0.000000477 17 6 -0.000000236 -0.000001011 -0.000000708 18 6 -0.000000119 -0.000000660 -0.000000453 19 6 -0.000000383 -0.000000168 -0.000000197 20 6 -0.000000138 -0.000000564 -0.000000351 21 6 -0.000000397 -0.000000827 -0.000000406 22 6 -0.000000329 -0.000000781 -0.000000359 23 6 -0.000000166 -0.000000389 -0.000000113 24 6 0.000000033 -0.000000092 -0.000000014 25 6 0.000000128 -0.000000219 -0.000000199 26 6 0.000000292 0.000000365 0.000000122 27 6 0.000000513 0.000000759 0.000000297 28 6 0.000000656 0.000001000 0.000000387 29 6 0.000000617 0.000000844 0.000000308 30 6 0.000000373 0.000000447 0.000000140 31 6 0.000000217 0.000000219 0.000000040 32 1 -0.000000958 0.000000782 0.000001262 33 1 -0.000000588 0.000000446 0.000000759 34 1 0.000000161 0.000000158 0.000000048 35 1 0.000000159 -0.000000427 -0.000000448 36 1 -0.000000339 -0.000001309 -0.000000847 37 1 -0.000000594 -0.000001107 -0.000000552 38 1 -0.000000645 -0.000000937 -0.000000398 39 1 0.000000209 0.000000209 0.000000019 40 1 0.000000279 0.000000032 -0.000000169 41 1 0.000000581 0.000000879 0.000000356 42 1 0.000000738 0.000001035 0.000000389 43 1 0.000000303 0.000000321 0.000000074 44 1 -0.000000497 -0.000000226 0.000000143 45 1 -0.000000541 -0.000000245 0.000000142 46 1 0.000000871 0.000000089 -0.000000482 47 1 0.000000874 -0.000000344 -0.000000842 48 1 0.000000897 0.000000063 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000545 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 0.000000023 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= 4.09D-12 DEPred=-1.83D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 Eigenvalues --- 0.00231 0.00245 0.00314 0.00372 0.00778 Eigenvalues --- 0.00930 0.01000 0.01384 0.01518 0.01659 Eigenvalues --- 0.01805 0.01889 0.02031 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02301 0.02391 Eigenvalues --- 0.02446 0.02504 0.02629 0.03171 0.04458 Eigenvalues --- 0.04757 0.04873 0.05156 0.05423 0.05570 Eigenvalues --- 0.05622 0.06049 0.06524 0.06886 0.07241 Eigenvalues --- 0.07965 0.08340 0.08964 0.09630 0.12709 Eigenvalues --- 0.14929 0.15286 0.15869 0.15932 0.15965 Eigenvalues --- 0.15984 0.16001 0.16007 0.16008 0.16013 Eigenvalues --- 0.16022 0.16114 0.16122 0.16867 0.18684 Eigenvalues --- 0.19426 0.19753 0.21319 0.21898 0.21973 Eigenvalues --- 0.22228 0.22914 0.22992 0.23646 0.23735 Eigenvalues --- 0.23967 0.24451 0.24620 0.24900 0.24967 Eigenvalues --- 0.25046 0.25151 0.25467 0.25869 0.26772 Eigenvalues --- 0.28246 0.29298 0.30481 0.30638 0.31703 Eigenvalues --- 0.33212 0.33959 0.34113 0.34463 0.34535 Eigenvalues --- 0.34609 0.34719 0.34812 0.35238 0.35340 Eigenvalues --- 0.35420 0.35475 0.35496 0.35505 0.35572 Eigenvalues --- 0.35786 0.35971 0.36193 0.36383 0.36962 Eigenvalues --- 0.39203 0.39862 0.41445 0.42424 0.42601 Eigenvalues --- 0.43127 0.44432 0.45357 0.45632 0.46821 Eigenvalues --- 0.47011 0.47208 0.47535 0.47896 0.48168 Eigenvalues --- 0.48250 0.49127 0.50108 0.50842 0.51549 Eigenvalues --- 0.52866 0.53904 0.54601 0.56348 0.59505 Eigenvalues --- 0.63950 0.67595 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.04899118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31302355D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-6.371749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367692 9.393052 -0.053796 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115166 11.191256 5.098502 6 7 0 2.098573 10.919094 5.979701 7 7 0 2.727743 12.578500 4.577374 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758844 4.215545 11.981486 10 6 0 3.039442 11.775702 5.626264 11 6 0 1.508592 12.177258 4.271053 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335511 4.372090 15 6 0 -1.352993 7.109446 3.452107 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182033 7.279772 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977917 4.697871 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373160 10.060944 22 6 0 0.817164 5.799532 10.912016 23 6 0 2.015256 5.289615 10.393450 24 6 0 2.267997 5.364646 9.017973 25 6 0 1.329337 5.937592 8.174888 26 6 0 0.057232 9.651102 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740937 0.652594 29 6 0 0.310027 10.521392 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984007 11.826399 6.150779 33 1 0 0.881810 12.566894 3.480853 34 1 0 0.929526 8.011448 5.323502 35 1 0 -2.212378 8.964070 4.134455 36 1 0 -2.732087 7.071792 8.952312 37 1 0 -1.024508 6.785547 10.479750 38 1 0 0.627235 5.750559 11.978825 39 1 0 3.196415 4.971427 8.617808 40 1 0 1.520072 5.990562 7.108872 41 1 0 1.954796 8.699942 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937601 11.088647 4.821836 45 1 0 -0.264826 10.108357 6.138166 46 1 0 -0.464702 6.500484 3.634452 47 1 0 -2.240773 6.497981 3.633344 48 1 0 -1.355296 7.415905 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431358 3.904225 5.598977 2.832832 0.000000 6 N 5.897993 5.201970 6.229311 3.087740 1.348211 7 N 7.617656 5.368575 5.632446 4.462127 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030894 10.150126 10 C 7.183258 5.873622 6.196076 4.046334 2.079170 11 C 6.594921 4.059608 5.214803 3.773713 1.345978 12 C 4.082266 3.014365 5.819783 2.420189 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809502 5.599081 2.948700 5.046147 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904088 18 C 2.541439 6.340808 8.784344 4.085921 5.319628 19 C 8.185959 11.573505 12.272713 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716321 10.843322 6.088776 7.024694 22 C 6.071533 9.943515 11.643306 6.976332 7.934510 23 C 6.761467 10.213689 11.229753 6.781304 7.979724 24 C 6.292357 9.306085 9.926480 5.622821 7.116225 25 C 4.977433 7.985139 8.984967 4.484021 6.091880 26 C 5.256062 2.374137 3.622685 2.353698 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791649 4.725791 31 C 5.591022 1.354064 4.064782 3.681009 3.695381 32 H 7.961160 6.948728 6.857872 4.775332 3.121048 33 H 6.793457 3.460628 4.977435 4.253127 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193160 35 H 2.838203 2.280771 6.221134 3.353831 4.118531 36 H 2.449562 7.230837 10.606883 6.051084 6.828118 37 H 4.422073 8.723760 11.369332 6.589985 7.276421 38 H 6.770050 10.806060 12.691766 7.998579 8.785107 39 H 7.118073 9.748729 9.769047 5.809890 7.443346 40 H 4.919143 7.364795 7.974912 3.631105 5.590417 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127524 43 H 7.349189 2.553719 4.506500 5.761039 5.458653 44 H 4.156924 2.309378 6.129583 3.357636 2.073868 45 H 3.483349 3.833427 6.766255 2.730058 2.039105 46 H 4.209360 4.649953 5.476549 2.608507 5.161664 47 H 3.466514 4.391132 6.573765 3.933045 5.952802 48 H 4.608321 3.474443 4.879195 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401540 0.000000 9 N 9.149618 11.217089 7.629067 0.000000 10 C 1.320578 1.357134 5.698283 9.902644 0.000000 11 C 2.202392 1.319530 5.646981 11.309434 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299052 4.401205 2.971501 10.015629 4.285085 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728478 6.915865 3.170395 10.356441 6.767155 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986430 8.013299 2.305159 7.757095 7.302857 18 C 5.199798 7.333553 1.377326 6.859996 6.501430 19 C 8.212917 10.341315 6.483990 1.162038 9.051977 20 C 5.586516 7.825191 2.460863 5.391117 6.800059 21 C 6.496893 8.754492 3.730214 4.829993 7.667251 22 C 7.223549 9.472720 4.874596 3.508028 8.282047 23 C 7.153961 9.352124 5.086559 2.591445 8.114452 24 C 6.333380 8.483513 4.247803 3.510765 7.293864 25 C 5.497812 7.681101 2.867050 4.833027 6.595715 26 C 4.046120 4.374284 4.428894 11.355116 4.672005 27 C 4.424962 4.466750 5.189293 11.529599 4.794654 28 C 5.516525 5.054138 6.538651 12.845463 5.653708 29 C 6.208645 5.531383 7.209827 13.931133 6.335997 30 C 5.945518 5.452611 6.688143 13.797032 6.243169 31 C 4.932878 4.895904 5.361837 12.574546 5.461986 32 H 2.099364 2.149293 6.311794 9.590253 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201824 4.964702 1.937983 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944400 6.141041 36 H 6.853717 8.903576 3.348550 7.711435 8.154747 37 H 6.862237 9.081616 4.070837 5.633878 8.060624 38 H 8.054073 10.286613 5.833977 3.487586 9.081636 39 H 6.598456 8.626258 4.888261 3.493138 7.434523 40 H 5.089216 7.160160 2.518057 5.648465 6.162342 41 H 4.207367 4.510720 4.934046 10.724502 4.581878 42 H 7.157943 6.259516 8.283499 14.934050 7.164449 43 H 6.741326 6.134116 7.447121 14.706842 7.016189 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503610 4.182481 2.757609 9.222773 3.736344 46 H 5.620915 6.929869 2.987795 9.629759 6.638845 47 H 6.624315 7.908859 3.466986 10.530736 7.727013 48 H 6.082184 6.931859 4.177759 11.319914 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201069 4.781590 4.814262 3.912139 4.671087 18 C 6.654102 4.379649 4.269153 3.668531 4.344412 19 C 10.347433 8.967277 8.931532 8.917520 9.256025 20 C 7.363534 5.360686 5.283152 4.931260 5.474570 21 C 8.356877 6.405029 6.528721 6.143628 6.764495 22 C 9.233410 7.485458 7.595813 7.341334 7.878814 23 C 9.229305 7.676556 7.630753 7.540171 7.927114 24 C 8.337964 6.830263 6.598514 6.595056 6.865476 25 C 7.362438 5.630389 5.342186 5.233175 5.556329 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698468 3.578583 2.531648 3.620543 3.664090 28 C 4.368067 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687253 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212200 6.617679 7.616827 33 H 1.081244 2.861084 3.568705 4.865854 5.897365 34 H 4.335545 2.645419 1.922152 2.490589 3.086361 35 H 4.918216 2.741261 2.168083 1.093867 2.154941 36 H 8.121781 5.739936 5.873583 4.948500 5.670589 37 H 8.604363 6.557602 6.819645 6.309624 7.042768 38 H 10.074175 8.348325 8.558676 8.273506 8.858487 39 H 8.582951 7.287370 6.940359 7.071511 7.207823 40 H 6.806509 5.139093 4.622459 4.606710 4.783130 41 H 3.970085 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072337 4.697069 5.094412 5.353373 44 H 2.733550 1.091619 2.187424 2.819838 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043585 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606918 11.493038 7.764079 32 H 6.734761 7.891975 7.003007 8.833052 7.088827 33 H 5.726391 7.627598 7.211633 11.268014 8.068062 34 H 2.449425 4.198629 3.183607 7.107946 3.791405 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775244 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143014 5.010744 9.886220 6.130929 45 H 2.546514 3.913559 3.528522 8.130971 4.476559 46 H 2.764270 4.797624 4.187031 8.566511 5.081471 47 H 2.690368 4.481641 4.391714 9.422108 5.575194 48 H 3.434141 5.704553 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080044 9.037086 7.928981 6.716764 27 C 8.706948 9.616768 9.374746 8.153614 7.066766 28 C 10.089810 11.000317 10.734777 9.492241 8.429266 29 C 10.846835 11.857040 11.718216 10.530615 9.386349 30 C 10.325532 11.435309 11.459013 10.365934 9.133232 31 C 8.970765 10.103970 10.188217 9.146921 7.882900 32 H 7.861691 8.307912 8.037772 7.274596 6.769220 33 H 9.091096 10.051048 10.100866 9.189864 8.135225 34 H 5.119820 6.011380 5.855899 4.737740 3.548397 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683345 7.410349 6.424804 42 H 11.924511 12.923851 12.756462 11.548462 10.425899 43 H 11.052968 12.214988 12.322073 11.275186 10.009887 44 H 7.096855 8.254953 8.566856 7.787658 6.550980 45 H 5.418780 6.521221 6.821032 6.100104 4.907633 46 H 6.437411 7.422766 7.300715 6.143294 4.914364 47 H 6.772032 7.925773 8.079168 7.113908 5.803907 48 H 7.827755 8.929296 8.928938 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636800 6.471259 7.242263 7.251100 33 H 3.123110 3.608492 4.018165 4.037136 3.598057 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338176 9.148756 10.518067 11.161002 10.515354 38 H 10.058892 10.640909 12.026472 12.853652 12.385879 39 H 8.153814 8.194055 9.479232 10.610484 10.587442 40 H 5.895931 6.129913 7.470292 8.476712 8.315535 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956621 4.914237 0.000000 35 H 2.824333 7.117140 4.793906 3.491831 0.000000 36 H 7.844002 8.692571 8.555306 5.240098 5.202169 37 H 9.137859 8.320781 9.275915 5.648714 6.813206 38 H 11.038835 9.063657 10.896916 7.035362 8.940034 39 H 9.445052 7.327836 9.457105 5.023242 8.080637 40 H 7.124038 6.406709 7.537775 2.760483 5.623175 41 H 3.368442 5.282082 4.153975 3.166231 4.518356 42 H 3.389593 8.028324 4.804130 6.929047 6.056312 43 H 2.135144 8.044024 4.123776 6.554277 4.566894 44 H 2.794775 5.150980 2.700686 3.634143 2.571259 45 H 4.099360 4.583057 3.797432 2.546995 3.019472 46 H 4.247888 7.381618 6.215949 2.660784 3.061639 47 H 4.429021 8.571896 6.826821 3.898463 2.516648 48 H 3.068109 7.874327 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814385 10.102518 7.348772 5.443104 42 H 11.085497 12.244300 13.925656 11.587183 9.496228 43 H 9.711947 11.159185 13.134124 11.549279 9.234257 44 H 6.034579 7.108883 9.064568 8.301800 6.104193 45 H 4.819494 5.519741 7.341626 6.672096 4.591771 46 H 5.809222 6.874063 8.448862 6.369900 4.033725 47 H 5.372343 6.959545 8.856137 7.532480 5.145942 48 H 6.701114 8.107870 9.919503 8.081769 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762852 4.396053 47 H 4.894155 6.877869 5.989447 4.917823 4.818020 48 H 3.550420 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152945581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1108 585. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000007 -0.000000969 -0.000000751 2 9 -0.000000020 -0.000000155 -0.000000095 3 9 0.000000828 0.000001391 0.000000602 4 8 0.000000197 0.000000448 0.000000103 5 7 -0.000000444 0.000000248 0.000000644 6 7 -0.000000818 0.000000314 0.000000767 7 7 -0.000000929 0.000000726 0.000001022 8 7 0.000000208 -0.000000396 -0.000000220 9 7 -0.000000224 -0.000000204 0.000000070 10 6 -0.000000855 0.000000641 0.000001093 11 6 -0.000000558 0.000000569 0.000000720 12 6 -0.000000450 0.000000098 0.000000250 13 6 0.000000193 -0.000000124 0.000000012 14 6 0.000000277 -0.000000243 -0.000000373 15 6 0.000000713 -0.000000089 -0.000000605 16 6 -0.000000192 -0.000000467 -0.000000504 17 6 -0.000000188 -0.000001108 -0.000000707 18 6 -0.000000067 -0.000000630 -0.000000472 19 6 -0.000000269 -0.000000243 -0.000000115 20 6 -0.000000129 -0.000000541 -0.000000482 21 6 -0.000000408 -0.000000864 -0.000000373 22 6 -0.000000569 -0.000000679 -0.000000293 23 6 -0.000000121 -0.000000399 -0.000000199 24 6 0.000000084 -0.000000087 -0.000000129 25 6 0.000000035 -0.000000121 -0.000000194 26 6 0.000000226 0.000000388 0.000000109 27 6 0.000000511 0.000000770 0.000000272 28 6 0.000000790 0.000000964 0.000000275 29 6 0.000000572 0.000000848 0.000000371 30 6 0.000000371 0.000000465 0.000000121 31 6 0.000000225 0.000000171 0.000000017 32 1 -0.000000945 0.000000786 0.000001273 33 1 -0.000000564 0.000000414 0.000000796 34 1 0.000000115 0.000000148 0.000000081 35 1 0.000000203 -0.000000404 -0.000000438 36 1 -0.000000402 -0.000001287 -0.000000870 37 1 -0.000000590 -0.000001150 -0.000000536 38 1 -0.000000654 -0.000000957 -0.000000367 39 1 0.000000244 0.000000215 0.000000004 40 1 0.000000322 0.000000010 -0.000000138 41 1 0.000000566 0.000000870 0.000000374 42 1 0.000000738 0.000001039 0.000000381 43 1 0.000000315 0.000000321 0.000000062 44 1 -0.000000503 -0.000000231 0.000000198 45 1 -0.000000501 -0.000000295 0.000000084 46 1 0.000000888 0.000000086 -0.000000467 47 1 0.000000890 -0.000000348 -0.000000848 48 1 0.000000884 0.000000061 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 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 19 106 DE= -4.55D-13 DEPred=-6.37D-12 R= 7.14D-02 Trust test= 7.14D-02 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 Eigenvalues --- 0.00231 0.00264 0.00312 0.00371 0.00776 Eigenvalues --- 0.00927 0.01002 0.01376 0.01532 0.01659 Eigenvalues --- 0.01805 0.01890 0.02039 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02301 0.02397 Eigenvalues --- 0.02437 0.02500 0.02629 0.03161 0.04436 Eigenvalues --- 0.04750 0.04871 0.05166 0.05436 0.05571 Eigenvalues --- 0.05620 0.06066 0.06528 0.06881 0.07339 Eigenvalues --- 0.08019 0.08347 0.08960 0.09630 0.12720 Eigenvalues --- 0.14971 0.15314 0.15861 0.15933 0.15960 Eigenvalues --- 0.15988 0.16001 0.16007 0.16009 0.16014 Eigenvalues --- 0.16020 0.16113 0.16123 0.16872 0.18767 Eigenvalues --- 0.19423 0.19837 0.21278 0.21784 0.21941 Eigenvalues --- 0.22239 0.22932 0.22978 0.23629 0.23739 Eigenvalues --- 0.23964 0.24449 0.24630 0.24910 0.24963 Eigenvalues --- 0.25050 0.25146 0.25472 0.25877 0.26714 Eigenvalues --- 0.28227 0.29311 0.30411 0.30686 0.31858 Eigenvalues --- 0.33257 0.33890 0.33951 0.34466 0.34533 Eigenvalues --- 0.34598 0.34715 0.34809 0.35251 0.35339 Eigenvalues --- 0.35420 0.35475 0.35492 0.35505 0.35575 Eigenvalues --- 0.35791 0.35971 0.36198 0.36284 0.36883 Eigenvalues --- 0.39191 0.39848 0.41418 0.42389 0.42583 Eigenvalues --- 0.43074 0.44445 0.45217 0.45627 0.46833 Eigenvalues --- 0.47008 0.47200 0.47613 0.47975 0.48198 Eigenvalues --- 0.48294 0.49105 0.50226 0.51197 0.51484 Eigenvalues --- 0.52882 0.53880 0.54577 0.56340 0.59492 Eigenvalues --- 0.63968 0.67246 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.88478935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31215344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04510 D14 -1.58239 -0.00000 0.00000 -0.00002 -0.00002 -1.58241 D15 2.55481 -0.00000 0.00000 -0.00002 -0.00002 2.55479 D16 0.51290 -0.00000 0.00000 -0.00002 -0.00002 0.51288 D17 1.51315 -0.00000 0.00000 -0.00002 -0.00002 1.51313 D18 -0.63284 -0.00000 0.00000 -0.00002 -0.00002 -0.63285 D19 -2.67474 -0.00000 0.00000 -0.00002 -0.00002 -2.67476 D20 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D25 3.13715 -0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 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0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.451796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973200 6.686265 2 9 0 -2.017048 10.803562 2.800269 3 9 0 2.367678 9.393036 -0.053805 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115177 11.191252 5.098503 6 7 0 2.098569 10.919096 5.979719 7 7 0 2.727773 12.578474 4.577374 8 7 0 -0.485001 7.382062 6.489161 9 7 0 3.758853 4.215563 11.981488 10 6 0 3.039450 11.775690 5.626283 11 6 0 1.508622 12.177238 4.271043 12 6 0 -0.112511 10.433357 5.107232 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349256 8.335520 4.372093 15 6 0 -1.353006 7.109456 3.452107 16 6 0 -1.469538 7.890086 5.802524 17 6 0 -2.182038 7.279759 8.045876 18 6 0 -0.861747 7.036276 7.768035 19 6 0 2.977924 4.697885 11.268854 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112225 6.373126 10.060940 22 6 0 0.817149 5.799502 10.912012 23 6 0 2.015261 5.289625 10.393450 24 6 0 2.268018 5.364691 9.017978 25 6 0 1.329355 5.937633 8.174893 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174570 9.305662 1.964303 28 6 0 1.282516 9.740927 0.652588 29 6 0 0.310019 10.521385 0.047563 30 6 0 -0.809294 10.873659 0.794002 31 6 0 -0.914876 10.437470 2.104076 32 1 0 3.984008 11.826387 6.150810 33 1 0 0.881855 12.566865 3.480827 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964083 4.134461 36 1 0 -2.732094 7.071773 8.952306 37 1 0 -1.024541 6.785480 10.479743 38 1 0 0.627207 5.750501 11.978817 39 1 0 3.196451 4.971503 8.617817 40 1 0 1.520104 5.990629 7.108881 41 1 0 1.954786 8.699933 2.408052 42 1 0 0.430098 10.843364 -0.980666 43 1 0 -1.602564 11.481863 0.373420 44 1 0 -0.937593 11.088658 4.821832 45 1 0 -0.264825 10.108364 6.138163 46 1 0 -0.464716 6.500491 3.634447 47 1 0 -2.240786 6.497993 3.633349 48 1 0 -1.355315 7.415916 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787498 0.000000 5 N 5.431373 3.904230 5.598983 2.832827 0.000000 6 N 5.897996 5.201976 6.229341 3.087749 1.348210 7 N 7.617671 5.368588 5.632451 4.462113 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359407 9 N 9.344968 12.690845 13.175351 9.030892 10.150111 10 C 7.183265 5.873632 6.196104 4.046334 2.079170 11 C 6.594941 4.059619 5.214792 3.773695 1.345978 12 C 4.082281 3.014364 5.819785 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714098 3.809497 5.599076 2.948704 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251364 17 C 1.713962 6.321456 9.527365 4.987030 5.904101 18 C 2.541438 6.340810 8.784344 4.085920 5.319630 19 C 8.185959 11.573503 12.272711 7.996027 9.149146 20 C 3.980823 7.627109 9.487870 4.765582 6.028469 21 C 4.697830 8.716333 10.843332 6.088786 7.024716 22 C 6.071532 9.943524 11.643314 6.976340 7.934524 23 C 6.761467 10.213688 11.229751 6.781302 7.979713 24 C 6.292359 9.306074 9.926467 5.622806 7.116189 25 C 4.977434 7.985128 8.984954 4.484004 6.091844 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417412 3.623392 2.346040 2.642862 3.658166 28 C 7.585882 4.077848 1.340744 4.028137 4.679487 29 C 7.827604 3.615557 2.348916 4.940200 5.158390 30 C 6.911248 2.342795 3.606130 4.791650 4.725799 31 C 5.591028 1.354064 4.064782 3.681010 3.695388 32 H 7.961162 6.948738 6.857912 4.775336 3.121048 33 H 6.793484 3.460641 4.977397 4.253101 2.136264 34 H 4.123365 4.779631 5.735199 0.975461 3.193154 35 H 2.838204 2.280769 6.221134 3.353831 4.118529 36 H 2.449561 7.230844 10.606883 6.051087 6.828133 37 H 4.422071 8.723782 11.369350 6.590005 7.276466 38 H 6.770048 10.806075 12.691780 7.998593 8.785136 39 H 7.118074 9.748710 9.769025 5.809866 7.443289 40 H 4.919146 7.364775 7.974887 3.631071 5.590354 41 H 6.557861 4.511602 2.590678 2.242622 3.761667 42 H 8.861470 4.503951 2.591667 5.984008 6.127532 43 H 7.349194 2.553720 4.506499 5.761040 5.458661 44 H 4.156947 2.309377 6.129583 3.357636 2.073869 45 H 3.483364 3.833422 6.766257 2.730058 2.039104 46 H 4.209352 4.649947 5.476539 2.608510 5.161662 47 H 3.466498 4.391129 6.573760 3.933047 5.952801 48 H 4.608312 3.474436 4.879193 3.346276 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409645 6.401526 0.000000 9 N 9.149597 11.217054 7.629068 0.000000 10 C 1.320579 1.357134 5.698270 9.902611 0.000000 11 C 2.202393 1.319529 5.646972 11.309411 2.083590 12 C 2.426118 3.598539 3.370293 10.045090 3.464986 13 C 3.299059 4.401202 2.971500 10.015627 4.285089 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728485 6.915862 3.170400 10.356450 6.767159 16 C 4.683768 6.410881 1.303407 8.889195 5.954825 17 C 5.986432 8.013309 2.305159 7.757095 7.302859 18 C 5.199792 7.333548 1.377326 6.859996 6.501422 19 C 8.212897 10.341284 6.483990 1.162038 9.051945 20 C 5.586505 7.825178 2.460863 5.391117 6.800044 21 C 6.496908 8.754509 3.730217 4.829992 7.667264 22 C 7.223558 9.472728 4.874598 3.508028 8.282051 23 C 7.153943 9.352097 5.086559 2.591445 8.114424 24 C 6.333336 8.483454 4.247802 3.510765 7.293806 25 C 5.497767 7.681046 2.867047 4.833027 6.595661 26 C 4.046136 4.374288 4.428893 11.355114 4.672019 27 C 4.424986 4.466752 5.189292 11.529597 4.794674 28 C 5.516552 5.054145 6.538650 12.845461 5.653734 29 C 6.208668 5.531396 7.209826 13.931131 6.336023 30 C 5.945535 5.452627 6.688142 13.797030 6.243190 31 C 4.932892 4.895916 5.361836 12.574544 5.462002 32 H 2.099364 2.149293 6.311779 9.590211 1.081614 33 H 3.231099 2.147082 6.148215 12.258981 3.143907 34 H 3.201826 4.964687 1.937979 8.169617 4.325849 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853720 8.903591 3.348551 7.711438 8.154752 37 H 6.862274 9.081662 4.070842 5.633877 8.060663 38 H 8.054095 10.286639 5.833980 3.487585 9.081658 39 H 6.598391 8.626172 4.888257 3.493140 7.434439 40 H 5.089146 7.160076 2.518052 5.648465 6.162259 41 H 4.207394 4.510715 4.934044 10.724500 4.581897 42 H 7.157967 6.259531 8.283497 14.934048 7.164476 43 H 6.741341 6.134134 7.447120 14.706840 7.016209 44 H 3.253879 3.964116 4.089459 10.979832 4.115339 45 H 2.503601 4.182481 2.757607 9.222772 3.736339 46 H 5.620924 6.929860 2.987803 9.629772 6.638848 47 H 6.624319 7.908857 3.466990 10.530744 7.727015 48 H 6.082196 6.931859 4.177765 11.319924 6.979247 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965330 2.519974 1.503001 2.479399 17 C 7.201085 4.781605 4.814268 3.912139 4.671081 18 C 6.654104 4.379657 4.269155 3.668531 4.344413 19 C 10.347411 8.967275 8.931530 8.917521 9.256033 20 C 7.363528 5.360690 5.283152 4.931261 5.474574 21 C 8.356899 6.405053 6.528734 6.143632 6.764495 22 C 9.233424 7.485476 7.595822 7.341337 7.878815 23 C 9.229288 7.676555 7.630751 7.540172 7.927121 24 C 8.337918 6.830244 6.598502 6.595054 6.865489 25 C 7.362394 5.630369 5.342172 5.233173 5.556342 26 C 3.298432 2.513576 1.523527 2.534454 2.996349 27 C 3.698457 3.578585 2.531648 3.620542 3.664086 28 C 4.368060 4.719047 3.806486 4.768240 4.659177 29 C 4.692151 5.078044 4.349579 5.121793 5.098807 30 C 4.377426 4.391278 3.848008 4.420005 4.640083 31 C 3.687259 3.108497 2.562035 3.122625 3.617296 32 H 3.127963 4.450961 5.212207 6.617680 7.616834 33 H 1.081243 2.861086 3.568692 4.865850 5.897351 34 H 4.335529 2.645418 1.922151 2.490588 3.086365 35 H 4.918218 2.741258 2.168082 1.093866 2.154942 36 H 8.121802 5.739953 5.873589 4.948500 5.670581 37 H 8.604413 6.557643 6.819667 6.309631 7.042763 38 H 10.074206 8.348354 8.558691 8.273510 8.858486 39 H 8.582879 7.287337 6.940337 7.071508 7.207840 40 H 6.806437 5.139053 4.622432 4.606706 4.783150 41 H 3.970068 3.816287 2.721735 3.860952 3.815909 42 H 5.524751 6.125767 5.433381 6.173120 6.063911 43 H 5.035324 5.072336 4.697070 5.094411 5.353367 44 H 2.733558 1.091619 2.187426 2.819841 4.228802 45 H 3.303255 1.091623 2.176917 2.727264 4.170430 46 H 6.043572 4.214330 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511527 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754902 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527672 7.908388 11.874838 8.755639 29 C 6.573441 8.982844 8.551299 12.920845 9.549411 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847030 6.606919 11.493036 7.764080 32 H 6.734755 7.891972 7.002994 8.833013 7.088805 33 H 5.726394 7.627621 7.211638 11.267995 8.068059 34 H 2.449424 4.198630 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826443 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776349 6.912613 42 H 7.638202 10.049925 9.628217 13.939479 10.620298 43 H 6.511047 8.766986 8.659815 13.627681 9.867904 44 H 3.387564 5.143035 5.010755 9.886220 6.130936 45 H 2.546516 3.913576 3.528530 8.130970 4.476564 46 H 2.764271 4.797619 4.187034 8.566523 5.081477 47 H 2.690365 4.481629 4.391711 9.422115 5.575194 48 H 3.434141 5.704548 5.400857 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037084 7.928969 6.716751 27 C 8.706959 9.616776 9.374744 8.153601 7.066753 28 C 10.089820 11.000326 10.734775 9.492229 8.429253 29 C 10.846845 11.857049 11.718214 10.530603 9.386337 30 C 10.325543 11.435318 11.459011 10.365923 9.133221 31 C 8.970776 10.103979 10.188216 9.146909 7.882888 32 H 7.861698 8.307911 8.037737 7.274530 6.769159 33 H 9.091121 10.051064 10.100851 9.189821 8.135184 34 H 5.119830 6.011387 5.855897 4.737727 3.548381 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056713 8.683342 7.410336 6.424789 42 H 11.924521 12.923859 12.756460 11.548450 10.425887 43 H 11.052979 12.214997 12.322072 11.275175 10.009876 44 H 7.096881 8.254973 8.566858 7.787643 6.550964 45 H 5.418806 6.521241 6.821033 6.100086 4.907613 46 H 6.437412 7.422769 7.300726 6.143312 4.914382 47 H 6.772022 7.925767 8.079174 7.113924 5.803924 48 H 7.827756 8.929299 8.928947 7.816101 6.534928 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647207 5.636828 6.471294 7.242296 7.251125 33 H 3.123091 3.608459 4.018133 4.037114 3.598049 34 H 3.194382 3.608220 4.993310 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295108 8.311707 9.598271 10.022411 9.203772 37 H 8.338197 9.148777 10.518087 11.161022 10.515375 38 H 10.058907 10.640924 12.026487 12.853667 12.385894 39 H 8.153793 8.194033 9.479210 10.610463 10.587422 40 H 5.895906 6.129887 7.470268 8.476689 8.315514 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035604 45 H 3.459160 4.487459 5.711463 6.131594 5.426065 46 H 3.320654 3.653166 4.737587 5.443669 5.226036 47 H 4.006113 4.725820 5.640498 5.962563 5.409022 48 H 2.663565 3.188116 3.927907 4.238664 3.852742 31 32 33 34 35 31 C 0.000000 32 H 6.504168 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956618 4.914217 0.000000 35 H 2.824332 7.117138 4.793909 3.491830 0.000000 36 H 7.844008 8.692570 8.555335 5.240099 5.202170 37 H 9.137880 8.320815 9.275968 5.648732 6.813213 38 H 11.038850 9.063673 10.896949 7.035374 8.940038 39 H 9.445032 7.327742 9.457037 5.023221 8.080632 40 H 7.124015 6.406621 7.537706 2.760449 5.623169 41 H 3.368442 5.282111 4.153937 3.166232 4.518355 42 H 3.389593 8.028360 4.804109 6.929048 6.056312 43 H 2.135144 8.044048 4.123778 6.554276 4.566894 44 H 2.794774 5.150978 2.700700 3.634143 2.571260 45 H 4.099358 4.583049 3.797439 2.546994 3.019465 46 H 4.247880 7.381625 6.215927 2.660790 3.061638 47 H 4.429018 8.571899 6.826812 3.898464 2.516650 48 H 3.068102 7.874341 5.718260 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814403 10.102532 7.348748 5.443075 42 H 11.085499 12.244320 13.925671 11.587162 9.496205 43 H 9.711952 11.159206 13.134140 11.549260 9.234237 44 H 6.034602 7.108928 9.064599 8.301771 6.104160 45 H 4.819513 5.519786 7.341657 6.672064 4.591731 46 H 5.809216 6.874059 8.448863 6.369923 4.033752 47 H 5.372328 6.959526 8.856125 7.532505 5.145972 48 H 6.701106 8.107867 9.919504 8.081786 5.695873 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966551 4.514994 0.000000 45 H 4.563341 7.190332 6.075221 1.773788 0.000000 46 H 3.492217 6.400040 6.061605 4.762853 4.396054 47 H 4.894152 6.877864 5.989443 4.917826 4.818018 48 H 3.550422 5.136692 4.551158 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152428597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2941 2776. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000228 -0.000001076 -0.000000688 2 9 0.000000007 -0.000000176 -0.000000192 3 9 0.000001027 0.000001334 0.000000470 4 8 0.000000524 0.000000335 -0.000000272 5 7 -0.000001028 0.000000632 0.000000196 6 7 -0.000000360 0.000000132 0.000001017 7 7 -0.000000982 0.000000597 0.000001189 8 7 -0.000000019 -0.000000348 -0.000000512 9 7 -0.000000303 -0.000000162 -0.000000035 10 6 -0.000000681 0.000000860 0.000000916 11 6 -0.000000542 0.000000359 0.000000948 12 6 -0.000000342 -0.000000455 0.000000015 13 6 -0.000000192 0.000000575 0.000000058 14 6 0.000000324 -0.000000329 -0.000000486 15 6 0.000000760 -0.000000143 -0.000000467 16 6 0.000000230 -0.000000452 -0.000000487 17 6 -0.000000193 -0.000000857 -0.000000910 18 6 -0.000000198 -0.000000822 -0.000000084 19 6 -0.000000052 -0.000000371 0.000000124 20 6 -0.000000144 -0.000000539 -0.000000334 21 6 -0.000000426 -0.000000789 -0.000000646 22 6 -0.000000297 -0.000000779 -0.000000361 23 6 -0.000000393 -0.000000278 -0.000000134 24 6 -0.000000012 -0.000000073 -0.000000183 25 6 0.000000073 -0.000000199 -0.000000156 26 6 0.000000394 0.000000246 0.000000168 27 6 0.000000569 0.000000732 0.000000325 28 6 0.000000426 0.000001103 0.000000514 29 6 0.000000733 0.000000781 0.000000241 30 6 0.000000369 0.000000431 0.000000182 31 6 0.000000050 0.000000406 0.000000041 32 1 -0.000000962 0.000000772 0.000001272 33 1 -0.000000593 0.000000448 0.000000823 34 1 0.000000077 0.000000017 0.000000396 35 1 0.000000118 -0.000000414 -0.000000425 36 1 -0.000000271 -0.000001310 -0.000000858 37 1 -0.000000571 -0.000001092 -0.000000543 38 1 -0.000000602 -0.000000940 -0.000000362 39 1 0.000000243 0.000000175 0.000000055 40 1 0.000000266 0.000000025 -0.000000195 41 1 0.000000602 0.000000874 0.000000360 42 1 0.000000734 0.000001027 0.000000414 43 1 0.000000298 0.000000313 0.000000093 44 1 -0.000000513 -0.000000183 0.000000087 45 1 -0.000000556 -0.000000218 0.000000267 46 1 0.000000880 0.000000094 -0.000000504 47 1 0.000000847 -0.000000349 -0.000000842 48 1 0.000000911 0.000000089 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000080 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 19 107 DE= 1.96D-11 DEPred=-9.45D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 Eigenvalues --- 0.00245 0.00271 0.00321 0.00378 0.00781 Eigenvalues --- 0.00923 0.00991 0.01393 0.01510 0.01662 Eigenvalues --- 0.01805 0.01889 0.02040 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02256 0.02264 0.02272 0.02303 0.02387 Eigenvalues --- 0.02449 0.02505 0.02629 0.03161 0.04475 Eigenvalues --- 0.04755 0.04935 0.05136 0.05436 0.05565 Eigenvalues --- 0.05618 0.06044 0.06520 0.06849 0.07206 Eigenvalues --- 0.07958 0.08369 0.08977 0.09629 0.12701 Eigenvalues --- 0.14863 0.15257 0.15862 0.15932 0.15957 Eigenvalues --- 0.15985 0.16001 0.16007 0.16010 0.16011 Eigenvalues --- 0.16024 0.16110 0.16125 0.16901 0.18687 Eigenvalues --- 0.19416 0.19722 0.21324 0.21855 0.21990 Eigenvalues --- 0.22263 0.22870 0.22975 0.23615 0.23732 Eigenvalues --- 0.23975 0.24501 0.24592 0.24896 0.24959 Eigenvalues --- 0.25051 0.25148 0.25468 0.25882 0.26790 Eigenvalues --- 0.28240 0.29306 0.30399 0.30645 0.31735 Eigenvalues --- 0.33219 0.33785 0.33960 0.34458 0.34524 Eigenvalues --- 0.34603 0.34724 0.34809 0.35200 0.35339 Eigenvalues --- 0.35420 0.35474 0.35492 0.35501 0.35573 Eigenvalues --- 0.35784 0.35971 0.36158 0.36238 0.36903 Eigenvalues --- 0.39288 0.39813 0.41463 0.42407 0.42619 Eigenvalues --- 0.43119 0.44472 0.45291 0.45625 0.46825 Eigenvalues --- 0.47009 0.47193 0.47500 0.47917 0.48170 Eigenvalues --- 0.48259 0.49126 0.50241 0.50990 0.51905 Eigenvalues --- 0.53060 0.53893 0.54564 0.56282 0.59434 Eigenvalues --- 0.63870 0.66957 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.44756769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44815184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84335 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91129 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.020757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973214 6.686266 2 9 0 -2.017049 10.803550 2.800267 3 9 0 2.367697 9.393061 -0.053794 4 8 0 1.083272 8.432204 4.456985 5 7 0 1.115161 11.191261 5.098500 6 7 0 2.098576 10.919099 5.979691 7 7 0 2.727724 12.578522 4.577373 8 7 0 -0.484999 7.382048 6.489156 9 7 0 3.758835 4.215530 11.981488 10 6 0 3.039436 11.775717 5.626256 11 6 0 1.508574 12.177273 4.271057 12 6 0 -0.112516 10.433349 5.107235 13 6 0 -0.056897 9.194239 4.173446 14 6 0 -1.349247 8.335507 4.372088 15 6 0 -1.352984 7.109441 3.452106 16 6 0 -1.469532 7.890077 5.802520 17 6 0 -2.182030 7.279776 8.045879 18 6 0 -0.861743 7.036276 7.768035 19 6 0 2.977910 4.697859 11.268854 20 6 0 0.125391 6.445010 8.681240 21 6 0 -0.112197 6.373184 10.060948 22 6 0 0.817173 5.799552 10.912020 23 6 0 2.015252 5.289607 10.393451 24 6 0 2.267982 5.364611 9.017970 25 6 0 1.329324 5.937561 8.174885 26 6 0 0.057235 9.651102 2.724520 27 6 0 1.174582 9.305673 1.964309 28 6 0 1.282530 9.740943 0.652596 29 6 0 0.310030 10.521394 0.047569 30 6 0 -0.809288 10.873659 0.794005 31 6 0 -0.914872 10.437467 2.104077 32 1 0 3.984003 11.826417 6.150765 33 1 0 0.881785 12.566910 3.480864 34 1 0 0.929531 8.011447 5.323502 35 1 0 -2.212374 8.964064 4.134451 36 1 0 -2.732083 7.071799 8.952314 37 1 0 -1.024485 6.785594 10.479755 38 1 0 0.627253 5.750600 11.978832 39 1 0 3.196389 4.971370 8.617803 40 1 0 1.520050 5.990512 7.108866 41 1 0 1.954801 8.699948 2.408059 42 1 0 0.430110 10.843377 -0.980659 43 1 0 -1.602561 11.481858 0.373422 44 1 0 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6.321444 9.527366 4.987028 5.904085 18 C 2.541438 6.340805 8.784346 4.085921 5.319630 19 C 8.185958 11.573506 12.272720 7.996034 9.149173 20 C 3.980823 7.627106 9.487874 4.765585 6.028479 21 C 4.697831 8.716312 10.843318 6.088769 7.024682 22 C 6.071533 9.943508 11.643303 6.976327 7.934503 23 C 6.761466 10.213689 11.229759 6.781307 7.979736 24 C 6.292356 9.306093 9.926493 5.622833 7.116255 25 C 4.977431 7.985146 8.984979 4.484034 6.091910 26 C 5.256059 2.374137 3.622685 2.353699 3.021106 27 C 6.417409 3.623392 2.346040 2.642861 3.658159 28 C 7.585879 4.077848 1.340745 4.028136 4.679477 29 C 7.827599 3.615557 2.348916 4.940199 5.158378 30 C 6.911239 2.342795 3.606130 4.791650 4.725786 31 C 5.591018 1.354064 4.064782 3.681009 3.695377 32 H 7.961161 6.948721 6.857859 4.775335 3.121048 33 H 6.793443 3.460619 4.977455 4.253141 2.136264 34 H 4.123365 4.779633 5.735198 0.975461 3.193165 35 H 2.838202 2.280769 6.221132 3.353831 4.118530 36 H 2.449563 7.230831 10.606884 6.051084 6.828114 37 H 4.422074 8.723742 11.369320 6.589971 7.276392 38 H 6.770050 10.806048 12.691759 7.998571 8.785090 39 H 7.118071 9.748743 9.769068 5.809909 7.443390 40 H 4.919140 7.364810 7.974933 3.631131 5.590465 41 H 6.557862 4.511603 2.590677 2.242621 3.761664 42 H 8.861466 4.503951 2.591667 5.984008 6.127520 43 H 7.349183 2.553719 4.506500 5.761040 5.458647 44 H 4.156911 2.309378 6.129585 3.357636 2.073867 45 H 3.483343 3.833428 6.766254 2.730057 2.039106 46 H 4.209364 4.649955 5.476553 2.608506 5.161666 47 H 3.466522 4.391131 6.573765 3.933044 5.952802 48 H 4.608326 3.474447 4.879194 3.346266 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409665 6.401550 0.000000 9 N 9.149638 11.217118 7.629067 0.000000 10 C 1.320579 1.357134 5.698295 9.902674 0.000000 11 C 2.202393 1.319529 5.646989 11.309455 2.083590 12 C 2.426120 3.598539 3.370295 10.045098 3.464986 13 C 3.299049 4.401209 2.971502 10.015632 4.285086 14 C 4.598567 5.887870 2.477496 10.048367 5.715638 15 C 5.728477 6.915869 3.170392 10.356436 6.767156 16 C 4.683776 6.410886 1.303407 8.889194 5.954835 17 C 5.986434 8.013297 2.305160 7.757093 7.302860 18 C 5.199806 7.333559 1.377326 6.859996 6.501440 19 C 8.212936 10.341342 6.483990 1.162038 9.052004 20 C 5.586528 7.825204 2.460862 5.391117 6.800075 21 C 6.496886 8.754483 3.730212 4.829993 7.667245 22 C 7.223547 9.472718 4.874594 3.508029 8.282047 23 C 7.153978 9.352147 5.086558 2.591445 8.114476 24 C 6.333417 8.483559 4.247805 3.510765 7.293911 25 C 5.497849 7.681144 2.867052 4.833027 6.595760 26 C 4.046113 4.374285 4.428895 11.355120 4.672000 27 C 4.424952 4.466754 5.189295 11.529605 4.794648 28 C 5.516514 5.054139 6.538653 12.845469 5.653700 29 C 6.208634 5.531379 7.209828 13.931138 6.335987 30 C 5.945509 5.452604 6.688143 13.797036 6.243159 31 C 4.932871 4.895898 5.361837 12.574549 5.461978 32 H 2.099364 2.149293 6.311807 9.590289 1.081614 33 H 3.231099 2.147082 6.148229 12.259021 3.143907 34 H 3.201826 4.964714 1.937985 8.169622 4.325863 35 H 5.080489 6.137187 3.321331 10.944401 6.141041 36 H 6.853720 8.903573 3.348550 7.711433 8.154750 37 H 6.862212 9.081585 4.070833 5.633879 8.060598 38 H 8.054059 10.286597 5.833975 3.487586 9.081623 39 H 6.598509 8.626325 4.888263 3.493138 7.434590 40 H 5.089274 7.160224 2.518061 5.648466 6.162408 41 H 4.207358 4.510728 4.934049 10.724509 4.581875 42 H 7.157931 6.259511 8.283500 14.934056 7.164437 43 H 6.741318 6.134106 7.447120 14.706845 7.016178 44 H 3.253885 3.964108 4.089454 10.979836 4.115340 45 H 2.503613 4.182481 2.757610 9.222776 3.736346 46 H 5.620914 6.929878 2.987790 9.629753 6.638848 47 H 6.624316 7.908863 3.466983 10.530731 7.727016 48 H 6.082179 6.931861 4.177756 11.319909 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370270 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877254 3.914917 2.558624 1.532847 0.000000 16 C 5.440087 2.965324 2.519972 1.503001 2.479399 17 C 7.201064 4.781584 4.814260 3.912140 4.671091 18 C 6.654105 4.379647 4.269152 3.668531 4.344412 19 C 10.347452 8.967281 8.931535 8.917520 9.256021 20 C 7.363542 5.360686 5.283152 4.931260 5.474568 21 C 8.356865 6.405015 6.528713 6.143625 6.764497 22 C 9.233404 7.485447 7.595807 7.341332 7.878814 23 C 9.229321 7.676559 7.630755 7.540170 7.927110 24 C 8.338000 6.830279 6.598524 6.595057 6.865469 25 C 7.362473 5.630407 5.342197 5.233177 5.556322 26 C 3.298440 2.513575 1.523527 2.534455 2.996354 27 C 3.698476 3.578583 2.531648 3.620543 3.664091 28 C 4.368073 4.719046 3.806486 4.768241 4.659183 29 C 4.692152 5.078043 4.349579 5.121794 5.098815 30 C 4.377418 4.391278 3.848008 4.420006 4.640091 31 C 3.687251 3.108496 2.562035 3.122625 3.617303 32 H 3.127963 4.450962 5.212200 6.617681 7.616827 33 H 1.081244 2.861084 3.568711 4.865856 5.897371 34 H 4.335555 2.645419 1.922152 2.490589 3.086359 35 H 4.918214 2.741262 2.168083 1.093866 2.154941 36 H 8.121774 5.739929 5.873581 4.948501 5.670592 37 H 8.604332 6.557574 6.819629 6.309619 7.042772 38 H 10.074157 8.348307 8.558666 8.273502 8.858490 39 H 8.583005 7.287397 6.940375 7.071515 7.207813 40 H 6.806564 5.139124 4.622480 4.606715 4.783118 41 H 3.970097 3.816285 2.721735 3.860954 3.815912 42 H 5.524752 6.125767 5.433381 6.173121 6.063918 43 H 5.035308 5.072336 4.697069 5.094412 5.353375 44 H 2.733547 1.091619 2.187423 2.819835 4.228799 45 H 3.303251 1.091623 2.176917 2.727269 4.170431 46 H 6.043593 4.214329 2.777255 2.166532 1.092312 47 H 6.835103 4.710517 3.511528 2.171882 1.093110 48 H 5.861850 4.238081 2.825261 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608997 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719908 3.027643 2.501791 3.716788 1.401857 22 C 5.975475 4.404662 3.772650 2.451498 2.423130 23 C 6.323196 5.204713 4.268578 1.429408 2.799678 24 C 5.539504 4.941196 3.761912 2.452557 2.423085 25 C 4.156203 3.761354 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299059 6.765070 27 C 4.871048 7.235786 6.555915 10.538429 7.375727 28 C 6.125460 8.527670 7.908389 11.874845 8.755642 29 C 6.573441 8.982840 8.551298 12.920851 9.549412 30 C 5.867103 8.209147 7.960236 12.736006 9.093680 31 C 4.524966 6.847022 6.606916 11.493041 7.764079 32 H 6.734768 7.891981 7.003019 8.833086 7.088845 33 H 5.726390 7.627589 7.211633 11.268031 8.068067 34 H 2.449427 4.198630 3.183609 7.107949 3.791407 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490676 1.080480 2.214034 6.603482 2.937942 37 H 4.826435 2.740050 2.728140 4.582629 2.161682 38 H 6.864452 5.069375 4.647675 2.671689 3.407078 39 H 6.181868 5.880750 4.631888 2.674063 3.406856 40 H 3.775247 4.030582 2.683480 4.593671 2.150349 41 H 4.889204 7.135494 6.279337 9.776357 6.912617 42 H 7.638202 10.049921 9.628217 13.939486 10.620300 43 H 6.511044 8.766977 8.659811 13.627686 9.867902 44 H 3.387550 5.143003 5.010738 9.886221 6.130925 45 H 2.546514 3.913553 3.528518 8.130973 4.476557 46 H 2.764270 4.797626 4.187029 8.566505 5.081467 47 H 2.690369 4.481647 4.391715 9.422103 5.575193 48 H 3.434142 5.704556 5.400856 10.235442 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037203 9.080039 9.037088 7.928992 6.716775 27 C 8.706942 9.616764 9.374750 8.153626 7.066779 28 C 10.089804 11.000314 10.734781 9.492254 8.429278 29 C 10.846828 11.857036 11.718219 10.530626 9.386360 30 C 10.325524 11.435303 11.459015 10.365944 9.133242 31 C 8.970757 10.103964 10.188219 9.146930 7.882910 32 H 7.861688 8.307916 8.037802 7.274650 6.769269 33 H 9.091081 10.051040 10.100879 9.189896 8.135256 34 H 5.119814 6.011375 5.855901 4.737750 3.548410 35 H 6.800498 8.070176 8.399377 7.541777 6.166721 36 H 2.929324 4.249268 5.271648 5.283886 4.287880 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056702 8.683350 7.410363 6.424817 42 H 11.924505 12.923846 12.756465 11.548473 10.425910 43 H 11.052959 12.214981 12.322075 11.275195 10.009895 44 H 7.096838 8.254939 8.566856 7.787671 6.550993 45 H 5.418763 6.521208 6.821033 6.100119 4.907650 46 H 6.437412 7.422765 7.300709 6.143284 4.914354 47 H 6.772038 7.925777 8.079164 7.113896 5.803895 48 H 7.827755 8.929295 8.928934 7.816081 6.534909 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647182 5.636791 6.471247 7.242249 7.251088 33 H 3.123120 3.608509 4.018182 4.037146 3.598060 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048802 4.095581 36 H 7.295102 8.311704 9.598269 10.022407 9.203765 37 H 8.338160 9.148743 10.518054 11.160987 10.515338 38 H 10.058883 10.640901 12.026464 12.853643 12.385868 39 H 8.153831 8.194075 9.479252 10.610502 10.587459 40 H 5.895951 6.129935 7.470313 8.476731 8.315553 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320663 3.653178 4.737601 5.443684 5.226050 47 H 4.006115 4.725824 5.640503 5.962567 5.409026 48 H 2.663568 3.188116 3.927909 4.238671 3.852752 31 32 33 34 35 31 C 0.000000 32 H 6.504141 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956628 4.914249 0.000000 35 H 2.824331 7.117141 4.793902 3.491832 0.000000 36 H 7.843999 8.692577 8.555294 5.240099 5.202170 37 H 9.137842 8.320758 9.275880 5.648702 6.813200 38 H 11.038824 9.063647 10.896896 7.035354 8.940031 39 H 9.445068 7.327912 9.457155 5.023259 8.080642 40 H 7.124055 6.406779 7.537825 2.760510 5.623180 41 H 3.368442 5.282076 4.153995 3.166231 4.518356 42 H 3.389593 8.028309 4.804140 6.929048 6.056310 43 H 2.135144 8.044012 4.123773 6.554277 4.566892 44 H 2.794776 5.150980 2.700681 3.634143 2.571258 45 H 4.099361 4.583059 3.797430 2.546994 3.019476 46 H 4.247891 7.381620 6.215960 2.660782 3.061639 47 H 4.429021 8.571898 6.826824 3.898462 2.516647 48 H 3.068111 7.874323 5.718284 3.755432 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308870 0.000000 38 H 4.710681 2.459001 0.000000 39 H 6.298451 4.957222 4.301648 0.000000 40 H 4.759004 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814373 10.102511 7.348793 5.443128 42 H 11.085496 12.244286 13.925647 11.587202 9.496246 43 H 9.711943 11.159168 13.134113 11.549295 9.234273 44 H 6.034567 7.108852 9.064547 8.301823 6.104219 45 H 4.819487 5.519710 7.341606 6.672120 4.591802 46 H 5.809224 6.874066 8.448863 6.369886 4.033708 47 H 5.372350 6.959557 8.856145 7.532464 5.145921 48 H 6.701118 8.107872 9.919504 8.081760 5.695844 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514997 0.000000 45 H 4.563337 7.190332 6.075224 1.773787 0.000000 46 H 3.492228 6.400055 6.061618 4.762851 4.396052 47 H 4.894156 6.877868 5.989446 4.917821 4.818021 48 H 3.550418 5.136699 4.551169 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0149738421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000026 0.000012 -0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 590. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000044 -0.000000996 -0.000000717 2 9 -0.000000030 -0.000000147 -0.000000122 3 9 0.000000849 0.000001384 0.000000579 4 8 0.000000286 0.000000476 -0.000000022 5 7 -0.000000583 0.000000097 0.000000866 6 7 -0.000000834 0.000000525 0.000000602 7 7 -0.000000565 0.000000738 0.000001198 8 7 0.000000070 -0.000000316 -0.000000385 9 7 -0.000000297 -0.000000157 -0.000000010 10 6 -0.000000900 0.000000614 0.000001074 11 6 -0.000000703 0.000000367 0.000000725 12 6 -0.000000326 0.000000089 0.000000208 13 6 0.000000120 -0.000000022 -0.000000031 14 6 0.000000273 -0.000000306 -0.000000394 15 6 0.000000714 -0.000000092 -0.000000562 16 6 0.000000008 -0.000000530 -0.000000358 17 6 -0.000000231 -0.000001058 -0.000000743 18 6 -0.000000036 -0.000000646 -0.000000491 19 6 -0.000000162 -0.000000308 0.000000013 20 6 -0.000000091 -0.000000554 -0.000000465 21 6 -0.000000410 -0.000000890 -0.000000419 22 6 -0.000000548 -0.000000696 -0.000000322 23 6 -0.000000151 -0.000000385 -0.000000203 24 6 0.000000087 -0.000000084 -0.000000092 25 6 -0.000000010 -0.000000059 -0.000000222 26 6 0.000000260 0.000000328 0.000000099 27 6 0.000000495 0.000000761 0.000000321 28 6 0.000000761 0.000000975 0.000000307 29 6 0.000000617 0.000000826 0.000000336 30 6 0.000000334 0.000000469 0.000000168 31 6 0.000000219 0.000000219 0.000000019 32 1 -0.000000968 0.000000798 0.000001249 33 1 -0.000000665 0.000000493 0.000000668 34 1 0.000000069 0.000000091 0.000000204 35 1 0.000000203 -0.000000381 -0.000000428 36 1 -0.000000413 -0.000001275 -0.000000867 37 1 -0.000000589 -0.000001174 -0.000000534 38 1 -0.000000641 -0.000000975 -0.000000370 39 1 0.000000247 0.000000229 0.000000020 40 1 0.000000325 0.000000016 -0.000000119 41 1 0.000000561 0.000000874 0.000000373 42 1 0.000000739 0.000001042 0.000000373 43 1 0.000000310 0.000000328 0.000000052 44 1 -0.000000530 -0.000000206 0.000000202 45 1 -0.000000471 -0.000000290 0.000000070 46 1 0.000000883 0.000000100 -0.000000478 47 1 0.000000884 -0.000000359 -0.000000855 48 1 0.000000884 0.000000068 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000549 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 0.000000051 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 19 108 DE= -2.64D-11 DEPred=-3.02D-11 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00229 0.00286 0.00315 0.00374 0.00776 Eigenvalues --- 0.00917 0.01002 0.01368 0.01534 0.01659 Eigenvalues --- 0.01805 0.01890 0.02043 0.02074 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02208 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02302 0.02394 Eigenvalues --- 0.02438 0.02500 0.02630 0.03157 0.04389 Eigenvalues --- 0.04743 0.04894 0.05168 0.05455 0.05573 Eigenvalues --- 0.05619 0.06086 0.06556 0.06870 0.07400 Eigenvalues --- 0.08018 0.08351 0.08978 0.09624 0.12710 Eigenvalues --- 0.14926 0.15336 0.15819 0.15932 0.15959 Eigenvalues --- 0.15990 0.16001 0.16008 0.16009 0.16014 Eigenvalues --- 0.16021 0.16111 0.16126 0.16890 0.18823 Eigenvalues --- 0.19404 0.19785 0.21287 0.21668 0.21942 Eigenvalues --- 0.22248 0.22904 0.22978 0.23602 0.23736 Eigenvalues --- 0.23958 0.24378 0.24651 0.24915 0.24959 Eigenvalues --- 0.25051 0.25136 0.25477 0.25884 0.26668 Eigenvalues --- 0.28193 0.29317 0.30506 0.30686 0.31879 Eigenvalues --- 0.33287 0.33689 0.33904 0.34460 0.34526 Eigenvalues --- 0.34589 0.34726 0.34811 0.35232 0.35339 Eigenvalues --- 0.35420 0.35472 0.35491 0.35502 0.35576 Eigenvalues --- 0.35780 0.35972 0.36166 0.36269 0.36879 Eigenvalues --- 0.39383 0.39798 0.41440 0.42355 0.42634 Eigenvalues --- 0.42989 0.44417 0.44964 0.45627 0.46826 Eigenvalues --- 0.47007 0.47208 0.47605 0.47950 0.48197 Eigenvalues --- 0.48320 0.49148 0.50333 0.51163 0.51549 Eigenvalues --- 0.52950 0.53885 0.54590 0.56393 0.59497 Eigenvalues --- 0.64010 0.66924 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.19721581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.285107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686266 2 9 0 -2.017049 10.803556 2.800267 3 9 0 2.367690 9.393050 -0.053798 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098502 6 7 0 2.098572 10.919096 5.979704 7 7 0 2.727747 12.578497 4.577373 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758845 4.215546 11.981487 10 6 0 3.039442 11.775702 5.626267 11 6 0 1.508596 12.177255 4.271050 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335513 4.372090 15 6 0 -1.352995 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182034 7.279771 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977918 4.697872 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373154 10.060944 22 6 0 0.817161 5.799526 10.912016 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.268000 5.364652 9.017974 25 6 0 1.329339 5.937599 8.174889 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964307 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521390 0.047567 30 6 0 -0.809290 10.873659 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984006 11.826400 6.150784 33 1 0 0.881817 12.566889 3.480847 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071791 8.952312 37 1 0 -1.024513 6.785536 10.479749 38 1 0 0.627230 5.750549 11.978824 39 1 0 3.196420 4.971438 8.617809 40 1 0 1.520077 5.990572 7.108873 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980662 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937600 11.088648 4.821836 45 1 0 -0.264825 10.108357 6.138166 46 1 0 -0.464704 6.500485 3.634451 47 1 0 -2.240774 6.497982 3.633345 48 1 0 -1.355300 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904225 5.598977 2.832832 0.000000 6 N 5.897993 5.201971 6.229316 3.087743 1.348211 7 N 7.617658 5.368576 5.632446 4.462125 2.190074 8 N 2.554128 5.259445 7.415674 2.773447 4.359413 9 N 9.344968 12.690848 13.175353 9.030894 10.150125 10 C 7.183259 5.873623 6.196081 4.046335 2.079170 11 C 6.594923 4.059609 5.214801 3.773710 1.345978 12 C 4.082267 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541438 6.340808 8.784345 4.085921 5.319629 19 C 8.185959 11.573505 12.272713 7.996030 9.149159 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716324 10.843324 6.088778 7.024699 22 C 6.071533 9.943517 11.643307 6.976333 7.934513 23 C 6.761467 10.213689 11.229753 6.781304 7.979724 24 C 6.292358 9.306084 9.926478 5.622818 7.116221 25 C 4.977433 7.985137 8.984965 4.484018 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681010 3.695382 32 H 7.961160 6.948729 6.857879 4.775334 3.121048 33 H 6.793461 3.460629 4.977427 4.253122 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606884 6.051085 6.828120 37 H 4.422073 8.723764 11.369335 6.589988 7.276430 38 H 6.770050 10.806063 12.691769 7.998582 8.785113 39 H 7.118073 9.748726 9.769044 5.809886 7.443338 40 H 4.919144 7.364792 7.974908 3.631099 5.590408 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349189 2.553719 4.506499 5.761040 5.458653 44 H 4.156926 2.309378 6.129584 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730057 2.039105 46 H 4.209359 4.649952 5.476547 2.608507 5.161663 47 H 3.466512 4.391131 6.573765 3.933045 5.952802 48 H 4.608320 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401538 0.000000 9 N 9.149617 11.217086 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902642 0.000000 11 C 2.202393 1.319529 5.646980 11.309433 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477497 10.048368 5.715637 15 C 5.728480 6.915865 3.170396 10.356442 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986431 8.013300 2.305159 7.757095 7.302857 18 C 5.199798 7.333553 1.377326 6.859996 6.501430 19 C 8.212916 10.341313 6.483990 1.162038 9.051974 20 C 5.586516 7.825190 2.460863 5.391117 6.800058 21 C 6.496897 8.754496 3.730215 4.829993 7.667255 22 C 7.223552 9.472723 4.874596 3.508029 8.282049 23 C 7.153960 9.352122 5.086559 2.591445 8.114450 24 C 6.333375 8.483505 4.247803 3.510765 7.293857 25 C 5.497806 7.681093 2.867049 4.833027 6.595709 26 C 4.046123 4.374285 4.428894 11.355116 4.672008 27 C 4.424966 4.466751 5.189293 11.529599 4.794658 28 C 5.516530 5.054139 6.538651 12.845463 5.653713 29 C 6.208649 5.531384 7.209827 13.931133 6.336001 30 C 5.945520 5.452613 6.688143 13.797033 6.243172 31 C 4.932881 4.895905 5.361837 12.574546 5.461988 32 H 2.099364 2.149293 6.311793 9.590250 1.081614 33 H 3.231099 2.147082 6.148222 12.259000 3.143907 34 H 3.201826 4.964700 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853717 8.903578 3.348550 7.711436 8.154748 37 H 6.862244 9.081625 4.070838 5.633878 8.060632 38 H 8.054078 10.286619 5.833978 3.487586 9.081642 39 H 6.598448 8.626247 4.888260 3.493139 7.434512 40 H 5.089207 7.160148 2.518056 5.648466 6.162331 41 H 4.207373 4.510719 4.934046 10.724502 4.581882 42 H 7.157947 6.259517 8.283499 14.934050 7.164453 43 H 6.741328 6.134117 7.447121 14.706842 7.016191 44 H 3.253882 3.964112 4.089456 10.979833 4.115340 45 H 2.503608 4.182481 2.757608 9.222773 3.736343 46 H 5.620918 6.929868 2.987796 9.629762 6.638847 47 H 6.624317 7.908859 3.466986 10.530737 7.727014 48 H 6.082187 6.931859 4.177760 11.319916 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654103 4.379650 4.269153 3.668531 4.344413 19 C 10.347431 8.967277 8.931532 8.917520 9.256027 20 C 7.363533 5.360687 5.283152 4.931260 5.474571 21 C 8.356882 6.405033 6.528723 6.143629 6.764495 22 C 9.233414 7.485461 7.595815 7.341335 7.878814 23 C 9.229304 7.676556 7.630753 7.540171 7.927115 24 C 8.337957 6.830260 6.598512 6.595055 6.865478 25 C 7.362432 5.630386 5.342184 5.233175 5.556331 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578583 2.531648 3.620543 3.664089 28 C 4.368065 4.719046 3.806486 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377420 4.391278 3.848008 4.420006 4.640089 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121784 5.739938 5.873584 4.948500 5.670588 37 H 8.604372 6.557609 6.819649 6.309626 7.042767 38 H 10.074182 8.348330 8.558679 8.273507 8.858487 39 H 8.582940 7.287365 6.940355 7.071511 7.207825 40 H 6.806498 5.139086 4.622455 4.606710 4.783133 41 H 3.970082 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063916 43 H 5.035314 5.072337 4.697070 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538425 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524967 6.847026 6.606918 11.493039 7.764079 32 H 6.734761 7.891975 7.003006 8.833049 7.088825 33 H 5.726391 7.627602 7.211634 11.268012 8.068062 34 H 2.449425 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387555 5.143016 5.010745 9.886220 6.130930 45 H 2.546514 3.913561 3.528523 8.130971 4.476559 46 H 2.764271 4.797624 4.187032 8.566513 5.081472 47 H 2.690367 4.481640 4.391713 9.422109 5.575193 48 H 3.434142 5.704553 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080046 9.037086 7.928980 6.716762 27 C 8.706950 9.616769 9.374746 8.153612 7.066764 28 C 10.089812 11.000319 10.734777 9.492240 8.429264 29 C 10.846837 11.857042 11.718215 10.530613 9.386347 30 C 10.325534 11.435311 11.459013 10.365933 9.133230 31 C 8.970767 10.103972 10.188217 9.146919 7.882898 32 H 7.861694 8.307914 8.037769 7.274588 6.769212 33 H 9.091101 10.051052 10.100864 9.189858 8.135219 34 H 5.119821 6.011381 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683344 7.410347 6.424801 42 H 11.924513 12.923852 12.756462 11.548460 10.425897 43 H 11.052970 12.214990 12.322074 11.275185 10.009885 44 H 7.096859 8.254956 8.566856 7.787656 6.550977 45 H 5.418784 6.521224 6.821032 6.100101 4.907630 46 H 6.437412 7.422766 7.300717 6.143297 4.914367 47 H 6.772030 7.925771 8.079169 7.113909 5.803909 48 H 7.827755 8.929296 8.928940 7.816090 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636805 6.471265 7.242268 7.251104 33 H 3.123106 3.608485 4.018158 4.037130 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148760 10.518071 11.161005 10.515358 38 H 10.058895 10.640911 12.026475 12.853655 12.385881 39 H 8.153811 8.194052 9.479229 10.610481 10.587439 40 H 5.895927 6.129909 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956623 4.914234 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844003 8.692571 8.555310 5.240098 5.202169 37 H 9.137862 8.320788 9.275924 5.648717 6.813207 38 H 11.038838 9.063661 10.896922 7.035364 8.940035 39 H 9.445049 7.327825 9.457095 5.023239 8.080636 40 H 7.124034 6.406697 7.537764 2.760478 5.623174 41 H 3.368442 5.282088 4.153967 3.166231 4.518356 42 H 3.389593 8.028329 4.804124 6.929047 6.056312 43 H 2.135144 8.044027 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700689 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019471 46 H 4.247886 7.381621 6.215944 2.660785 3.061638 47 H 4.429021 8.571898 6.826819 3.898462 2.516648 48 H 3.068108 7.874331 5.718273 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814388 10.102520 7.348768 5.443099 42 H 11.085498 12.244303 13.925659 11.587180 9.496224 43 H 9.711948 11.159189 13.134127 11.549276 9.234254 44 H 6.034581 7.108890 9.064573 8.301795 6.104187 45 H 4.819496 5.519748 7.341631 6.672090 4.591765 46 H 5.809222 6.874063 8.448862 6.369904 4.033730 47 H 5.372341 6.959542 8.856134 7.532483 5.145946 48 H 6.701113 8.107869 9.919503 8.081772 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400048 6.061612 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152232682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3633 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000114 -0.000000982 -0.000000797 2 9 0.000000011 -0.000000170 -0.000000135 3 9 0.000000908 0.000001368 0.000000548 4 8 0.000000212 0.000000362 0.000000153 5 7 -0.000000492 0.000000386 0.000000510 6 7 -0.000000722 0.000000315 0.000000755 7 7 -0.000000926 0.000000803 0.000000993 8 7 0.000000061 -0.000000387 -0.000000259 9 7 -0.000000227 -0.000000207 0.000000052 10 6 -0.000000846 0.000000540 0.000001171 11 6 -0.000000693 0.000000429 0.000000805 12 6 -0.000000430 -0.000000046 0.000000221 13 6 0.000000116 0.000000095 0.000000010 14 6 0.000000259 -0.000000250 -0.000000365 15 6 0.000000760 -0.000000103 -0.000000577 16 6 0.000000034 -0.000000484 -0.000000472 17 6 -0.000000138 -0.000001051 -0.000000714 18 6 -0.000000035 -0.000000669 -0.000000482 19 6 -0.000000313 -0.000000215 -0.000000126 20 6 -0.000000135 -0.000000549 -0.000000437 21 6 -0.000000385 -0.000000835 -0.000000462 22 6 -0.000000419 -0.000000738 -0.000000316 23 6 -0.000000183 -0.000000367 -0.000000199 24 6 0.000000038 -0.000000086 -0.000000091 25 6 0.000000049 -0.000000172 -0.000000155 26 6 0.000000272 0.000000356 0.000000114 27 6 0.000000509 0.000000759 0.000000306 28 6 0.000000692 0.000000979 0.000000388 29 6 0.000000601 0.000000849 0.000000304 30 6 0.000000357 0.000000456 0.000000146 31 6 0.000000190 0.000000215 0.000000075 32 1 -0.000000912 0.000000800 0.000001278 33 1 -0.000000553 0.000000429 0.000000800 34 1 0.000000151 0.000000167 0.000000029 35 1 0.000000172 -0.000000420 -0.000000445 36 1 -0.000000382 -0.000001302 -0.000000837 37 1 -0.000000596 -0.000001121 -0.000000537 38 1 -0.000000639 -0.000000946 -0.000000380 39 1 0.000000214 0.000000210 0.000000028 40 1 0.000000292 0.000000019 -0.000000136 41 1 0.000000570 0.000000882 0.000000353 42 1 0.000000736 0.000001039 0.000000379 43 1 0.000000309 0.000000321 0.000000066 44 1 -0.000000487 -0.000000222 0.000000168 45 1 -0.000000509 -0.000000260 0.000000104 46 1 0.000000864 0.000000092 -0.000000480 47 1 0.000000871 -0.000000351 -0.000000843 48 1 0.000000891 0.000000062 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000545 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 0.000000021 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 19 109 DE= -3.18D-12 DEPred=-2.29D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00254 0.00281 0.00316 0.00377 0.00781 Eigenvalues --- 0.00913 0.00992 0.01393 0.01519 0.01661 Eigenvalues --- 0.01805 0.01889 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02218 0.02235 0.02242 Eigenvalues --- 0.02255 0.02264 0.02272 0.02303 0.02390 Eigenvalues --- 0.02448 0.02504 0.02630 0.03154 0.04457 Eigenvalues --- 0.04755 0.04904 0.05113 0.05441 0.05563 Eigenvalues --- 0.05621 0.06048 0.06540 0.06863 0.07263 Eigenvalues --- 0.07952 0.08346 0.08981 0.09617 0.12700 Eigenvalues --- 0.14769 0.15250 0.15852 0.15934 0.15960 Eigenvalues --- 0.15986 0.16000 0.16008 0.16008 0.16012 Eigenvalues --- 0.16022 0.16115 0.16127 0.16897 0.18654 Eigenvalues --- 0.19426 0.19736 0.21327 0.21759 0.21955 Eigenvalues --- 0.22223 0.22808 0.22977 0.23608 0.23731 Eigenvalues --- 0.23978 0.24486 0.24586 0.24897 0.24962 Eigenvalues --- 0.25055 0.25151 0.25474 0.25884 0.26754 Eigenvalues --- 0.28261 0.29303 0.30493 0.30667 0.31806 Eigenvalues --- 0.33200 0.33728 0.34064 0.34445 0.34522 Eigenvalues --- 0.34606 0.34718 0.34810 0.35179 0.35340 Eigenvalues --- 0.35420 0.35472 0.35489 0.35503 0.35577 Eigenvalues --- 0.35786 0.35969 0.36158 0.36264 0.36905 Eigenvalues --- 0.39327 0.39785 0.41455 0.42386 0.42642 Eigenvalues --- 0.43215 0.44464 0.45341 0.45626 0.46824 Eigenvalues --- 0.47005 0.47221 0.47398 0.47964 0.48159 Eigenvalues --- 0.48263 0.49102 0.50379 0.51047 0.51842 Eigenvalues --- 0.53057 0.53898 0.54564 0.56261 0.59518 Eigenvalues --- 0.63880 0.66907 1.26614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.84020526D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54142713D-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 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 -0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11785 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 -0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 0.00000 0.00000 0.00000 0.00000 -1.58240 D15 2.55480 -0.00000 0.00000 0.00000 0.00000 2.55481 D16 0.51290 -0.00000 0.00000 0.00000 0.00000 0.51290 D17 1.51314 0.00000 0.00000 0.00000 0.00000 1.51315 D18 -0.63284 -0.00000 0.00000 0.00000 0.00000 -0.63284 D19 -2.67475 0.00000 0.00000 0.00000 0.00000 -2.67474 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 0.00000 0.00000 -0.00000 -0.00000 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00000 3.03513 D34 -1.12943 0.00000 0.00000 0.00000 0.00000 -1.12943 D35 0.98373 0.00000 0.00000 0.00000 0.00000 0.98373 D36 -1.15919 0.00000 0.00000 0.00000 0.00000 -1.15919 D37 0.95944 0.00000 0.00000 0.00000 0.00000 0.95944 D38 3.07259 0.00000 0.00000 0.00000 0.00000 3.07260 D39 -1.04400 -0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03006 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 -0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 -0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D50 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 -0.00000 -0.00000 1.04395 D54 1.00321 0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09939 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35965 -0.00000 0.00000 -0.00000 -0.00000 2.35965 D64 -0.80823 -0.00000 0.00000 -0.00000 -0.00000 -0.80823 D65 -1.77584 -0.00000 0.00000 -0.00000 -0.00000 -1.77584 D66 1.33947 -0.00000 0.00000 -0.00000 -0.00000 1.33946 D67 0.29888 -0.00000 0.00000 -0.00000 -0.00000 0.29888 D68 -2.86900 -0.00000 0.00000 -0.00000 -0.00000 -2.86900 D69 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D71 3.10265 -0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87360 -0.00000 0.00000 -0.00001 -0.00001 2.87359 D74 -0.27037 -0.00000 0.00000 -0.00001 -0.00001 -0.27038 D75 -0.28527 -0.00000 0.00000 -0.00001 -0.00001 -0.28528 D76 2.85395 -0.00000 0.00000 -0.00001 -0.00001 2.85394 D77 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 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-0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-9.110912D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973211 6.686266 2 9 0 -2.017048 10.803554 2.800266 3 9 0 2.367692 9.393053 -0.053796 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115165 11.191258 5.098502 6 7 0 2.098572 10.919099 5.979701 7 7 0 2.727740 12.578505 4.577373 8 7 0 -0.485000 7.382052 6.489158 9 7 0 3.758842 4.215540 11.981487 10 6 0 3.039439 11.775708 5.626265 11 6 0 1.508589 12.177260 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194241 4.173445 14 6 0 -1.349250 8.335511 4.372090 15 6 0 -1.352992 7.109446 3.452107 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279772 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977916 4.697867 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112206 6.373164 10.060945 22 6 0 0.817166 5.799535 10.912017 23 6 0 2.015256 5.289613 10.393450 24 6 0 2.267994 5.364638 9.017972 25 6 0 1.329334 5.937586 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740937 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984004 11.826408 6.150781 33 1 0 0.881807 12.566894 3.480851 34 1 0 0.929527 8.011448 5.323503 35 1 0 -2.212377 8.964070 4.134454 36 1 0 -2.732086 7.071793 8.952312 37 1 0 -1.024503 6.785556 10.479751 38 1 0 0.627238 5.750566 11.978826 39 1 0 3.196409 4.971414 8.617807 40 1 0 1.520068 5.990551 7.108871 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937602 11.088646 4.821837 45 1 0 -0.264824 10.108356 6.138166 46 1 0 -0.464700 6.500484 3.634452 47 1 0 -2.240771 6.497980 3.633344 48 1 0 -1.355295 7.415904 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431357 3.904224 5.598977 2.832833 0.000000 6 N 5.897992 5.201970 6.229313 3.087742 1.348211 7 N 7.617655 5.368573 5.632448 4.462129 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359415 9 N 9.344967 12.690849 13.175355 9.030896 10.150131 10 C 7.183258 5.873621 6.196078 4.046337 2.079170 11 C 6.594919 4.059606 5.214804 3.773714 1.345978 12 C 4.082264 3.014365 5.819784 2.420189 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714109 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936183 4.251363 17 C 1.713962 6.321448 9.527365 4.987028 5.904089 18 C 2.541438 6.340807 8.784345 4.085921 5.319629 19 C 8.185958 11.573506 12.272715 7.996031 9.149164 20 C 3.980823 7.627108 9.487871 4.765584 6.028475 21 C 4.697831 8.716320 10.843321 6.088774 7.024693 22 C 6.071533 9.943514 11.643305 6.976331 7.934510 23 C 6.761466 10.213690 11.229754 6.781305 7.979728 24 C 6.292357 9.306087 9.926482 5.622823 7.116233 25 C 4.977432 7.985140 8.984969 4.484023 6.091887 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725790 31 C 5.591022 1.354064 4.064782 3.681009 3.695381 32 H 7.961160 6.948727 6.857875 4.775336 3.121048 33 H 6.793455 3.460625 4.977434 4.253127 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230836 10.606884 6.051084 6.828118 37 H 4.422073 8.723757 11.369329 6.589982 7.276417 38 H 6.770050 10.806058 12.691765 7.998578 8.785105 39 H 7.118072 9.748732 9.769051 5.809894 7.443356 40 H 4.919143 7.364798 7.974916 3.631110 5.590428 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127524 43 H 7.349188 2.553719 4.506499 5.761040 5.458652 44 H 4.156921 2.309378 6.129585 3.357636 2.073868 45 H 3.483348 3.833427 6.766254 2.730057 2.039105 46 H 4.209361 4.649953 5.476548 2.608507 5.161664 47 H 3.466515 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474443 4.879195 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409659 6.401542 0.000000 9 N 9.149625 11.217097 7.629068 0.000000 10 C 1.320579 1.357134 5.698286 9.902653 0.000000 11 C 2.202393 1.319529 5.646983 11.309440 2.083590 12 C 2.426119 3.598539 3.370294 10.045095 3.464986 13 C 3.299053 4.401206 2.971501 10.015630 4.285087 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728480 6.915866 3.170395 10.356440 6.767157 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986431 8.013299 2.305159 7.757094 7.302858 18 C 5.199800 7.333554 1.377326 6.859996 6.501433 19 C 8.212923 10.341323 6.483990 1.162038 9.051984 20 C 5.586520 7.825195 2.460862 5.391117 6.800063 21 C 6.496892 8.754491 3.730214 4.829993 7.667251 22 C 7.223550 9.472721 4.874595 3.508029 8.282048 23 C 7.153966 9.352130 5.086559 2.591445 8.114458 24 C 6.333390 8.483523 4.247804 3.510765 7.293876 25 C 5.497821 7.681110 2.867050 4.833027 6.595726 26 C 4.046121 4.374285 4.428894 11.355117 4.672006 27 C 4.424963 4.466752 5.189293 11.529601 4.794656 28 C 5.516527 5.054139 6.538652 12.845465 5.653710 29 C 6.208645 5.531382 7.209827 13.931135 6.335998 30 C 5.945518 5.452610 6.688143 13.797034 6.243168 31 C 4.932878 4.895903 5.361837 12.574547 5.461986 32 H 2.099364 2.149293 6.311798 9.590263 1.081614 33 H 3.231099 2.147082 6.148224 12.259007 3.143907 34 H 3.201827 4.964705 1.937983 8.169620 4.325858 35 H 5.080487 6.137187 3.321331 10.944401 6.141040 36 H 6.853717 8.903576 3.348550 7.711435 8.154748 37 H 6.862232 9.081611 4.070836 5.633878 8.060619 38 H 8.054071 10.286611 5.833976 3.487586 9.081634 39 H 6.598470 8.626273 4.888261 3.493139 7.434539 40 H 5.089231 7.160174 2.518058 5.648465 6.162357 41 H 4.207370 4.510722 4.934047 10.724504 4.581882 42 H 7.157943 6.259516 8.283499 14.934052 7.164449 43 H 6.741325 6.134114 7.447121 14.706844 7.016188 44 H 3.253883 3.964111 4.089456 10.979835 4.115340 45 H 2.503609 4.182481 2.757609 9.222774 3.736343 46 H 5.620917 6.929871 2.987795 9.629759 6.638848 47 H 6.624317 7.908860 3.466985 10.530734 7.727015 48 H 6.082186 6.931860 4.177759 11.319914 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479399 17 C 7.201069 4.781589 4.814262 3.912139 4.671088 18 C 6.654104 4.379649 4.269153 3.668531 4.344413 19 C 10.347438 8.967279 8.931533 8.917520 9.256025 20 C 7.363536 5.360687 5.283152 4.931260 5.474570 21 C 8.356876 6.405027 6.528720 6.143627 6.764496 22 C 9.233410 7.485457 7.595812 7.341333 7.878814 23 C 9.229310 7.676557 7.630753 7.540170 7.927113 24 C 8.337972 6.830267 6.598517 6.595056 6.865475 25 C 7.362445 5.630394 5.342188 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698468 3.578583 2.531648 3.620543 3.664089 28 C 4.368067 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377419 4.391278 3.848008 4.420006 4.640089 31 C 3.687252 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617681 7.616830 33 H 1.081243 2.861084 3.568704 4.865853 5.897363 34 H 4.335546 2.645419 1.922152 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154942 36 H 8.121781 5.739935 5.873583 4.948500 5.670589 37 H 8.604358 6.557597 6.819642 6.309623 7.042769 38 H 10.074173 8.348323 8.558674 8.273505 8.858488 39 H 8.582962 7.287377 6.940362 7.071512 7.207821 40 H 6.806520 5.139100 4.622464 4.606712 4.783128 41 H 3.970086 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063917 43 H 5.035312 5.072337 4.697070 5.094412 5.353373 44 H 2.733551 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043585 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093680 31 C 4.524967 6.847025 6.606917 11.493039 7.764079 32 H 6.734763 7.891976 7.003010 8.833062 7.088831 33 H 5.726391 7.627598 7.211633 11.268018 8.068063 34 H 2.449425 4.198629 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912614 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659813 13.627684 9.867903 44 H 3.387553 5.143012 5.010743 9.886221 6.130928 45 H 2.546514 3.913559 3.528521 8.130972 4.476559 46 H 2.764271 4.797625 4.187031 8.566511 5.081471 47 H 2.690368 4.481642 4.391714 9.422106 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037087 7.928984 6.716766 27 C 8.706947 9.616767 9.374747 8.153616 7.066769 28 C 10.089809 11.000317 10.734778 9.492244 8.429269 29 C 10.846834 11.857039 11.718216 10.530617 9.386351 30 C 10.325530 11.435308 11.459013 10.365936 9.133234 31 C 8.970763 10.103969 10.188218 9.146923 7.882902 32 H 7.861691 8.307914 8.037780 7.274610 6.769232 33 H 9.091094 10.051047 10.100869 9.189870 8.135231 34 H 5.119818 6.011379 5.855899 4.737742 3.548400 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929321 4.249267 5.271650 5.283890 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261542 9.056704 8.683345 7.410352 6.424806 42 H 11.924510 12.923850 12.756463 11.548464 10.425901 43 H 11.052966 12.214987 12.322074 11.275188 10.009888 44 H 7.096852 8.254950 8.566857 7.787661 6.550982 45 H 5.418777 6.521219 6.821033 6.100108 4.907637 46 H 6.437412 7.422766 7.300715 6.143293 4.914363 47 H 6.772032 7.925773 8.079167 7.113905 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647190 5.636803 6.471261 7.242264 7.251100 33 H 3.123109 3.608491 4.018164 4.037134 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338173 9.148754 10.518064 11.160999 10.515351 38 H 10.058891 10.640907 12.026471 12.853651 12.385877 39 H 8.153818 8.194059 9.479236 10.610488 10.587446 40 H 5.895935 6.129918 7.470297 8.476716 8.315539 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504150 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956626 4.914238 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844002 8.692572 8.555306 5.240098 5.202169 37 H 9.137856 8.320776 9.275909 5.648712 6.813205 38 H 11.038833 9.063655 10.896913 7.035360 8.940033 39 H 9.445055 7.327855 9.457114 5.023246 8.080638 40 H 7.124042 6.406726 7.537784 2.760489 5.623176 41 H 3.368442 5.282087 4.153974 3.166231 4.518356 42 H 3.389593 8.028324 4.804128 6.929047 6.056311 43 H 2.135144 8.044023 4.123774 6.554277 4.566894 44 H 2.794776 5.150980 2.700687 3.634143 2.571258 45 H 4.099361 4.583055 3.797433 2.546994 3.019472 46 H 4.247887 7.381622 6.215948 2.660784 3.061638 47 H 4.429021 8.571899 6.826820 3.898462 2.516648 48 H 3.068108 7.874330 5.718275 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814382 10.102516 7.348776 5.443109 42 H 11.085497 12.244297 13.925654 11.587187 9.496231 43 H 9.711946 11.159182 13.134123 11.549283 9.234261 44 H 6.034576 7.108877 9.064564 8.301805 6.104199 45 H 4.819494 5.519735 7.341622 6.672101 4.591778 46 H 5.809223 6.874064 8.448863 6.369898 4.033723 47 H 5.372343 6.959547 8.856137 7.532476 5.145938 48 H 6.701114 8.107870 9.919503 8.081768 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492223 6.400049 6.061614 4.762851 4.396052 47 H 4.894154 6.877869 5.989447 4.917823 4.818020 48 H 3.550420 5.136698 4.551166 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151522449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3288 3006. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000073 -0.000000989 -0.000000788 2 9 0.000000034 -0.000000176 -0.000000141 3 9 0.000000896 0.000001369 0.000000555 4 8 0.000000245 0.000000382 0.000000110 5 7 -0.000000615 0.000000520 0.000000300 6 7 -0.000000683 0.000000234 0.000000967 7 7 -0.000001126 0.000000715 0.000000924 8 7 0.000000145 -0.000000433 -0.000000183 9 7 -0.000000213 -0.000000205 0.000000059 10 6 -0.000000749 0.000000633 0.000001110 11 6 -0.000000491 0.000000484 0.000000834 12 6 -0.000000475 -0.000000095 0.000000204 13 6 0.000000134 0.000000079 0.000000013 14 6 0.000000272 -0.000000256 -0.000000374 15 6 0.000000745 -0.000000095 -0.000000579 16 6 -0.000000122 -0.000000410 -0.000000571 17 6 -0.000000098 -0.000001071 -0.000000744 18 6 -0.000000037 -0.000000709 -0.000000329 19 6 -0.000000102 -0.000000352 0.000000076 20 6 -0.000000147 -0.000000536 -0.000000499 21 6 -0.000000430 -0.000000825 -0.000000579 22 6 -0.000000635 -0.000000675 -0.000000240 23 6 -0.000000208 -0.000000342 -0.000000281 24 6 0.000000065 -0.000000035 -0.000000304 25 6 -0.000000041 -0.000000106 -0.000000115 26 6 0.000000264 0.000000368 0.000000089 27 6 0.000000518 0.000000759 0.000000291 28 6 0.000000694 0.000000985 0.000000365 29 6 0.000000596 0.000000844 0.000000319 30 6 0.000000367 0.000000450 0.000000154 31 6 0.000000147 0.000000239 0.000000070 32 1 -0.000000930 0.000000786 0.000001279 33 1 -0.000000512 0.000000381 0.000000864 34 1 0.000000126 0.000000151 0.000000076 35 1 0.000000179 -0.000000412 -0.000000442 36 1 -0.000000379 -0.000001295 -0.000000862 37 1 -0.000000594 -0.000001159 -0.000000522 38 1 -0.000000640 -0.000000985 -0.000000323 39 1 0.000000276 0.000000215 0.000000042 40 1 0.000000325 0.000000035 -0.000000135 41 1 0.000000573 0.000000876 0.000000360 42 1 0.000000738 0.000001036 0.000000385 43 1 0.000000317 0.000000319 0.000000069 44 1 -0.000000491 -0.000000220 0.000000176 45 1 -0.000000510 -0.000000281 0.000000150 46 1 0.000000881 0.000000086 -0.000000476 47 1 0.000000873 -0.000000349 -0.000000841 48 1 0.000000890 0.000000065 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000056 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 19 110 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00233 0.00270 0.00313 0.00363 0.00778 Eigenvalues --- 0.00923 0.01010 0.01372 0.01543 0.01659 Eigenvalues --- 0.01805 0.01889 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02302 0.02400 Eigenvalues --- 0.02437 0.02500 0.02630 0.03152 0.04426 Eigenvalues --- 0.04737 0.04869 0.05162 0.05452 0.05572 Eigenvalues --- 0.05621 0.06080 0.06550 0.06862 0.07377 Eigenvalues --- 0.08015 0.08347 0.08980 0.09621 0.12704 Eigenvalues --- 0.14894 0.15311 0.15829 0.15933 0.15959 Eigenvalues --- 0.15990 0.16000 0.16008 0.16009 0.16012 Eigenvalues --- 0.16028 0.16116 0.16125 0.16895 0.18792 Eigenvalues --- 0.19411 0.19828 0.21251 0.21697 0.21936 Eigenvalues --- 0.22244 0.22891 0.22977 0.23604 0.23740 Eigenvalues --- 0.23972 0.24496 0.24644 0.24913 0.24961 Eigenvalues --- 0.25055 0.25145 0.25482 0.25885 0.26751 Eigenvalues --- 0.28224 0.29314 0.30528 0.30648 0.31928 Eigenvalues --- 0.33265 0.33735 0.34041 0.34456 0.34523 Eigenvalues --- 0.34603 0.34726 0.34811 0.35238 0.35340 Eigenvalues --- 0.35421 0.35473 0.35487 0.35503 0.35574 Eigenvalues --- 0.35807 0.35968 0.36152 0.36245 0.36862 Eigenvalues --- 0.39337 0.39781 0.41457 0.42278 0.42661 Eigenvalues --- 0.43439 0.44433 0.45211 0.45628 0.46827 Eigenvalues --- 0.47022 0.47279 0.47591 0.48067 0.48181 Eigenvalues --- 0.48366 0.49106 0.50285 0.51194 0.51866 Eigenvalues --- 0.53327 0.53892 0.54687 0.56322 0.59517 Eigenvalues --- 0.63803 0.66518 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.61211815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33024061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92646 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00001 -0.00001 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10748 -0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 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0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000038 0.000004 NO Predicted change in Energy=-2.216384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973201 6.686266 2 9 0 -2.017045 10.803567 2.800273 3 9 0 2.367670 9.393028 -0.053810 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115182 11.191254 5.098497 6 7 0 2.098573 10.919105 5.979718 7 7 0 2.727777 12.578474 4.577361 8 7 0 -0.485000 7.382065 6.489164 9 7 0 3.758850 4.215559 11.981491 10 6 0 3.039454 11.775697 5.626276 11 6 0 1.508628 12.177234 4.271031 12 6 0 -0.112505 10.433359 5.107232 13 6 0 -0.056899 9.194245 4.173446 14 6 0 -1.349255 8.335523 4.372096 15 6 0 -1.353008 7.109459 3.452110 16 6 0 -1.469537 7.890089 5.802527 17 6 0 -2.182039 7.279757 8.045876 18 6 0 -0.861748 7.036276 7.768038 19 6 0 2.977922 4.697882 11.268857 20 6 0 0.125390 6.445014 8.681241 21 6 0 -0.112236 6.373106 10.060939 22 6 0 0.817138 5.799481 10.912011 23 6 0 2.015260 5.289623 10.393452 24 6 0 2.268026 5.364709 9.017983 25 6 0 1.329363 5.937651 8.174898 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174567 9.305658 1.964301 28 6 0 1.282511 9.740922 0.652585 29 6 0 0.310014 10.521382 0.047562 30 6 0 -0.809296 10.873659 0.794003 31 6 0 -0.914876 10.437472 2.104078 32 1 0 3.984011 11.826399 6.150804 33 1 0 0.881862 12.566855 3.480812 34 1 0 0.929523 8.011451 5.323503 35 1 0 -2.212377 8.964089 4.134465 36 1 0 -2.732098 7.071769 8.952305 37 1 0 -1.024560 6.785444 10.479741 38 1 0 0.627187 5.750464 11.978814 39 1 0 3.196465 4.971535 8.617824 40 1 0 1.520119 5.990661 7.108888 41 1 0 1.954783 8.699928 2.408049 42 1 0 0.430091 10.843360 -0.980668 43 1 0 -1.602565 11.481864 0.373422 44 1 0 -0.937590 11.088659 4.821838 45 1 0 -0.264813 10.108365 6.138164 46 1 0 -0.464718 6.500494 3.634449 47 1 0 -2.240788 6.497997 3.633354 48 1 0 -1.355319 7.415919 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709155 5.418592 0.000000 4 O 4.641567 4.240280 4.787499 0.000000 5 N 5.431379 3.904226 5.598984 2.832827 0.000000 6 N 5.898004 5.201973 6.229348 3.087755 1.348211 7 N 7.617677 5.368582 5.632450 4.462113 2.190074 8 N 2.554128 5.259444 7.415674 2.773446 4.359410 9 N 9.344968 12.690846 13.175358 9.030894 10.150119 10 C 7.183272 5.873628 6.196110 4.046338 2.079169 11 C 6.594947 4.059613 5.214788 3.773693 1.345978 12 C 4.082286 3.014363 5.819787 2.420187 1.442809 13 C 4.030451 2.884041 4.877268 1.400383 2.493500 14 C 2.843843 3.001301 5.875585 2.435920 3.841394 15 C 3.714095 3.809497 5.599073 2.948705 5.046148 16 C 1.736433 4.219199 7.160982 2.936183 4.251367 17 C 1.713962 6.321456 9.527365 4.987032 5.904110 18 C 2.541438 6.340810 8.784346 4.085923 5.319637 19 C 8.185959 11.573503 12.272717 7.996029 9.149154 20 C 3.980823 7.627109 9.487873 4.765585 6.028477 21 C 4.697829 8.716338 10.843340 6.088795 7.024738 22 C 6.071531 9.943529 11.643323 6.976348 7.934544 23 C 6.761467 10.213688 11.229756 6.781304 7.979720 24 C 6.292359 9.306069 9.926466 5.622802 7.116182 25 C 4.977435 7.985122 8.984952 4.483999 6.091836 26 C 5.256066 2.374137 3.622685 2.353700 3.021112 27 C 6.417411 3.623392 2.346040 2.642864 3.658167 28 C 7.585881 4.077848 1.340744 4.028138 4.679487 29 C 7.827603 3.615557 2.348916 4.940201 5.158389 30 C 6.911247 2.342795 3.606130 4.791651 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961170 6.948735 6.857922 4.775343 3.121048 33 H 6.793488 3.460633 4.977385 4.253094 2.136264 34 H 4.123366 4.779630 5.735200 0.975461 3.193156 35 H 2.838205 2.280768 6.221131 3.353830 4.118528 36 H 2.449560 7.230844 10.606884 6.051090 6.828144 37 H 4.422070 8.723793 11.369363 6.590018 7.276499 38 H 6.770047 10.806083 12.691793 7.998604 8.785164 39 H 7.118075 9.748701 9.769019 5.809856 7.443272 40 H 4.919148 7.364764 7.974879 3.631056 5.590332 41 H 6.557861 4.511602 2.590678 2.242623 3.761669 42 H 8.861468 4.503951 2.591667 5.984009 6.127530 43 H 7.349193 2.553720 4.506499 5.761041 5.458657 44 H 4.156947 2.309378 6.129588 3.357636 2.073870 45 H 3.483373 3.833424 6.766256 2.730053 2.039104 46 H 4.209349 4.649947 5.476535 2.608511 5.161662 47 H 3.466492 4.391129 6.573757 3.933047 5.952802 48 H 4.608308 3.474436 4.879190 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401530 0.000000 9 N 9.149608 11.217067 7.629068 0.000000 10 C 1.320579 1.357135 5.698276 9.902625 0.000000 11 C 2.202393 1.319529 5.646974 11.309419 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464986 13 C 3.299063 4.401202 2.971501 10.015629 4.285092 14 C 4.598571 5.887865 2.477498 10.048369 5.715639 15 C 5.728491 6.915860 3.170402 10.356452 6.767163 16 C 4.683774 6.410883 1.303408 8.889196 5.954831 17 C 5.986443 8.013319 2.305159 7.757096 7.302871 18 C 5.199802 7.333557 1.377326 6.859997 6.501433 19 C 8.212908 10.341296 6.483990 1.162038 9.051959 20 C 5.586517 7.825189 2.460862 5.391118 6.800056 21 C 6.496934 8.754536 3.730219 4.829993 7.667293 22 C 7.223583 9.472754 4.874599 3.508029 8.282080 23 C 7.153954 9.352109 5.086559 2.591445 8.114438 24 C 6.333332 8.483449 4.247800 3.510766 7.293802 25 C 5.497762 7.681039 2.867045 4.833028 6.595655 26 C 4.046140 4.374286 4.428894 11.355117 4.672021 27 C 4.424993 4.466751 5.189293 11.529602 4.794680 28 C 5.516558 5.054143 6.538651 12.845467 5.653739 29 C 6.208671 5.531391 7.209826 13.931135 6.336024 30 C 5.945536 5.452621 6.688142 13.797033 6.243189 31 C 4.932892 4.895911 5.361836 12.574546 5.462001 32 H 2.099364 2.149293 6.311786 9.590229 1.081614 33 H 3.231098 2.147082 6.148214 12.258987 3.143907 34 H 3.201835 4.964690 1.937981 8.169620 4.325856 35 H 5.080486 6.137187 3.321331 10.944401 6.141040 36 H 6.853732 8.903604 3.348551 7.711440 8.154766 37 H 6.862311 9.081702 4.070845 5.633876 8.060704 38 H 8.054129 10.286676 5.833982 3.487585 9.081696 39 H 6.598375 8.626153 4.888255 3.493141 7.434422 40 H 5.089125 7.160051 2.518049 5.648465 6.162236 41 H 4.207403 4.510716 4.934046 10.724506 4.581905 42 H 7.157970 6.259526 8.283498 14.934053 7.164477 43 H 6.741340 6.134128 7.447120 14.706843 7.016206 44 H 3.253877 3.964118 4.089456 10.979831 4.115339 45 H 2.503597 4.182480 2.757606 9.222770 3.736336 46 H 5.620931 6.929859 2.987805 9.629775 6.638853 47 H 6.624324 7.908855 3.466990 10.530744 7.727018 48 H 6.082202 6.931857 4.177766 11.319927 6.979250 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370256 1.552564 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877239 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965331 2.519974 1.503001 2.479399 17 C 7.201095 4.781611 4.814270 3.912139 4.671079 18 C 6.654111 4.379660 4.269157 3.668532 4.344413 19 C 10.347420 8.967277 8.931532 8.917522 9.256035 20 C 7.363535 5.360693 5.283154 4.931261 5.474574 21 C 8.356922 6.405066 6.528742 6.143634 6.764492 22 C 9.233446 7.485488 7.595829 7.341339 7.878813 23 C 9.229296 7.676557 7.630753 7.540172 7.927122 24 C 8.337910 6.830236 6.598497 6.595053 6.865492 25 C 7.362385 5.630360 5.342167 5.233172 5.556345 26 C 3.298426 2.513577 1.523528 2.534453 2.996348 27 C 3.698452 3.578587 2.531648 3.620541 3.664083 28 C 4.368054 4.719049 3.806486 4.768239 4.659174 29 C 4.692144 5.078044 4.349579 5.121791 5.098805 30 C 4.377419 4.391278 3.848008 4.420004 4.640081 31 C 3.687253 3.108497 2.562035 3.122624 3.617294 32 H 3.127963 4.450961 5.212210 6.617684 7.616840 33 H 1.081243 2.861086 3.568686 4.865844 5.897342 34 H 4.335529 2.645418 1.922150 2.490587 3.086365 35 H 4.918215 2.741257 2.168081 1.093866 2.154942 36 H 8.121813 5.739959 5.873592 4.948499 5.670577 37 H 8.604448 6.557666 6.819681 6.309635 7.042759 38 H 10.074236 8.348371 8.558702 8.273513 8.858483 39 H 8.582861 7.287322 6.940328 7.071505 7.207845 40 H 6.806413 5.139033 4.622419 4.606703 4.783158 41 H 3.970065 3.816288 2.721735 3.860950 3.815906 42 H 5.524744 6.125768 5.433381 6.173119 6.063908 43 H 5.035317 5.072336 4.697070 5.094411 5.353366 44 H 2.733563 1.091619 2.187427 2.819840 4.228801 45 H 3.303256 1.091623 2.176916 2.727266 4.170430 46 H 6.043568 4.214330 2.777252 2.166532 1.092312 47 H 6.835093 4.710518 3.511527 2.171883 1.093110 48 H 5.861836 4.238082 2.825265 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027636 2.501792 3.716788 1.401857 22 C 5.975480 4.404657 3.772650 2.451499 2.423131 23 C 6.323198 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241350 5.754904 10.299056 6.765072 27 C 4.871047 7.235789 6.555916 10.538427 7.375727 28 C 6.125459 8.527673 7.908390 11.874843 8.755642 29 C 6.573441 8.982844 8.551300 12.920849 9.549412 30 C 5.867104 8.209154 7.960239 12.736003 9.093682 31 C 4.524967 6.847031 6.606920 11.493038 7.764081 32 H 6.734762 7.891985 7.003006 8.833030 7.088820 33 H 5.726393 7.627628 7.211642 11.268001 8.068064 34 H 2.449425 4.198632 3.183609 7.107947 3.791406 35 H 2.118423 4.258760 4.329378 9.799963 5.699479 36 H 3.490675 1.080480 2.214036 6.603490 2.937947 37 H 4.826446 2.740037 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674065 3.406856 40 H 3.775242 4.030594 2.683483 4.593670 2.150349 41 H 4.889201 7.135494 6.279336 9.776354 6.912616 42 H 7.638201 10.049925 9.628218 13.939483 10.620300 43 H 6.511046 8.766986 8.659815 13.627684 9.867905 44 H 3.387561 5.143036 5.010754 9.886218 6.130935 45 H 2.546519 3.913584 3.528533 8.130968 4.476565 46 H 2.764272 4.797617 4.187034 8.566526 5.081478 47 H 2.690364 4.481623 4.391708 9.422114 5.575192 48 H 3.434141 5.704545 5.400857 10.235459 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788056 2.410887 1.385692 0.000000 26 C 8.037229 9.080060 9.037087 7.928966 6.716747 27 C 8.706967 9.616785 9.374748 8.153599 7.066750 28 C 10.089829 11.000335 10.734779 9.492227 8.429251 29 C 10.846853 11.857056 11.718217 10.530600 9.386333 30 C 10.325549 11.435325 11.459013 10.365919 9.133216 31 C 8.970783 10.103985 10.188217 9.146905 7.882884 32 H 7.861730 8.307943 8.037753 7.274528 6.769155 33 H 9.091141 10.051083 10.100856 9.189811 8.135174 34 H 5.119838 6.011395 5.855899 4.737723 3.548376 35 H 6.800506 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249263 5.271655 5.283901 4.287895 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147714 1.084690 2.156964 3.407005 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143787 1.084240 41 H 8.261562 9.056722 8.683346 7.410333 6.424786 42 H 11.924528 12.923867 12.756463 11.548448 10.425884 43 H 11.052985 12.215003 12.322074 11.275172 10.009871 44 H 7.096890 8.254980 8.566856 7.787633 6.550952 45 H 5.418819 6.521251 6.821032 6.100074 4.907599 46 H 6.437410 7.422768 7.300728 6.143317 4.914387 47 H 6.772014 7.925761 8.079173 7.113928 5.803928 48 H 7.827754 8.929298 8.928948 7.816105 6.534932 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395131 1.384811 32 H 5.647211 5.636836 6.471301 7.242299 7.251125 33 H 3.123080 3.608447 4.018120 4.037100 3.598037 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758812 4.037038 4.994117 5.048801 4.095580 36 H 7.295110 8.311708 9.598271 10.022411 9.203772 37 H 8.338210 9.148790 10.518100 11.161034 10.515386 38 H 10.058918 10.640936 12.026499 12.853678 12.385903 39 H 8.153785 8.194026 9.479204 10.610456 10.587415 40 H 5.895895 6.129877 7.470259 8.476680 8.315504 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164872 1.084471 44 H 2.730383 3.975653 4.912017 4.967095 4.035608 45 H 3.459160 4.487459 5.711463 6.131594 5.426066 46 H 3.320652 3.653163 4.737584 5.443667 5.226035 47 H 4.006112 4.725818 5.640496 5.962561 5.409021 48 H 2.663565 3.188114 3.927904 4.238661 3.852741 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107723 4.159383 0.000000 34 H 4.433067 4.956627 4.914213 0.000000 35 H 2.824329 7.117139 4.793903 3.491828 0.000000 36 H 7.844008 8.692584 8.555344 5.240102 5.202169 37 H 9.137892 8.320859 9.275999 5.648745 6.813217 38 H 11.038860 9.063716 10.896976 7.035385 8.940041 39 H 9.445024 7.327726 9.457017 5.023213 8.080629 40 H 7.124005 6.406600 7.537681 2.760434 5.623166 41 H 3.368442 5.282122 4.153927 3.166233 4.518353 42 H 3.389592 8.028362 4.804095 6.929048 6.056309 43 H 2.135144 8.044046 4.123767 6.554276 4.566892 44 H 2.794777 5.150977 2.700707 3.634142 2.571258 45 H 4.099360 4.583045 3.797441 2.546991 3.019468 46 H 4.247878 7.381633 6.215917 2.660790 3.061638 47 H 4.429017 8.571905 6.826804 3.898463 2.516650 48 H 3.068101 7.874347 5.718250 3.755443 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308837 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957222 4.301649 0.000000 40 H 4.759026 4.297641 4.956935 2.475003 0.000000 41 H 8.212493 8.814417 10.102544 7.348741 5.443064 42 H 11.085499 12.244332 13.925682 11.587156 9.496197 43 H 9.711952 11.159217 13.134149 11.549253 9.234228 44 H 6.034602 7.108945 9.064611 8.301755 6.104140 45 H 4.819522 5.519810 7.341672 6.672044 4.591707 46 H 5.809213 6.874056 8.448860 6.369930 4.033762 47 H 5.372321 6.959515 8.856116 7.532513 5.145984 48 H 6.701103 8.107864 9.919502 8.081791 5.695879 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460744 5.966556 4.514997 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492213 6.400037 6.061604 4.762853 4.396054 47 H 4.894149 6.877862 5.989442 4.917825 4.818019 48 H 3.550420 5.136690 4.551157 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0149352706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2069 697. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000542 -0.000001114 -0.000000610 2 9 -0.000000089 -0.000000156 -0.000000187 3 9 0.000001138 0.000001299 0.000000384 4 8 0.000000658 0.000000210 -0.000000405 5 7 -0.000001136 0.000000086 0.000000859 6 7 -0.000000399 0.000000742 0.000000315 7 7 0.000000112 0.000000890 0.000001540 8 7 -0.000000531 -0.000000031 -0.000001036 9 7 -0.000000496 -0.000000033 -0.000000219 10 6 -0.000000852 0.000000547 0.000001069 11 6 -0.000001278 -0.000000198 0.000001121 12 6 0.000000007 -0.000000584 -0.000000071 13 6 -0.000000543 0.000001129 0.000000040 14 6 0.000000314 -0.000000363 -0.000000542 15 6 0.000000820 -0.000000188 -0.000000363 16 6 0.000001193 -0.000000804 -0.000000079 17 6 -0.000000474 -0.000000708 -0.000000845 18 6 -0.000000164 -0.000000783 -0.000000479 19 6 -0.000000113 -0.000000348 0.000000058 20 6 -0.000000115 -0.000000602 -0.000000032 21 6 -0.000000393 -0.000000842 -0.000000530 22 6 0.000000175 -0.000000974 -0.000000552 23 6 -0.000000514 -0.000000242 0.000000124 24 6 -0.000000058 -0.000000115 0.000000165 25 6 0.000000254 -0.000000262 -0.000000327 26 6 0.000000534 0.000000073 0.000000248 27 6 0.000000526 0.000000723 0.000000393 28 6 0.000000194 0.000001194 0.000000676 29 6 0.000000883 0.000000719 0.000000136 30 6 0.000000358 0.000000427 0.000000180 31 6 0.000000126 0.000000456 0.000000070 32 1 -0.000000978 0.000000849 0.000001201 33 1 -0.000000820 0.000000694 0.000000445 34 1 0.000000092 -0.000000043 0.000000545 35 1 0.000000058 -0.000000416 -0.000000433 36 1 -0.000000214 -0.000001338 -0.000000816 37 1 -0.000000581 -0.000001061 -0.000000587 38 1 -0.000000587 -0.000000927 -0.000000477 39 1 0.000000194 0.000000201 0.000000072 40 1 0.000000196 0.000000062 -0.000000200 41 1 0.000000622 0.000000888 0.000000335 42 1 0.000000729 0.000001022 0.000000426 43 1 0.000000257 0.000000332 0.000000098 44 1 -0.000000544 -0.000000145 -0.000000014 45 1 -0.000000585 -0.000000121 0.000000183 46 1 0.000000827 0.000000123 -0.000000546 47 1 0.000000815 -0.000000364 -0.000000853 48 1 0.000000926 0.000000098 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001540 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 0.000000919 RMS 0.000000153 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 19 111 DE= -2.27D-12 DEPred=-2.22D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00233 0.00259 0.00317 0.00379 0.00780 Eigenvalues --- 0.00920 0.00996 0.01399 0.01514 0.01661 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02213 0.02218 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02304 0.02388 Eigenvalues --- 0.02454 0.02507 0.02631 0.03155 0.04456 Eigenvalues --- 0.04755 0.04931 0.05140 0.05444 0.05566 Eigenvalues --- 0.05620 0.06065 0.06540 0.06874 0.07236 Eigenvalues --- 0.07971 0.08345 0.08985 0.09622 0.12693 Eigenvalues --- 0.14945 0.15263 0.15868 0.15930 0.15963 Eigenvalues --- 0.15986 0.16000 0.16008 0.16008 0.16016 Eigenvalues --- 0.16026 0.16120 0.16126 0.16900 0.18734 Eigenvalues --- 0.19429 0.19734 0.21372 0.21864 0.22044 Eigenvalues --- 0.22304 0.22889 0.22976 0.23616 0.23747 Eigenvalues --- 0.23986 0.24414 0.24605 0.24901 0.24964 Eigenvalues --- 0.25056 0.25148 0.25481 0.25880 0.26755 Eigenvalues --- 0.28295 0.29310 0.30530 0.30727 0.31838 Eigenvalues --- 0.33195 0.33816 0.34067 0.34449 0.34523 Eigenvalues --- 0.34605 0.34725 0.34812 0.35191 0.35340 Eigenvalues --- 0.35421 0.35472 0.35490 0.35501 0.35577 Eigenvalues --- 0.35793 0.35970 0.36187 0.36294 0.37052 Eigenvalues --- 0.39365 0.39762 0.41482 0.42438 0.42770 Eigenvalues --- 0.43211 0.44458 0.45366 0.45628 0.46835 Eigenvalues --- 0.47026 0.47234 0.47496 0.47948 0.48171 Eigenvalues --- 0.48270 0.49085 0.50394 0.51011 0.51868 Eigenvalues --- 0.53043 0.53892 0.54633 0.56365 0.59592 Eigenvalues --- 0.63986 0.67144 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.05234512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33437419D-03 Quartic linear search produced a step of -0.41196. Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.899181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973206 6.686267 2 9 0 -2.017047 10.803563 2.800267 3 9 0 2.367679 9.393035 -0.053803 4 8 0 1.083262 8.432202 4.456983 5 7 0 1.115176 11.191251 5.098503 6 7 0 2.098568 10.919095 5.979720 7 7 0 2.727774 12.578470 4.577372 8 7 0 -0.485003 7.382061 6.489160 9 7 0 3.758855 4.215563 11.981486 10 6 0 3.039450 11.775688 5.626282 11 6 0 1.508623 12.177233 4.271041 12 6 0 -0.112511 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173444 14 6 0 -1.349257 8.335519 4.372093 15 6 0 -1.353009 7.109455 3.452108 16 6 0 -1.469539 7.890086 5.802524 17 6 0 -2.182037 7.279766 8.045878 18 6 0 -0.861748 7.036278 7.768036 19 6 0 2.977926 4.697886 11.268852 20 6 0 0.125391 6.445016 8.681239 21 6 0 -0.112229 6.373117 10.060939 22 6 0 0.817146 5.799493 10.912010 23 6 0 2.015262 5.289626 10.393449 24 6 0 2.268023 5.364701 9.017978 25 6 0 1.329359 5.937644 8.174894 26 6 0 0.057228 9.651100 2.724517 27 6 0 1.174570 9.305661 1.964304 28 6 0 1.282517 9.740927 0.652589 29 6 0 0.310021 10.521385 0.047563 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914876 10.437471 2.104075 32 1 0 3.984008 11.826386 6.150809 33 1 0 0.881856 12.566860 3.480825 34 1 0 0.929520 8.011448 5.323502 35 1 0 -2.212381 8.964084 4.134462 36 1 0 -2.732093 7.071784 8.952310 37 1 0 -1.024548 6.785463 10.479742 38 1 0 0.627200 5.750485 11.978814 39 1 0 3.196458 4.971520 8.617817 40 1 0 1.520111 5.990647 7.108883 41 1 0 1.954786 8.699931 2.408053 42 1 0 0.430101 10.843364 -0.980665 43 1 0 -1.602562 11.481864 0.373419 44 1 0 -0.937593 11.088657 4.821833 45 1 0 -0.264824 10.108361 6.138163 46 1 0 -0.464718 6.500492 3.634445 47 1 0 -2.240788 6.497991 3.633352 48 1 0 -1.355321 7.415916 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431369 3.904230 5.598982 2.832828 0.000000 6 N 5.897993 5.201977 6.229341 3.087752 1.348211 7 N 7.617667 5.368586 5.632445 4.462112 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359407 9 N 9.344969 12.690846 13.175347 9.030890 10.150109 10 C 7.183261 5.873632 6.196102 4.046334 2.079170 11 C 6.594937 4.059618 5.214788 3.773693 1.345978 12 C 4.082278 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714100 3.809497 5.599078 2.948704 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784343 4.085920 5.319627 19 C 8.185960 11.573504 12.272708 7.996026 9.149144 20 C 3.980823 7.627110 9.487869 4.765582 6.028467 21 C 4.697830 8.716337 10.843333 6.088789 7.024721 22 C 6.071532 9.943527 11.643314 6.976342 7.934528 23 C 6.761468 10.213688 11.229749 6.781301 7.979711 24 C 6.292360 9.306072 9.926461 5.622801 7.116180 25 C 4.977435 7.985125 8.984948 4.483999 6.091834 26 C 5.256066 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340744 4.028136 4.679487 29 C 7.827605 3.615557 2.348916 4.940199 5.158390 30 C 6.911248 2.342795 3.606130 4.791650 4.725798 31 C 5.591028 1.354064 4.064782 3.681010 3.695388 32 H 7.961159 6.948738 6.857910 4.775338 3.121048 33 H 6.793480 3.460638 4.977392 4.253099 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193155 35 H 2.838204 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230843 10.606883 6.051085 6.828126 37 H 4.422071 8.723790 11.369354 6.590010 7.276477 38 H 6.770048 10.806080 12.691782 7.998596 8.785143 39 H 7.118076 9.748705 9.769016 5.809859 7.443276 40 H 4.919148 7.364769 7.974879 3.631061 5.590338 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349195 2.553719 4.506499 5.761040 5.458660 44 H 4.156942 2.309379 6.129584 3.357636 2.073869 45 H 3.483360 3.833424 6.766256 2.730057 2.039104 46 H 4.209356 4.649946 5.476537 2.608509 5.161661 47 H 3.466500 4.391131 6.573764 3.933046 5.952801 48 H 4.608312 3.474435 4.879198 3.346278 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401526 0.000000 9 N 9.149595 11.217052 7.629068 0.000000 10 C 1.320579 1.357134 5.698270 9.902608 0.000000 11 C 2.202392 1.319529 5.646971 11.309408 2.083590 12 C 2.426118 3.598539 3.370293 10.045088 3.464986 13 C 3.299061 4.401201 2.971500 10.015626 4.285090 14 C 4.598568 5.887864 2.477497 10.048369 5.715636 15 C 5.728488 6.915860 3.170400 10.356450 6.767160 16 C 4.683768 6.410879 1.303407 8.889195 5.954825 17 C 5.986427 8.013304 2.305159 7.757097 7.302854 18 C 5.199790 7.333546 1.377326 6.859997 6.501420 19 C 8.212895 10.341281 6.483990 1.162038 9.051943 20 C 5.586503 7.825176 2.460863 5.391118 6.800042 21 C 6.496914 8.754514 3.730218 4.829993 7.667270 22 C 7.223562 9.472733 4.874599 3.508029 8.282056 23 C 7.153941 9.352095 5.086559 2.591445 8.114422 24 C 6.333326 8.483443 4.247801 3.510766 7.293795 25 C 5.497757 7.681035 2.867045 4.833027 6.595649 26 C 4.046138 4.374286 4.428893 11.355113 4.672019 27 C 4.424987 4.466748 5.189291 11.529595 4.794673 28 C 5.516552 5.054140 6.538650 12.845458 5.653732 29 C 6.208668 5.531391 7.209826 13.931129 6.336021 30 C 5.945535 5.452623 6.688143 13.797029 6.243188 31 C 4.932892 4.895913 5.361836 12.574543 5.462001 32 H 2.099364 2.149293 6.311780 9.590209 1.081614 33 H 3.231098 2.147082 6.148214 12.258978 3.143907 34 H 3.201829 4.964687 1.937979 8.169616 4.325850 35 H 5.080485 6.137188 3.321330 10.944400 6.141039 36 H 6.853713 8.903584 3.348550 7.711440 8.154746 37 H 6.862286 9.081675 4.070845 5.633877 8.060676 38 H 8.054104 10.286649 5.833981 3.487585 9.081668 39 H 6.598376 8.626155 4.888256 3.493140 7.434422 40 H 5.089128 7.160057 2.518049 5.648465 6.162240 41 H 4.207395 4.510711 4.934044 10.724497 4.581896 42 H 7.157967 6.259526 8.283498 14.934046 7.164474 43 H 6.741341 6.134131 7.447121 14.706839 7.016208 44 H 3.253879 3.964117 4.089458 10.979830 4.115340 45 H 2.503601 4.182481 2.757606 9.222770 3.736339 46 H 5.620926 6.929858 2.987804 9.629775 6.638848 47 H 6.624320 7.908856 3.466987 10.530743 7.727015 48 H 6.082200 6.931859 4.177765 11.319926 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370256 1.552563 0.000000 14 C 4.789202 2.543793 1.564304 0.000000 15 C 5.877241 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519974 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654101 4.379654 4.269155 3.668532 4.344414 19 C 10.347408 8.967273 8.931530 8.917521 9.256034 20 C 7.363525 5.360688 5.283152 4.931261 5.474574 21 C 8.356904 6.405056 6.528736 6.143633 6.764494 22 C 9.233428 7.485479 7.595825 7.341338 7.878815 23 C 9.229285 7.676553 7.630751 7.540172 7.927122 24 C 8.337907 6.830237 6.598498 6.595053 6.865490 25 C 7.362383 5.630361 5.342168 5.233172 5.556344 26 C 3.298429 2.513576 1.523527 2.534455 2.996350 27 C 3.698453 3.578584 2.531648 3.620542 3.664087 28 C 4.368055 4.719047 3.806486 4.768241 4.659179 29 C 4.692147 5.078044 4.349579 5.121794 5.098809 30 C 4.377423 4.391278 3.848008 4.420006 4.640085 31 C 3.687256 3.108497 2.562035 3.122626 3.617297 32 H 3.127963 4.450961 5.212207 6.617681 7.616835 33 H 1.081243 2.861086 3.568689 4.865848 5.897348 34 H 4.335528 2.645418 1.922151 2.490588 3.086365 35 H 4.918216 2.741257 2.168082 1.093867 2.154942 36 H 8.121795 5.739947 5.873587 4.948499 5.670583 37 H 8.604424 6.557652 6.819673 6.309634 7.042762 38 H 10.074214 8.348359 8.558695 8.273512 8.858485 39 H 8.582864 7.287327 6.940331 7.071506 7.207842 40 H 6.806419 5.139039 4.622423 4.606704 4.783153 41 H 3.970065 3.816286 2.721735 3.860952 3.815910 42 H 5.524747 6.125767 5.433380 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353368 44 H 2.733559 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176916 2.727264 4.170429 46 H 6.043569 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238082 2.825265 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609001 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229086 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299052 6.765069 27 C 4.871047 7.235786 6.555913 10.538420 7.375723 28 C 6.125460 8.527671 7.908387 11.874836 8.755638 29 C 6.573442 8.982844 8.551299 12.920843 9.549410 30 C 5.867106 8.209154 7.960239 12.736000 9.093681 31 C 4.524969 6.847030 6.606920 11.493036 7.764080 32 H 6.734755 7.891967 7.002993 8.833011 7.088804 33 H 5.726392 7.627616 7.211635 11.267992 8.068056 34 H 2.449423 4.198628 3.183606 7.107943 3.791402 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603490 2.937946 37 H 4.826445 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181863 5.880759 4.631888 2.674064 3.406856 40 H 3.775241 4.030594 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776346 6.912611 42 H 7.638203 10.049925 9.628217 13.939477 10.620298 43 H 6.511048 8.766986 8.659815 13.627681 9.867904 44 H 3.387561 5.143029 5.010752 9.886217 6.130933 45 H 2.546514 3.913570 3.528527 8.130968 4.476561 46 H 2.764273 4.797624 4.187037 8.566526 5.081480 47 H 2.690365 4.481630 4.391711 9.422114 5.575193 48 H 3.434141 5.704549 5.400858 10.235459 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080055 9.037083 7.928965 6.716747 27 C 8.706960 9.616777 9.374742 8.153596 7.066748 28 C 10.089822 11.000327 10.734773 9.492224 8.429248 29 C 10.846848 11.857050 11.718212 10.530598 9.386332 30 C 10.325546 11.435320 11.459011 10.365919 9.133217 31 C 8.970779 10.103982 10.188215 9.146906 7.882884 32 H 7.861705 8.307917 8.037735 7.274519 6.769148 33 H 9.091125 10.051068 10.100848 9.189811 8.135174 34 H 5.119831 6.011389 5.855896 4.737722 3.548376 35 H 6.800505 8.070181 8.399377 7.541770 6.166713 36 H 2.929314 4.249264 5.271655 5.283900 4.287895 37 H 1.085243 2.133267 3.389015 3.872510 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056713 8.683340 7.410330 6.424783 42 H 11.924523 12.923860 12.756458 11.548445 10.425882 43 H 11.052982 12.215000 12.322072 11.275172 10.009872 44 H 7.096884 8.254975 8.566855 7.787636 6.550956 45 H 5.418810 6.521243 6.821031 6.100078 4.907604 46 H 6.437414 7.422771 7.300729 6.143315 4.914386 47 H 6.772018 7.925763 8.079173 7.113925 5.803925 48 H 7.827756 8.929299 8.928948 7.816103 6.534930 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647207 5.636827 6.471292 7.242294 7.251124 33 H 3.123087 3.608454 4.018128 4.037109 3.598045 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048806 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338203 9.148781 10.518092 11.161028 10.515381 38 H 10.058911 10.640926 12.026490 12.853670 12.385898 39 H 8.153786 8.194025 9.479202 10.610456 10.587416 40 H 5.895898 6.129878 7.470260 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967091 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320652 3.653164 4.737585 5.443668 5.226035 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663568 3.188120 3.927911 4.238667 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504168 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956620 4.914216 0.000000 35 H 2.824333 7.117138 4.793906 3.491829 0.000000 36 H 7.844007 8.692563 8.555328 5.240097 5.202169 37 H 9.137887 8.320829 9.275978 5.648737 6.813216 38 H 11.038854 9.063684 10.896956 7.035377 8.940039 39 H 9.445026 7.327724 9.457022 5.023215 8.080630 40 H 7.124009 6.406602 7.537689 2.760438 5.623166 41 H 3.368442 5.282110 4.153933 3.166231 4.518356 42 H 3.389593 8.028357 4.804104 6.929047 6.056313 43 H 2.135144 8.044047 4.123775 6.554277 4.566896 44 H 2.794775 5.150978 2.700701 3.634143 2.571258 45 H 4.099359 4.583049 3.797439 2.546993 3.019464 46 H 4.247879 7.381626 6.215922 2.660790 3.061638 47 H 4.429021 8.571900 6.826811 3.898463 2.516651 48 H 3.068103 7.874345 5.718258 3.755443 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308839 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298469 4.957221 4.301647 0.000000 40 H 4.759025 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814407 10.102534 7.348739 5.443066 42 H 11.085499 12.244325 13.925674 11.587155 9.496198 43 H 9.711952 11.159213 13.134144 11.549254 9.234231 44 H 6.034594 7.108936 9.064603 8.301761 6.104147 45 H 4.819506 5.519795 7.341662 6.672053 4.591716 46 H 5.809221 6.874061 8.448864 6.369927 4.033758 47 H 5.372330 6.959521 8.856120 7.532507 5.145977 48 H 6.701108 8.107867 9.919504 8.081789 5.695876 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492215 6.400038 6.061604 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917826 4.818017 48 H 3.550426 5.136696 4.551159 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154438644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3133 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000176 -0.000000982 -0.000000746 2 9 -0.000000030 -0.000000155 -0.000000129 3 9 0.000000963 0.000001345 0.000000515 4 8 0.000000242 0.000000265 0.000000193 5 7 -0.000000528 0.000000200 0.000000588 6 7 -0.000000665 0.000000334 0.000000710 7 7 -0.000000655 0.000000708 0.000001205 8 7 0.000000010 -0.000000279 -0.000000424 9 7 -0.000000241 -0.000000184 0.000000036 10 6 -0.000000920 0.000000678 0.000000977 11 6 -0.000000799 0.000000490 0.000000862 12 6 -0.000000370 -0.000000122 0.000000239 13 6 0.000000029 0.000000232 0.000000046 14 6 0.000000201 -0.000000243 -0.000000363 15 6 0.000000808 -0.000000083 -0.000000548 16 6 0.000000301 -0.000000521 -0.000000453 17 6 -0.000000300 -0.000001034 -0.000000719 18 6 -0.000000120 -0.000000652 -0.000000496 19 6 -0.000000417 -0.000000171 -0.000000236 20 6 -0.000000136 -0.000000595 -0.000000273 21 6 -0.000000401 -0.000000769 -0.000000385 22 6 -0.000000283 -0.000000827 -0.000000367 23 6 -0.000000169 -0.000000380 -0.000000075 24 6 0.000000060 -0.000000082 0.000000008 25 6 0.000000146 -0.000000290 -0.000000245 26 6 0.000000299 0.000000350 0.000000141 27 6 0.000000517 0.000000762 0.000000305 28 6 0.000000602 0.000001009 0.000000451 29 6 0.000000609 0.000000846 0.000000287 30 6 0.000000370 0.000000451 0.000000133 31 6 0.000000244 0.000000220 0.000000049 32 1 -0.000000986 0.000000787 0.000001249 33 1 -0.000000607 0.000000465 0.000000704 34 1 0.000000182 0.000000194 -0.000000017 35 1 0.000000125 -0.000000473 -0.000000461 36 1 -0.000000319 -0.000001343 -0.000000849 37 1 -0.000000596 -0.000001115 -0.000000565 38 1 -0.000000663 -0.000000946 -0.000000404 39 1 0.000000211 0.000000227 0.000000016 40 1 0.000000271 0.000000063 -0.000000164 41 1 0.000000586 0.000000876 0.000000342 42 1 0.000000731 0.000001034 0.000000384 43 1 0.000000299 0.000000325 0.000000076 44 1 -0.000000486 -0.000000229 0.000000102 45 1 -0.000000560 -0.000000191 0.000000143 46 1 0.000000858 0.000000079 -0.000000477 47 1 0.000000863 -0.000000337 -0.000000849 48 1 0.000000905 0.000000061 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000548 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 0.000000031 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 19 112 DE= 2.18D-11 DEPred=-1.90D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00246 0.00312 0.00362 0.00778 Eigenvalues --- 0.00927 0.01007 0.01390 0.01534 0.01659 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02185 0.02194 Eigenvalues --- 0.02208 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02303 0.02400 Eigenvalues --- 0.02443 0.02502 0.02630 0.03155 0.04470 Eigenvalues --- 0.04762 0.04875 0.05153 0.05454 0.05572 Eigenvalues --- 0.05623 0.06088 0.06569 0.06904 0.07343 Eigenvalues --- 0.08033 0.08345 0.08978 0.09633 0.12716 Eigenvalues --- 0.14980 0.15378 0.15884 0.15930 0.15964 Eigenvalues --- 0.15990 0.16001 0.16008 0.16010 0.16015 Eigenvalues --- 0.16024 0.16119 0.16123 0.16895 0.18806 Eigenvalues --- 0.19416 0.19873 0.21315 0.21926 0.21967 Eigenvalues --- 0.22260 0.22878 0.22987 0.23608 0.23739 Eigenvalues --- 0.23987 0.24541 0.24648 0.24921 0.24971 Eigenvalues --- 0.25056 0.25148 0.25494 0.25876 0.26801 Eigenvalues --- 0.28325 0.29303 0.30554 0.30763 0.31971 Eigenvalues --- 0.33302 0.33868 0.34135 0.34450 0.34522 Eigenvalues --- 0.34613 0.34726 0.34812 0.35239 0.35340 Eigenvalues --- 0.35420 0.35473 0.35490 0.35504 0.35581 Eigenvalues --- 0.35794 0.35969 0.36218 0.36312 0.37013 Eigenvalues --- 0.39342 0.39786 0.41452 0.42433 0.42678 Eigenvalues --- 0.43250 0.44455 0.45587 0.45687 0.46830 Eigenvalues --- 0.47017 0.47274 0.47573 0.47995 0.48183 Eigenvalues --- 0.48335 0.49110 0.50351 0.51302 0.52358 Eigenvalues --- 0.53068 0.53883 0.54608 0.56388 0.59588 Eigenvalues --- 0.63962 0.67373 1.26643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.02307376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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-0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.916895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686266 2 9 0 -2.017048 10.803560 2.800266 3 9 0 2.367686 9.393042 -0.053799 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115170 11.191255 5.098503 6 7 0 2.098571 10.919095 5.979709 7 7 0 2.727758 12.578486 4.577371 8 7 0 -0.485002 7.382058 6.489160 9 7 0 3.758849 4.215553 11.981486 10 6 0 3.039446 11.775695 5.626271 11 6 0 1.508606 12.177247 4.271047 12 6 0 -0.112513 10.433354 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335516 4.372092 15 6 0 -1.353001 7.109451 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977921 4.697878 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112218 6.373139 10.060942 22 6 0 0.817156 5.799513 10.912013 23 6 0 2.015259 5.289620 10.393449 24 6 0 2.268009 5.364672 9.017976 25 6 0 1.329347 5.937617 8.174891 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964307 28 6 0 1.282522 9.740931 0.652592 29 6 0 0.310025 10.521387 0.047565 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437471 2.104076 32 1 0 3.984008 11.826392 6.150791 33 1 0 0.881831 12.566879 3.480840 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212380 8.964077 4.134459 36 1 0 -2.732091 7.071783 8.952310 37 1 0 -1.024527 6.785507 10.479746 38 1 0 0.627219 5.750523 11.978820 39 1 0 3.196435 4.971471 8.617813 40 1 0 1.520090 5.990602 7.108877 41 1 0 1.954790 8.699936 2.408057 42 1 0 0.430105 10.843367 -0.980663 43 1 0 -1.602560 11.481862 0.373419 44 1 0 -0.937598 11.088653 4.821835 45 1 0 -0.264825 10.108360 6.138165 46 1 0 -0.464709 6.500489 3.634450 47 1 0 -2.240780 6.497987 3.633348 48 1 0 -1.355307 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904227 5.598980 2.832830 0.000000 6 N 5.897995 5.201973 6.229325 3.087745 1.348211 7 N 7.617664 5.368579 5.632445 4.462119 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359410 9 N 9.344968 12.690848 13.175349 9.030892 10.150119 10 C 7.183262 5.873626 6.196087 4.046333 2.079170 11 C 6.594930 4.059612 5.214797 3.773703 1.345978 12 C 4.082273 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875586 2.435920 3.841394 15 C 3.714103 3.809501 5.599078 2.948701 5.046147 16 C 1.736434 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987028 5.904094 18 C 2.541439 6.340811 8.784343 4.085920 5.319629 19 C 8.185959 11.573505 12.272709 7.996028 9.149153 20 C 3.980823 7.627110 9.487869 4.765582 6.028471 21 C 4.697831 8.716330 10.843326 6.088782 7.024708 22 C 6.071533 9.943522 11.643309 6.976337 7.934519 23 C 6.761467 10.213690 11.229750 6.781303 7.979719 24 C 6.292359 9.306080 9.926469 5.622812 7.116205 25 C 4.977434 7.985133 8.984957 4.484010 6.091859 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028135 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158386 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591027 1.354064 4.064782 3.681010 3.695384 32 H 7.961162 6.948732 6.857889 4.775333 3.121048 33 H 6.793470 3.460632 4.977417 4.253114 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280772 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606882 6.051085 6.828125 37 H 4.422073 8.723776 11.369341 6.589997 7.276448 38 H 6.770049 10.806071 12.691772 7.998587 8.785125 39 H 7.118074 9.748719 9.769031 5.809875 7.443313 40 H 4.919145 7.364784 7.974895 3.631084 5.590381 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458656 44 H 4.156935 2.309379 6.129584 3.357636 2.073868 45 H 3.483357 3.833426 6.766256 2.730058 2.039104 46 H 4.209356 4.649951 5.476542 2.608507 5.161662 47 H 3.466506 4.391132 6.573762 3.933045 5.952801 48 H 4.608316 3.474440 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149608 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902628 0.000000 11 C 2.202392 1.319530 5.646975 11.309423 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299055 4.401202 2.971500 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356445 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986431 8.013304 2.305159 7.757095 7.302858 18 C 5.199795 7.333551 1.377326 6.859996 6.501426 19 C 8.212907 10.341300 6.483990 1.162038 9.051961 20 C 5.586511 7.825185 2.460863 5.391117 6.800052 21 C 6.496904 8.754503 3.730216 4.829993 7.667261 22 C 7.223556 9.472727 4.874597 3.508028 8.282052 23 C 7.153952 9.352111 5.086559 2.591445 8.114438 24 C 6.333355 8.483480 4.247803 3.510765 7.293832 25 C 5.497786 7.681070 2.867048 4.833027 6.595685 26 C 4.046128 4.374284 4.428893 11.355114 4.672010 27 C 4.424973 4.466749 5.189291 11.529596 4.794662 28 C 5.516538 5.054138 6.538650 12.845460 5.653719 29 C 6.208656 5.531386 7.209826 13.931130 6.336007 30 C 5.945526 5.452616 6.688143 13.797031 6.243177 31 C 4.932884 4.895907 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311786 9.590233 1.081614 33 H 3.231099 2.147082 6.148218 12.258991 3.143907 34 H 3.201826 4.964694 1.937980 8.169617 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853718 8.903584 3.348550 7.711437 8.154750 37 H 6.862261 9.081645 4.070841 5.633877 8.060650 38 H 8.054088 10.286631 5.833979 3.487585 9.081652 39 H 6.598419 8.626210 4.888259 3.493139 7.434476 40 H 5.089175 7.160111 2.518054 5.648465 6.162294 41 H 4.207380 4.510715 4.934044 10.724499 4.581886 42 H 7.157954 6.259520 8.283498 14.934047 7.164460 43 H 6.741333 6.134122 7.447121 14.706841 7.016197 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503606 4.182481 2.757607 9.222772 3.736342 46 H 5.620919 6.929863 2.987799 9.629766 6.638845 47 H 6.624317 7.908857 3.466987 10.530739 7.727013 48 H 6.082190 6.931857 4.177761 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671084 18 C 6.654103 4.379653 4.269154 3.668532 4.344413 19 C 10.347422 8.967276 8.931531 8.917520 9.256029 20 C 7.363530 5.360688 5.283152 4.931260 5.474572 21 C 8.356891 6.405043 6.528729 6.143630 6.764494 22 C 9.233419 7.485469 7.595819 7.341336 7.878814 23 C 9.229297 7.676555 7.630752 7.540171 7.927117 24 C 8.337938 6.830251 6.598507 6.595055 6.865482 25 C 7.362413 5.630377 5.342178 5.233174 5.556336 26 C 3.298432 2.513575 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531647 3.620542 3.664088 28 C 4.368062 4.719047 3.806485 4.768240 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568697 4.865851 5.897357 34 H 4.335536 2.645418 1.922152 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121791 5.739944 5.873586 4.948500 5.670584 37 H 8.604393 6.557626 6.819658 6.309629 7.042765 38 H 10.074194 8.348342 8.558685 8.273509 8.858486 39 H 8.582910 7.287350 6.940346 7.071509 7.207831 40 H 6.806467 5.139068 4.622443 4.606708 4.783141 41 H 3.970076 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125768 5.433380 6.173121 6.063914 43 H 5.035317 5.072337 4.697070 5.094413 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214328 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871046 7.235786 6.555913 10.538422 7.375723 28 C 6.125459 8.527670 7.908387 11.874837 8.755638 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867106 8.209153 7.960239 12.736001 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734758 7.891974 7.003001 8.833033 7.088817 33 H 5.726392 7.627609 7.211635 11.268005 8.068060 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030589 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387558 5.143024 5.010749 9.886219 6.130932 45 H 2.546514 3.913567 3.528525 8.130970 4.476561 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690367 4.481635 4.391712 9.422110 5.575193 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037085 7.928974 6.716756 27 C 8.706953 9.616772 9.374743 8.153604 7.066757 28 C 10.089815 11.000321 10.734774 9.492232 8.429257 29 C 10.846841 11.857045 11.718214 10.530607 9.386341 30 C 10.325539 11.435315 11.459012 10.365927 9.133225 31 C 8.970772 10.103976 10.188217 9.146914 7.882893 32 H 7.861699 8.307915 8.037755 7.274560 6.769186 33 H 9.091111 10.051058 10.100858 9.189840 8.135202 34 H 5.119825 6.011383 5.855897 4.737732 3.548387 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394915 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683341 7.410339 6.424793 42 H 11.924517 12.923855 12.756460 11.548453 10.425891 43 H 11.052975 12.214994 12.322073 11.275180 10.009880 44 H 7.096870 8.254964 8.566857 7.787648 6.550969 45 H 5.418795 6.521232 6.821033 6.100093 4.907621 46 H 6.437411 7.422767 7.300721 6.143303 4.914373 47 H 6.772025 7.925768 8.079170 7.113916 5.803915 48 H 7.827755 8.929297 8.928942 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471273 7.242276 7.251110 33 H 3.123099 3.608475 4.018149 4.037124 3.598052 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598269 10.022410 9.203771 37 H 8.338189 9.148768 10.518078 11.161014 10.515367 38 H 10.058901 10.640916 12.026480 12.853661 12.385888 39 H 8.153801 8.194040 9.479217 10.610470 10.587430 40 H 5.895915 6.129896 7.470276 8.476697 8.315522 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320656 3.653169 4.737590 5.443674 5.226041 47 H 4.006114 4.725822 5.640501 5.962566 5.409026 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956620 4.914227 0.000000 35 H 2.824334 7.117139 4.793906 3.491830 0.000000 36 H 7.844006 8.692571 8.555320 5.240097 5.202169 37 H 9.137873 8.320805 9.275945 5.648724 6.813211 38 H 11.038845 9.063671 10.896936 7.035369 8.940036 39 H 9.445040 7.327783 9.457067 5.023229 8.080634 40 H 7.124025 6.406658 7.537735 2.760463 5.623171 41 H 3.368442 5.282094 4.153956 3.166231 4.518356 42 H 3.389593 8.028338 4.804119 6.929047 6.056313 43 H 2.135144 8.044034 4.123775 6.554277 4.566896 44 H 2.794775 5.150980 2.700693 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247884 7.381620 6.215936 2.660787 3.061638 47 H 4.429022 8.571897 6.826816 3.898463 2.516649 48 H 3.068106 7.874333 5.718268 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957221 4.301647 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814394 10.102524 7.348755 5.443085 42 H 11.085499 12.244312 13.925664 11.587169 9.496213 43 H 9.711951 11.159199 13.134134 11.549267 9.234245 44 H 6.034589 7.108909 9.064586 8.301782 6.104172 45 H 4.819503 5.519767 7.341644 6.672077 4.591747 46 H 5.809219 6.874061 8.448862 6.369912 4.033740 47 H 5.372335 6.959534 8.856129 7.532493 5.145958 48 H 6.701109 8.107868 9.919503 8.081778 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190333 6.075223 1.773787 0.000000 46 H 3.492219 6.400044 6.061610 4.762852 4.396053 47 H 4.894153 6.877867 5.989447 4.917825 4.818019 48 H 3.550421 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153403275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2630 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000047 -0.000000988 -0.000000771 2 9 -0.000000031 -0.000000154 -0.000000080 3 9 0.000000847 0.000001391 0.000000594 4 8 0.000000092 0.000000323 0.000000344 5 7 -0.000000398 0.000000140 0.000000718 6 7 -0.000000814 0.000000390 0.000000641 7 7 -0.000000864 0.000000766 0.000001100 8 7 0.000000146 -0.000000422 -0.000000263 9 7 -0.000000251 -0.000000189 0.000000032 10 6 -0.000000868 0.000000570 0.000001100 11 6 -0.000000649 0.000000576 0.000000723 12 6 -0.000000428 0.000000102 0.000000295 13 6 0.000000248 -0.000000137 0.000000024 14 6 0.000000264 -0.000000172 -0.000000323 15 6 0.000000753 -0.000000095 -0.000000599 16 6 -0.000000036 -0.000000524 -0.000000493 17 6 -0.000000209 -0.000001095 -0.000000633 18 6 -0.000000111 -0.000000582 -0.000000596 19 6 -0.000000213 -0.000000272 -0.000000044 20 6 -0.000000178 -0.000000544 -0.000000394 21 6 -0.000000419 -0.000000836 -0.000000340 22 6 -0.000000570 -0.000000684 -0.000000299 23 6 -0.000000135 -0.000000393 -0.000000194 24 6 0.000000094 -0.000000089 -0.000000149 25 6 0.000000095 -0.000000179 -0.000000250 26 6 0.000000218 0.000000435 0.000000090 27 6 0.000000512 0.000000763 0.000000270 28 6 0.000000800 0.000000930 0.000000320 29 6 0.000000545 0.000000884 0.000000345 30 6 0.000000372 0.000000452 0.000000123 31 6 0.000000258 0.000000144 0.000000034 32 1 -0.000000938 0.000000795 0.000001267 33 1 -0.000000582 0.000000430 0.000000745 34 1 0.000000203 0.000000255 -0.000000149 35 1 0.000000172 -0.000000424 -0.000000460 36 1 -0.000000369 -0.000001295 -0.000000851 37 1 -0.000000592 -0.000001127 -0.000000558 38 1 -0.000000652 -0.000000953 -0.000000363 39 1 0.000000242 0.000000209 0.000000005 40 1 0.000000294 0.000000035 -0.000000155 41 1 0.000000566 0.000000887 0.000000358 42 1 0.000000741 0.000001042 0.000000371 43 1 0.000000309 0.000000324 0.000000066 44 1 -0.000000515 -0.000000215 0.000000145 45 1 -0.000000538 -0.000000272 0.000000091 46 1 0.000000867 0.000000088 -0.000000470 47 1 0.000000878 -0.000000344 -0.000000840 48 1 0.000000891 0.000000056 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000031 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= -3.32D-11 DEPred=-3.92D-12 R= 8.48D+00 Trust test= 8.48D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00256 0.00311 0.00371 0.00778 Eigenvalues --- 0.00932 0.01007 0.01385 0.01534 0.01660 Eigenvalues --- 0.01805 0.01889 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02213 0.02218 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02304 0.02395 Eigenvalues --- 0.02445 0.02502 0.02631 0.03157 0.04451 Eigenvalues --- 0.04755 0.04842 0.05145 0.05449 0.05567 Eigenvalues --- 0.05623 0.06078 0.06572 0.06887 0.07352 Eigenvalues --- 0.07985 0.08346 0.08972 0.09621 0.12723 Eigenvalues --- 0.14920 0.15259 0.15881 0.15928 0.15963 Eigenvalues --- 0.15986 0.16000 0.16008 0.16008 0.16015 Eigenvalues --- 0.16022 0.16117 0.16126 0.16897 0.18775 Eigenvalues --- 0.19424 0.19866 0.21308 0.21816 0.21913 Eigenvalues --- 0.22256 0.22823 0.22988 0.23614 0.23739 Eigenvalues --- 0.23984 0.24499 0.24621 0.24918 0.24972 Eigenvalues --- 0.25055 0.25146 0.25488 0.25876 0.26727 Eigenvalues --- 0.28315 0.29299 0.30549 0.30752 0.31880 Eigenvalues --- 0.33241 0.33819 0.34092 0.34448 0.34523 Eigenvalues --- 0.34609 0.34729 0.34812 0.35203 0.35340 Eigenvalues --- 0.35421 0.35472 0.35489 0.35503 0.35577 Eigenvalues --- 0.35794 0.35971 0.36196 0.36301 0.37002 Eigenvalues --- 0.39374 0.39759 0.41456 0.42421 0.42703 Eigenvalues --- 0.43231 0.44436 0.45387 0.45631 0.46828 Eigenvalues --- 0.47015 0.47273 0.47508 0.47993 0.48182 Eigenvalues --- 0.48296 0.49112 0.50348 0.51112 0.51736 Eigenvalues --- 0.53053 0.53870 0.54603 0.56342 0.59595 Eigenvalues --- 0.64006 0.67331 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.30415843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28638714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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-0.00000 -0.00000 0.00158 D121 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.037811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973204 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191253 5.098503 6 7 0 2.098569 10.919094 5.979715 7 7 0 2.727767 12.578478 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758852 4.215559 11.981486 10 6 0 3.039448 11.775690 5.626278 11 6 0 1.508615 12.177241 4.271045 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469538 7.890085 5.802523 17 6 0 -2.182037 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977924 4.697882 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112222 6.373131 10.060941 22 6 0 0.817152 5.799506 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268015 5.364684 9.017977 25 6 0 1.329352 5.937627 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914876 10.437470 2.104076 32 1 0 3.984008 11.826388 6.150803 33 1 0 0.881845 12.566871 3.480833 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024535 6.785490 10.479744 38 1 0 0.627211 5.750509 11.978818 39 1 0 3.196445 4.971491 8.617815 40 1 0 1.520098 5.990619 7.108879 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430101 10.843366 -0.980665 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937595 11.088656 4.821833 45 1 0 -0.264826 10.108362 6.138164 46 1 0 -0.464713 6.500490 3.634448 47 1 0 -2.240783 6.497989 3.633349 48 1 0 -1.355312 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201975 6.229333 3.087747 1.348211 7 N 7.617666 5.368585 5.632447 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359408 9 N 9.344968 12.690846 13.175349 9.030892 10.150113 10 C 7.183261 5.873630 6.196096 4.046333 2.079170 11 C 6.594935 4.059617 5.214793 3.773698 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948703 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573504 12.272710 7.996027 9.149148 20 C 3.980823 7.627109 9.487869 4.765582 6.028469 21 C 4.697830 8.716332 10.843329 6.088784 7.024712 22 C 6.071532 9.943523 11.643312 6.976339 7.934522 23 C 6.761467 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306076 9.926467 5.622808 7.116194 25 C 4.977434 7.985129 8.984955 4.484006 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642862 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961160 6.948736 6.857901 4.775334 3.121048 33 H 6.793477 3.460638 4.977405 4.253106 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828127 37 H 4.422072 8.723780 11.369347 6.590002 7.276459 38 H 6.770049 10.806074 12.691777 7.998591 8.785131 39 H 7.118074 9.748713 9.769026 5.809869 7.443297 40 H 4.919146 7.364778 7.974890 3.631075 5.590363 41 H 6.557861 4.511602 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458659 44 H 4.156941 2.309378 6.129582 3.357636 2.073869 45 H 3.483359 3.833424 6.766256 2.730058 2.039104 46 H 4.209355 4.649949 5.476541 2.608509 5.161662 47 H 3.466503 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401529 0.000000 9 N 9.149600 11.217060 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902616 0.000000 11 C 2.202393 1.319529 5.646973 11.309415 2.083590 12 C 2.426118 3.598539 3.370294 10.045090 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285088 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728483 6.915861 3.170399 10.356447 6.767158 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986429 8.013304 2.305159 7.757096 7.302857 18 C 5.199792 7.333548 1.377326 6.859996 6.501422 19 C 8.212900 10.341289 6.483990 1.162038 9.051950 20 C 5.586506 7.825180 2.460863 5.391117 6.800045 21 C 6.496905 8.754506 3.730217 4.829993 7.667262 22 C 7.223556 9.472727 4.874598 3.508028 8.282050 23 C 7.153945 9.352101 5.086559 2.591445 8.114428 24 C 6.333342 8.483463 4.247802 3.510765 7.293815 25 C 5.497773 7.681054 2.867047 4.833027 6.595668 26 C 4.046133 4.374286 4.428893 11.355114 4.672015 27 C 4.424980 4.466750 5.189292 11.529596 4.794668 28 C 5.516546 5.054142 6.538650 12.845460 5.653727 29 C 6.208663 5.531391 7.209826 13.931130 6.336016 30 C 5.945531 5.452622 6.688143 13.797030 6.243185 31 C 4.932889 4.895912 5.361836 12.574544 5.461998 32 H 2.099364 2.149293 6.311781 9.590218 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201825 4.964689 1.937980 8.169617 4.325849 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903585 3.348550 7.711438 8.154748 37 H 6.862268 9.081655 4.070842 5.633877 8.060657 38 H 8.054092 10.286635 5.833980 3.487585 9.081655 39 H 6.598400 8.626185 4.888258 3.493140 7.434451 40 H 5.089156 7.160088 2.518052 5.648465 6.162270 41 H 4.207387 4.510713 4.934044 10.724499 4.581891 42 H 7.157961 6.259526 8.283498 14.934047 7.164469 43 H 6.741338 6.134129 7.447121 14.706840 7.016204 44 H 3.253880 3.964115 4.089459 10.979832 4.115340 45 H 2.503603 4.182481 2.757607 9.222772 3.736340 46 H 5.620922 6.929861 2.987801 9.629769 6.638846 47 H 6.624318 7.908857 3.466988 10.530741 7.727014 48 H 6.082194 6.931858 4.177763 11.319922 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654102 4.379654 4.269154 3.668531 4.344413 19 C 10.347415 8.967275 8.931530 8.917521 9.256031 20 C 7.363528 5.360689 5.283152 4.931260 5.474573 21 C 8.356895 6.405049 6.528732 6.143631 6.764494 22 C 9.233421 7.485473 7.595821 7.341337 7.878814 23 C 9.229290 7.676555 7.630752 7.540171 7.927119 24 C 8.337924 6.830246 6.598503 6.595054 6.865486 25 C 7.362400 5.630371 5.342174 5.233173 5.556339 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121793 5.098810 30 C 4.377424 4.391278 3.848008 4.420006 4.640085 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617679 7.616831 33 H 1.081244 2.861085 3.568694 4.865851 5.897354 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121795 5.739947 5.873587 4.948500 5.670583 37 H 8.604404 6.557636 6.819664 6.309631 7.042764 38 H 10.074201 8.348349 8.558689 8.273510 8.858486 39 H 8.582890 7.287342 6.940340 7.071508 7.207836 40 H 6.806447 5.139058 4.622435 4.606706 4.783146 41 H 3.970070 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353369 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734756 7.891970 7.002995 8.833019 7.088808 33 H 5.726393 7.627614 7.211636 11.267998 8.068059 34 H 2.449424 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143029 5.010752 9.886220 6.130934 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764271 4.797621 4.187033 8.566520 5.081476 47 H 2.690366 4.481632 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080051 9.037084 7.928971 6.716753 27 C 8.706956 9.616774 9.374743 8.153602 7.066754 28 C 10.089818 11.000324 10.734775 9.492230 8.429254 29 C 10.846844 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459011 10.365924 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861697 8.307911 8.037742 7.274540 6.769168 33 H 9.091116 10.051061 10.100853 9.189827 8.135190 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410336 6.424790 42 H 11.924519 12.923857 12.756460 11.548451 10.425888 43 H 11.052978 12.214996 12.322073 11.275177 10.009877 44 H 7.096877 8.254970 8.566857 7.787645 6.550965 45 H 5.418802 6.521238 6.821033 6.100089 4.907616 46 H 6.437412 7.422768 7.300723 6.143308 4.914378 47 H 6.772023 7.925767 8.079172 7.113920 5.803920 48 H 7.827755 8.929298 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647202 5.636820 6.471284 7.242287 7.251119 33 H 3.123094 3.608465 4.018139 4.037118 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338194 9.148773 10.518084 11.161019 10.515372 38 H 10.058905 10.640920 12.026484 12.853664 12.385891 39 H 8.153795 8.194035 9.479212 10.610465 10.587424 40 H 5.895909 6.129890 7.470271 8.476692 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956618 4.914221 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844006 8.692567 8.555326 5.240098 5.202169 37 H 9.137878 8.320810 9.275959 5.648729 6.813212 38 H 11.038848 9.063671 10.896943 7.035372 8.940037 39 H 9.445034 7.327756 9.457047 5.023224 8.080633 40 H 7.124018 6.406633 7.537717 2.760454 5.623169 41 H 3.368442 5.282102 4.153944 3.166232 4.518356 42 H 3.389593 8.028350 4.804113 6.929047 6.056313 43 H 2.135144 8.044043 4.123778 6.554277 4.566895 44 H 2.794774 5.150979 2.700697 3.634143 2.571260 45 H 4.099359 4.583051 3.797437 2.546994 3.019466 46 H 4.247882 7.381622 6.215931 2.660788 3.061638 47 H 4.429020 8.571897 6.826814 3.898464 2.516649 48 H 3.068104 7.874337 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348750 5.443078 42 H 11.085499 12.244317 13.925668 11.587164 9.496208 43 H 9.711951 11.159204 13.134138 11.549262 9.234240 44 H 6.034595 7.108921 9.064594 8.301775 6.104164 45 H 4.819506 5.519779 7.341652 6.672069 4.591737 46 H 5.809218 6.874060 8.448862 6.369918 4.033747 47 H 5.372332 6.959529 8.856126 7.532499 5.145966 48 H 6.701108 8.107867 9.919503 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396053 47 H 4.894153 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153495299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000004 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000194 -0.000001005 -0.000000769 2 9 -0.000000010 -0.000000173 -0.000000151 3 9 0.000000941 0.000001358 0.000000522 4 8 0.000000217 0.000000288 0.000000168 5 7 -0.000000375 0.000000124 0.000000837 6 7 -0.000000803 0.000000500 0.000000447 7 7 -0.000000536 0.000000915 0.000001089 8 7 -0.000000065 -0.000000310 -0.000000409 9 7 -0.000000291 -0.000000162 -0.000000013 10 6 -0.000000938 0.000000423 0.000001225 11 6 -0.000001006 0.000000312 0.000000854 12 6 -0.000000332 0.000000012 0.000000214 13 6 0.000000103 0.000000119 0.000000028 14 6 0.000000226 -0.000000257 -0.000000370 15 6 0.000000777 -0.000000113 -0.000000550 16 6 0.000000303 -0.000000549 -0.000000384 17 6 -0.000000236 -0.000000994 -0.000000682 18 6 -0.000000078 -0.000000657 -0.000000574 19 6 -0.000000264 -0.000000250 -0.000000083 20 6 -0.000000156 -0.000000567 -0.000000310 21 6 -0.000000401 -0.000000822 -0.000000415 22 6 -0.000000356 -0.000000758 -0.000000357 23 6 -0.000000210 -0.000000365 -0.000000126 24 6 0.000000041 -0.000000097 -0.000000063 25 6 0.000000132 -0.000000218 -0.000000232 26 6 0.000000309 0.000000354 0.000000102 27 6 0.000000506 0.000000748 0.000000341 28 6 0.000000671 0.000000979 0.000000449 29 6 0.000000613 0.000000857 0.000000262 30 6 0.000000339 0.000000455 0.000000173 31 6 0.000000190 0.000000247 0.000000079 32 1 -0.000000921 0.000000825 0.000001239 33 1 -0.000000620 0.000000515 0.000000683 34 1 0.000000176 0.000000201 -0.000000013 35 1 0.000000144 -0.000000429 -0.000000450 36 1 -0.000000340 -0.000001315 -0.000000836 37 1 -0.000000580 -0.000001106 -0.000000558 38 1 -0.000000631 -0.000000937 -0.000000391 39 1 0.000000208 0.000000200 0.000000028 40 1 0.000000266 0.000000027 -0.000000149 41 1 0.000000569 0.000000889 0.000000342 42 1 0.000000739 0.000001039 0.000000369 43 1 0.000000298 0.000000324 0.000000068 44 1 -0.000000509 -0.000000218 0.000000122 45 1 -0.000000542 -0.000000229 0.000000096 46 1 0.000000859 0.000000099 -0.000000489 47 1 0.000000867 -0.000000344 -0.000000843 48 1 0.000000899 0.000000065 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000549 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 0.000000043 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 19 114 DE= -6.37D-12 DEPred=-1.04D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00258 0.00314 0.00376 0.00780 Eigenvalues --- 0.00932 0.01001 0.01389 0.01518 0.01661 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02207 0.02213 0.02218 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02305 0.02390 Eigenvalues --- 0.02452 0.02505 0.02630 0.03160 0.04445 Eigenvalues --- 0.04758 0.04892 0.05133 0.05448 0.05565 Eigenvalues --- 0.05621 0.06074 0.06582 0.06877 0.07275 Eigenvalues --- 0.07956 0.08345 0.08991 0.09608 0.12709 Eigenvalues --- 0.14893 0.15262 0.15885 0.15929 0.15962 Eigenvalues --- 0.15986 0.16000 0.16007 0.16008 0.16020 Eigenvalues --- 0.16022 0.16121 0.16127 0.16898 0.18760 Eigenvalues --- 0.19415 0.19803 0.21333 0.21759 0.21967 Eigenvalues --- 0.22281 0.22797 0.22981 0.23609 0.23738 Eigenvalues --- 0.23989 0.24438 0.24615 0.24917 0.24971 Eigenvalues --- 0.25065 0.25162 0.25478 0.25880 0.26704 Eigenvalues --- 0.28273 0.29294 0.30551 0.30772 0.31829 Eigenvalues --- 0.33235 0.33793 0.34143 0.34443 0.34523 Eigenvalues --- 0.34601 0.34735 0.34812 0.35182 0.35340 Eigenvalues --- 0.35421 0.35470 0.35489 0.35503 0.35581 Eigenvalues --- 0.35786 0.35971 0.36191 0.36320 0.37059 Eigenvalues --- 0.39373 0.39777 0.41434 0.42422 0.42656 Eigenvalues --- 0.43183 0.44438 0.45287 0.45632 0.46829 Eigenvalues --- 0.47015 0.47303 0.47456 0.47989 0.48177 Eigenvalues --- 0.48281 0.49050 0.50346 0.51031 0.51268 Eigenvalues --- 0.53086 0.53881 0.54634 0.56355 0.59646 Eigenvalues --- 0.64068 0.67489 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.50955384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48728682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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=-1.199672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973208 6.686264 2 9 0 -2.017050 10.803553 2.800266 3 9 0 2.367694 9.393057 -0.053795 4 8 0 1.083268 8.432203 4.456984 5 7 0 1.115164 11.191256 5.098504 6 7 0 2.098572 10.919092 5.979701 7 7 0 2.727739 12.578503 4.577379 8 7 0 -0.485000 7.382051 6.489156 9 7 0 3.758843 4.215546 11.981487 10 6 0 3.039439 11.775701 5.626267 11 6 0 1.508588 12.177261 4.271058 12 6 0 -0.112516 10.433350 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335509 4.372088 15 6 0 -1.352991 7.109444 3.452104 16 6 0 -1.469535 7.890078 5.802519 17 6 0 -2.182032 7.279770 8.045877 18 6 0 -0.861745 7.036276 7.768034 19 6 0 2.977917 4.697872 11.268853 20 6 0 0.125392 6.445013 8.681238 21 6 0 -0.112202 6.373173 10.060945 22 6 0 0.817170 5.799545 10.912017 23 6 0 2.015256 5.289616 10.393450 24 6 0 2.267991 5.364633 9.017971 25 6 0 1.329331 5.937579 8.174885 26 6 0 0.057232 9.651102 2.724519 27 6 0 1.174579 9.305671 1.964309 28 6 0 1.282527 9.740940 0.652595 29 6 0 0.310028 10.521394 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437468 2.104077 32 1 0 3.984005 11.826398 6.150782 33 1 0 0.881805 12.566899 3.480859 34 1 0 0.929527 8.011447 5.323502 35 1 0 -2.212378 8.964068 4.134453 36 1 0 -2.732086 7.071790 8.952311 37 1 0 -1.024496 6.785571 10.479751 38 1 0 0.627246 5.750583 11.978828 39 1 0 3.196404 4.971403 8.617805 40 1 0 1.520062 5.990538 7.108868 41 1 0 1.954797 8.699945 2.408058 42 1 0 0.430109 10.843376 -0.980660 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937603 11.088646 4.821836 45 1 0 -0.264828 10.108355 6.138166 46 1 0 -0.464699 6.500483 3.634450 47 1 0 -2.240770 6.497978 3.633341 48 1 0 -1.355294 7.415904 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431356 3.904225 5.598977 2.832832 0.000000 6 N 5.897990 5.201970 6.229309 3.087738 1.348211 7 N 7.617654 5.368576 5.632449 4.462128 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344967 12.690847 13.175354 9.030895 10.150125 10 C 7.183256 5.873622 6.196075 4.046333 2.079170 11 C 6.594918 4.059609 5.214807 3.773715 1.345978 12 C 4.082264 3.014365 5.819783 2.420189 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987028 5.904086 18 C 2.541438 6.340806 8.784344 4.085920 5.319626 19 C 8.185958 11.573504 12.272714 7.996030 9.149158 20 C 3.980823 7.627107 9.487871 4.765583 6.028471 21 C 4.697831 8.716316 10.843318 6.088771 7.024683 22 C 6.071533 9.943511 11.643303 6.976328 7.934499 23 C 6.761466 10.213688 11.229754 6.781304 7.979722 24 C 6.292357 9.306088 9.926484 5.622825 7.116233 25 C 4.977432 7.985142 8.984971 4.484026 6.091888 26 C 5.256062 2.374137 3.622685 2.353698 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028135 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791649 4.725792 31 C 5.591022 1.354064 4.064782 3.681009 3.695382 32 H 7.961157 6.948728 6.857870 4.775331 3.121048 33 H 6.793455 3.460630 4.977441 4.253130 2.136264 34 H 4.123365 4.779632 5.735197 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118531 36 H 2.449563 7.230836 10.606884 6.051084 6.828115 37 H 4.422073 8.723751 11.369324 6.589977 7.276402 38 H 6.770050 10.806053 12.691761 7.998574 8.785091 39 H 7.118072 9.748735 9.769055 5.809898 7.443360 40 H 4.919142 7.364803 7.974921 3.631117 5.590435 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127525 43 H 7.349188 2.553719 4.506500 5.761039 5.458653 44 H 4.156923 2.309378 6.129583 3.357636 2.073868 45 H 3.483346 3.833426 6.766255 2.730058 2.039105 46 H 4.209361 4.649953 5.476549 2.608506 5.161663 47 H 3.466517 4.391131 6.573765 3.933045 5.952802 48 H 4.608322 3.474443 4.879196 3.346268 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401539 0.000000 9 N 9.149616 11.217088 7.629067 0.000000 10 C 1.320578 1.357135 5.698282 9.902642 0.000000 11 C 2.202392 1.319530 5.646981 11.309433 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299050 4.401206 2.971501 10.015629 4.285085 14 C 4.598565 5.887868 2.477496 10.048367 5.715636 15 C 5.728476 6.915866 3.170395 10.356441 6.767155 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986428 8.013296 2.305160 7.757094 7.302854 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212914 10.341314 6.483990 1.162038 9.051974 20 C 5.586513 7.825189 2.460863 5.391117 6.800056 21 C 6.496880 8.754478 3.730213 4.829993 7.667237 22 C 7.223537 9.472707 4.874595 3.508028 8.282033 23 C 7.153958 9.352122 5.086559 2.591445 8.114449 24 C 6.333388 8.483522 4.247805 3.510765 7.293873 25 C 5.497821 7.681111 2.867051 4.833027 6.595725 26 C 4.046119 4.374286 4.428894 11.355116 4.672005 27 C 4.424960 4.466753 5.189293 11.529600 4.794653 28 C 5.516523 5.054141 6.538651 12.845464 5.653708 29 C 6.208644 5.531385 7.209827 13.931134 6.335997 30 C 5.945517 5.452613 6.688143 13.797033 6.243169 31 C 4.932877 4.895905 5.361836 12.574546 5.461986 32 H 2.099364 2.149293 6.311792 9.590250 1.081614 33 H 3.231099 2.147083 6.148224 12.259002 3.143908 34 H 3.201821 4.964702 1.937983 8.169619 4.325853 35 H 5.080487 6.137189 3.321331 10.944400 6.141040 36 H 6.853714 8.903573 3.348550 7.711434 8.154744 37 H 6.862215 9.081593 4.070835 5.633878 8.060600 38 H 8.054055 10.286593 5.833976 3.487586 9.081616 39 H 6.598472 8.626277 4.888263 3.493138 7.434542 40 H 5.089237 7.160182 2.518060 5.648465 6.162363 41 H 4.207365 4.510722 4.934046 10.724503 4.581877 42 H 7.157942 6.259519 8.283499 14.934051 7.164449 43 H 6.741326 6.134117 7.447120 14.706842 7.016189 44 H 3.253883 3.964110 4.089456 10.979833 4.115340 45 H 2.503610 4.182481 2.757608 9.222773 3.736344 46 H 5.620913 6.929871 2.987795 9.629760 6.638844 47 H 6.624314 7.908861 3.466986 10.530736 7.727013 48 H 6.082182 6.931861 4.177759 11.319914 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201066 4.781588 4.814262 3.912139 4.671089 18 C 6.654100 4.379648 4.269152 3.668531 4.344413 19 C 10.347431 8.967276 8.931532 8.917520 9.256026 20 C 7.363531 5.360685 5.283151 4.931260 5.474571 21 C 8.356865 6.405020 6.528716 6.143626 6.764498 22 C 9.233399 7.485450 7.595809 7.341333 7.878816 23 C 9.229304 7.676555 7.630752 7.540171 7.927114 24 C 8.337972 6.830269 6.598518 6.595057 6.865475 25 C 7.362447 5.630396 5.342191 5.233177 5.556328 26 C 3.298439 2.513575 1.523527 2.534455 2.996353 27 C 3.698471 3.578583 2.531647 3.620543 3.664090 28 C 4.368070 4.719045 3.806485 4.768241 4.659182 29 C 4.692154 5.078043 4.349579 5.121794 5.098814 30 C 4.377423 4.391278 3.848008 4.420006 4.640089 31 C 3.687256 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212200 6.617679 7.616826 33 H 1.081244 2.861084 3.568707 4.865857 5.897368 34 H 4.335545 2.645418 1.922152 2.490589 3.086361 35 H 4.918217 2.741261 2.168083 1.093867 2.154941 36 H 8.121778 5.739934 5.873583 4.948501 5.670590 37 H 8.604342 6.557586 6.819636 6.309621 7.042771 38 H 10.074158 8.348314 8.558670 8.273504 8.858490 39 H 8.582967 7.287381 6.940366 7.071514 7.207821 40 H 6.806529 5.139107 4.622469 4.606714 4.783127 41 H 3.970088 3.816285 2.721735 3.860953 3.815912 42 H 5.524754 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094412 5.353373 44 H 2.733549 1.091619 2.187424 2.819838 4.228800 45 H 3.303251 1.091623 2.176917 2.727266 4.170430 46 H 6.043586 4.214329 2.777254 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861849 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754900 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908387 11.874841 8.755639 29 C 6.573442 8.982842 8.551298 12.920847 9.549411 30 C 5.867104 8.209149 7.960237 12.736003 9.093680 31 C 4.524967 6.847024 6.606917 11.493038 7.764078 32 H 6.734760 7.891972 7.003004 8.833049 7.088823 33 H 5.726392 7.627596 7.211631 11.268013 8.068060 34 H 2.449426 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490676 1.080480 2.214035 6.603483 2.937943 37 H 4.826437 2.740048 2.728140 4.582628 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030584 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628216 13.939481 10.620298 43 H 6.511046 8.766980 8.659812 13.627683 9.867902 44 H 3.387555 5.143013 5.010743 9.886219 6.130928 45 H 2.546513 3.913556 3.528519 8.130970 4.476557 46 H 2.764270 4.797625 4.187032 8.566512 5.081472 47 H 2.690368 4.481643 4.391715 9.422108 5.575195 48 H 3.434142 5.704555 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037205 9.080040 9.037086 7.928985 6.716769 27 C 8.706944 9.616764 9.374746 8.153618 7.066771 28 C 10.089806 11.000314 10.734777 9.492246 8.429271 29 C 10.846831 11.857036 11.718216 10.530619 9.386353 30 C 10.325527 11.435305 11.459012 10.365938 9.133236 31 C 8.970760 10.103966 10.188217 9.146925 7.882904 32 H 7.861676 8.307897 8.037768 7.274605 6.769230 33 H 9.091084 10.051038 10.100865 9.189872 8.135234 34 H 5.119816 6.011376 5.855899 4.737744 3.548403 35 H 6.800499 8.070176 8.399377 7.541776 6.166720 36 H 2.929322 4.249268 5.271649 5.283888 4.287883 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056701 8.683345 7.410354 6.424809 42 H 11.924507 12.923847 12.756462 11.548466 10.425903 43 H 11.052963 12.214984 12.322073 11.275190 10.009890 44 H 7.096847 8.254945 8.566855 7.787664 6.550986 45 H 5.418770 6.521213 6.821031 6.100111 4.907641 46 H 6.437414 7.422768 7.300716 6.143293 4.914362 47 H 6.772036 7.925777 8.079169 7.113905 5.803904 48 H 7.827756 8.929297 8.928939 7.816088 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636799 6.471258 7.242262 7.251099 33 H 3.123115 3.608497 4.018172 4.037142 3.598062 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338167 9.148748 10.518059 11.160993 10.515345 38 H 10.058886 10.640903 12.026466 12.853646 12.385872 39 H 8.153821 8.194063 9.479240 10.610492 10.587449 40 H 5.895940 6.129923 7.470301 8.476721 8.315543 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967091 4.035605 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107742 4.159383 0.000000 34 H 4.433068 4.956619 4.914239 0.000000 35 H 2.824332 7.117139 4.793907 3.491832 0.000000 36 H 7.844002 8.692568 8.555303 5.240098 5.202170 37 H 9.137850 8.320757 9.275895 5.648707 6.813202 38 H 11.038828 9.063634 10.896900 7.035357 8.940031 39 H 9.445059 7.327856 9.457121 5.023250 8.080640 40 H 7.124046 6.406731 7.537794 2.760496 5.623178 41 H 3.368442 5.282081 4.153980 3.166231 4.518356 42 H 3.389593 8.028323 4.804135 6.929047 6.056312 43 H 2.135144 8.044024 4.123780 6.554277 4.566894 44 H 2.794774 5.150980 2.700684 3.634143 2.571260 45 H 4.099360 4.583057 3.797431 2.546995 3.019471 46 H 4.247888 7.381616 6.215952 2.660784 3.061638 47 H 4.429022 8.571895 6.826824 3.898463 2.516648 48 H 3.068109 7.874326 5.718281 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308865 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298454 4.957222 4.301647 0.000000 40 H 4.759007 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814377 10.102512 7.348780 5.443114 42 H 11.085497 12.244292 13.925650 11.587191 9.496236 43 H 9.711947 11.159176 13.134118 11.549286 9.234265 44 H 6.034577 7.108868 9.064557 8.301810 6.104206 45 H 4.819491 5.519724 7.341614 6.672107 4.591787 46 H 5.809223 6.874067 8.448865 6.369898 4.033720 47 H 5.372345 6.959552 8.856143 7.532475 5.145934 48 H 6.701115 8.107871 9.919505 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550420 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153183842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000012 -0.000001031 -0.000000768 2 9 -0.000000043 -0.000000141 -0.000000088 3 9 0.000000849 0.000001386 0.000000588 4 8 0.000000185 0.000000467 0.000000067 5 7 -0.000000761 0.000000397 0.000000368 6 7 -0.000000696 0.000000211 0.000000993 7 7 -0.000001134 0.000000523 0.000001176 8 7 0.000000248 -0.000000444 -0.000000242 9 7 -0.000000193 -0.000000214 0.000000078 10 6 -0.000000651 0.000000903 0.000000876 11 6 -0.000000294 0.000000616 0.000000732 12 6 -0.000000496 -0.000000051 0.000000224 13 6 0.000000096 0.000000006 -0.000000069 14 6 0.000000339 -0.000000239 -0.000000377 15 6 0.000000721 -0.000000075 -0.000000598 16 6 -0.000000211 -0.000000372 -0.000000555 17 6 -0.000000180 -0.000001041 -0.000000703 18 6 -0.000000094 -0.000000686 -0.000000376 19 6 -0.000000360 -0.000000205 -0.000000155 20 6 -0.000000094 -0.000000558 -0.000000488 21 6 -0.000000380 -0.000000872 -0.000000420 22 6 -0.000000472 -0.000000733 -0.000000339 23 6 -0.000000130 -0.000000384 -0.000000221 24 6 0.000000056 -0.000000074 -0.000000024 25 6 0.000000002 -0.000000116 -0.000000138 26 6 0.000000232 0.000000379 0.000000136 27 6 0.000000518 0.000000781 0.000000228 28 6 0.000000684 0.000001007 0.000000298 29 6 0.000000615 0.000000824 0.000000372 30 6 0.000000406 0.000000455 0.000000090 31 6 0.000000256 0.000000169 0.000000014 32 1 -0.000001006 0.000000759 0.000001271 33 1 -0.000000545 0.000000363 0.000000856 34 1 0.000000127 0.000000074 0.000000177 35 1 0.000000204 -0.000000410 -0.000000427 36 1 -0.000000389 -0.000001279 -0.000000877 37 1 -0.000000614 -0.000001150 -0.000000531 38 1 -0.000000658 -0.000000963 -0.000000375 39 1 0.000000243 0.000000224 0.000000004 40 1 0.000000324 0.000000027 -0.000000170 41 1 0.000000586 0.000000864 0.000000370 42 1 0.000000728 0.000001032 0.000000409 43 1 0.000000315 0.000000320 0.000000065 44 1 -0.000000473 -0.000000225 0.000000194 45 1 -0.000000502 -0.000000301 0.000000175 46 1 0.000000890 0.000000070 -0.000000470 47 1 0.000000877 -0.000000357 -0.000000841 48 1 0.000000886 0.000000061 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000552 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 0.000000049 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 19 115 DE= -4.09D-12 DEPred=-1.20D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00281 0.00312 0.00375 0.00777 Eigenvalues --- 0.00921 0.01003 0.01381 0.01538 0.01659 Eigenvalues --- 0.01805 0.01890 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02304 0.02397 Eigenvalues --- 0.02445 0.02502 0.02631 0.03157 0.04437 Eigenvalues --- 0.04742 0.04856 0.05155 0.05456 0.05570 Eigenvalues --- 0.05620 0.06087 0.06570 0.06884 0.07361 Eigenvalues --- 0.08025 0.08345 0.08981 0.09619 0.12714 Eigenvalues --- 0.14915 0.15330 0.15839 0.15931 0.15962 Eigenvalues --- 0.15990 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16020 0.16111 0.16125 0.16901 0.18812 Eigenvalues --- 0.19437 0.19809 0.21332 0.21751 0.21917 Eigenvalues --- 0.22250 0.22856 0.22985 0.23617 0.23744 Eigenvalues --- 0.23990 0.24420 0.24631 0.24913 0.24968 Eigenvalues --- 0.25058 0.25134 0.25479 0.25882 0.26709 Eigenvalues --- 0.28271 0.29313 0.30556 0.30737 0.31994 Eigenvalues --- 0.33278 0.33791 0.34112 0.34450 0.34522 Eigenvalues --- 0.34601 0.34742 0.34812 0.35239 0.35341 Eigenvalues --- 0.35420 0.35473 0.35491 0.35503 0.35582 Eigenvalues --- 0.35791 0.35971 0.36220 0.36298 0.37056 Eigenvalues --- 0.39380 0.39781 0.41375 0.42373 0.42660 Eigenvalues --- 0.43052 0.44443 0.45270 0.45636 0.46830 Eigenvalues --- 0.47023 0.47287 0.47566 0.47977 0.48190 Eigenvalues --- 0.48368 0.49050 0.50294 0.51319 0.51627 Eigenvalues --- 0.53208 0.53870 0.54630 0.56308 0.59521 Eigenvalues --- 0.63963 0.67061 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.54521840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43470670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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-3.12474 D102 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.800355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973201 6.686265 2 9 0 -2.017047 10.803563 2.800269 3 9 0 2.367677 9.393035 -0.053806 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115177 11.191253 5.098502 6 7 0 2.098568 10.919099 5.979720 7 7 0 2.727773 12.578475 4.577373 8 7 0 -0.485001 7.382063 6.489161 9 7 0 3.758851 4.215561 11.981488 10 6 0 3.039449 11.775693 5.626283 11 6 0 1.508623 12.177237 4.271040 12 6 0 -0.112510 10.433358 5.107232 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349255 8.335520 4.372094 15 6 0 -1.353006 7.109457 3.452108 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182038 7.279759 8.045876 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977923 4.697884 11.268854 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112226 6.373124 10.060940 22 6 0 0.817148 5.799499 10.912012 23 6 0 2.015261 5.289624 10.393450 24 6 0 2.268019 5.364692 9.017979 25 6 0 1.329356 5.937634 8.174894 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174570 9.305661 1.964303 28 6 0 1.282515 9.740926 0.652587 29 6 0 0.310018 10.521384 0.047563 30 6 0 -0.809295 10.873658 0.794002 31 6 0 -0.914876 10.437470 2.104076 32 1 0 3.984006 11.826392 6.150811 33 1 0 0.881857 12.566863 3.480823 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212379 8.964084 4.134462 36 1 0 -2.732095 7.071772 8.952306 37 1 0 -1.024542 6.785477 10.479743 38 1 0 0.627205 5.750497 11.978816 39 1 0 3.196451 4.971505 8.617817 40 1 0 1.520105 5.990631 7.108882 41 1 0 1.954786 8.699932 2.408052 42 1 0 0.430096 10.843363 -0.980667 43 1 0 -1.602564 11.481862 0.373420 44 1 0 -0.937592 11.088659 4.821833 45 1 0 -0.264823 10.108364 6.138163 46 1 0 -0.464716 6.500492 3.634447 47 1 0 -2.240786 6.497993 3.633350 48 1 0 -1.355315 7.415917 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641566 4.240280 4.787498 0.000000 5 N 5.431373 3.904229 5.598984 2.832827 0.000000 6 N 5.897997 5.201975 6.229344 3.087751 1.348210 7 N 7.617672 5.368587 5.632452 4.462114 2.190074 8 N 2.554128 5.259444 7.415672 2.773445 4.359408 9 N 9.344968 12.690845 13.175352 9.030892 10.150113 10 C 7.183265 5.873631 6.196108 4.046335 2.079169 11 C 6.594941 4.059618 5.214792 3.773695 1.345978 12 C 4.082282 3.014364 5.819786 2.420188 1.442809 13 C 4.030449 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001301 5.875586 2.435920 3.841394 15 C 3.714098 3.809496 5.599075 2.948704 5.046147 16 C 1.736433 4.219200 7.160982 2.936182 4.251364 17 C 1.713962 6.321456 9.527365 4.987030 5.904102 18 C 2.541438 6.340810 8.784344 4.085921 5.319631 19 C 8.185958 11.573503 12.272712 7.996027 9.149148 20 C 3.980823 7.627109 9.487871 4.765583 6.028471 21 C 4.697830 8.716333 10.843333 6.088787 7.024719 22 C 6.071532 9.943524 11.643315 6.976341 7.934527 23 C 6.761467 10.213688 11.229752 6.781302 7.979715 24 C 6.292359 9.306074 9.926467 5.622806 7.116190 25 C 4.977434 7.985127 8.984954 4.484004 6.091844 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642863 3.658167 28 C 7.585882 4.077848 1.340744 4.028137 4.679488 29 C 7.827603 3.615557 2.348916 4.940200 5.158390 30 C 6.911247 2.342795 3.606130 4.791650 4.725799 31 C 5.591027 1.354064 4.064782 3.681009 3.695387 32 H 7.961162 6.948738 6.857917 4.775339 3.121048 33 H 6.793485 3.460639 4.977394 4.253099 2.136264 34 H 4.123365 4.779630 5.735199 0.975461 3.193155 35 H 2.838204 2.280768 6.221133 3.353831 4.118529 36 H 2.449561 7.230844 10.606883 6.051087 6.828135 37 H 4.422071 8.723783 11.369352 6.590006 7.276470 38 H 6.770048 10.806076 12.691782 7.998594 8.785140 39 H 7.118074 9.748709 9.769025 5.809865 7.443289 40 H 4.919147 7.364774 7.974887 3.631070 5.590354 41 H 6.557861 4.511602 2.590678 2.242622 3.761668 42 H 8.861470 4.503951 2.591667 5.984009 6.127532 43 H 7.349193 2.553720 4.506499 5.761040 5.458660 44 H 4.156947 2.309377 6.129584 3.357636 2.073869 45 H 3.483365 3.833423 6.766257 2.730057 2.039104 46 H 4.209351 4.649947 5.476538 2.608510 5.161662 47 H 3.466498 4.391128 6.573759 3.933047 5.952801 48 H 4.608311 3.474436 4.879192 3.346277 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401527 0.000000 9 N 9.149600 11.217058 7.629068 0.000000 10 C 1.320579 1.357134 5.698271 9.902615 0.000000 11 C 2.202393 1.319529 5.646972 11.309413 2.083590 12 C 2.426118 3.598540 3.370294 10.045090 3.464986 13 C 3.299061 4.401203 2.971500 10.015627 4.285090 14 C 4.598568 5.887866 2.477497 10.048368 5.715637 15 C 5.728487 6.915862 3.170401 10.356450 6.767161 16 C 4.683769 6.410881 1.303407 8.889195 5.954826 17 C 5.986433 8.013311 2.305160 7.757095 7.302861 18 C 5.199794 7.333550 1.377326 6.859996 6.501424 19 C 8.212900 10.341287 6.483990 1.162038 9.051949 20 C 5.586508 7.825181 2.460863 5.391117 6.800046 21 C 6.496911 8.754512 3.730218 4.829992 7.667268 22 C 7.223561 9.472732 4.874598 3.508028 8.282055 23 C 7.153946 9.352100 5.086559 2.591445 8.114428 24 C 6.333338 8.483456 4.247802 3.510765 7.293808 25 C 5.497769 7.681048 2.867047 4.833027 6.595662 26 C 4.046138 4.374289 4.428893 11.355114 4.672021 27 C 4.424989 4.466753 5.189292 11.529598 4.794677 28 C 5.516555 5.054146 6.538650 12.845462 5.653737 29 C 6.208670 5.531396 7.209826 13.931132 6.336024 30 C 5.945536 5.452627 6.688142 13.797031 6.243191 31 C 4.932892 4.895916 5.361835 12.574544 5.462002 32 H 2.099364 2.149293 6.311780 9.590216 1.081614 33 H 3.231098 2.147082 6.148215 12.258982 3.143907 34 H 3.201829 4.964688 1.937979 8.169618 4.325851 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853721 8.903593 3.348551 7.711438 8.154754 37 H 6.862278 9.081667 4.070843 5.633876 8.060667 38 H 8.054100 10.286644 5.833980 3.487585 9.081663 39 H 6.598392 8.626172 4.888257 3.493140 7.434441 40 H 5.089147 7.160076 2.518052 5.648465 6.162259 41 H 4.207397 4.510716 4.934045 10.724501 4.581901 42 H 7.157969 6.259531 8.283497 14.934049 7.164478 43 H 6.741341 6.134134 7.447120 14.706841 7.016209 44 H 3.253878 3.964116 4.089459 10.979832 4.115339 45 H 2.503600 4.182481 2.757607 9.222772 3.736338 46 H 5.620927 6.929861 2.987803 9.629773 6.638850 47 H 6.624321 7.908857 3.466990 10.530744 7.727016 48 H 6.082198 6.931859 4.177765 11.319925 6.979248 11 12 13 14 15 11 C 0.000000 12 C 2.523570 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965330 2.519974 1.503001 2.479399 17 C 7.201087 4.781606 4.814268 3.912139 4.671081 18 C 6.654105 4.379657 4.269155 3.668531 4.344413 19 C 10.347413 8.967275 8.931530 8.917521 9.256033 20 C 7.363529 5.360691 5.283153 4.931261 5.474574 21 C 8.356903 6.405055 6.528735 6.143632 6.764495 22 C 9.233427 7.485478 7.595823 7.341337 7.878815 23 C 9.229290 7.676556 7.630752 7.540172 7.927121 24 C 8.337918 6.830244 6.598502 6.595054 6.865489 25 C 7.362394 5.630369 5.342172 5.233173 5.556342 26 C 3.298431 2.513576 1.523527 2.534454 2.996349 27 C 3.698456 3.578586 2.531648 3.620542 3.664085 28 C 4.368059 4.719048 3.806486 4.768240 4.659176 29 C 4.692150 5.078044 4.349579 5.121792 5.098806 30 C 4.377425 4.391278 3.848008 4.420004 4.640082 31 C 3.687258 3.108497 2.562035 3.122624 3.617295 32 H 3.127963 4.450961 5.212208 6.617681 7.616836 33 H 1.081243 2.861086 3.568690 4.865849 5.897349 34 H 4.335529 2.645419 1.922151 2.490588 3.086365 35 H 4.918217 2.741258 2.168082 1.093866 2.154941 36 H 8.121804 5.739954 5.873590 4.948500 5.670581 37 H 8.604417 6.557646 6.819669 6.309632 7.042763 38 H 10.074210 8.348356 8.558693 8.273510 8.858486 39 H 8.582879 7.287337 6.940336 7.071508 7.207840 40 H 6.806436 5.139052 4.622431 4.606706 4.783151 41 H 3.970068 3.816288 2.721735 3.860951 3.815908 42 H 5.524750 6.125768 5.433381 6.173120 6.063910 43 H 5.035323 5.072336 4.697070 5.094411 5.353366 44 H 2.733559 1.091619 2.187426 2.819841 4.228802 45 H 3.303255 1.091623 2.176916 2.727264 4.170430 46 H 6.043571 4.214330 2.777253 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241349 5.754903 10.299054 6.765070 27 C 4.871047 7.235788 6.555914 10.538423 7.375725 28 C 6.125459 8.527672 7.908388 11.874839 8.755640 29 C 6.573441 8.982844 8.551299 12.920845 9.549411 30 C 5.867104 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847030 6.606919 11.493036 7.764080 32 H 6.734757 7.891973 7.002996 8.833017 7.088808 33 H 5.726394 7.627622 7.211639 11.267997 8.068060 34 H 2.449424 4.198630 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593669 2.150349 41 H 4.889201 7.135493 6.279334 9.776350 6.912614 42 H 7.638202 10.049925 9.628217 13.939479 10.620299 43 H 6.511046 8.766986 8.659815 13.627682 9.867904 44 H 3.387563 5.143035 5.010755 9.886220 6.130936 45 H 2.546517 3.913577 3.528530 8.130970 4.476565 46 H 2.764271 4.797619 4.187034 8.566523 5.081478 47 H 2.690365 4.481629 4.391711 9.422114 5.575194 48 H 3.434142 5.704548 5.400857 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037085 7.928969 6.716751 27 C 8.706960 9.616778 9.374745 8.153601 7.066753 28 C 10.089821 11.000327 10.734776 9.492229 8.429254 29 C 10.846846 11.857050 11.718214 10.530603 9.386337 30 C 10.325544 11.435319 11.459012 10.365923 9.133220 31 C 8.970777 10.103980 10.188216 9.146909 7.882888 32 H 7.861702 8.307915 8.037741 7.274533 6.769161 33 H 9.091124 10.051067 10.100852 9.189821 8.135184 34 H 5.119831 6.011388 5.855897 4.737727 3.548381 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056714 8.683343 7.410336 6.424789 42 H 11.924522 12.923860 12.756461 11.548450 10.425887 43 H 11.052980 12.214998 12.322073 11.275175 10.009875 44 H 7.096882 8.254974 8.566858 7.787642 6.550963 45 H 5.418808 6.521242 6.821034 6.100086 4.907612 46 H 6.437412 7.422769 7.300726 6.143312 4.914382 47 H 6.772022 7.925766 8.079174 7.113924 5.803924 48 H 7.827756 8.929299 8.928947 7.816102 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647209 5.636832 6.471298 7.242298 7.251127 33 H 3.123088 3.608455 4.018130 4.037111 3.598047 34 H 3.194382 3.608220 4.993310 5.875295 5.633125 35 H 2.758814 4.037039 4.994119 5.048803 4.095582 36 H 7.295109 8.311707 9.598271 10.022411 9.203772 37 H 8.338199 9.148778 10.518088 11.161023 10.515376 38 H 10.058909 10.640925 12.026489 12.853668 12.385895 39 H 8.153792 8.194033 9.479210 10.610463 10.587422 40 H 5.895905 6.129886 7.470267 8.476689 8.315513 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967091 4.035605 45 H 3.459160 4.487460 5.711463 6.131594 5.426065 46 H 3.320653 3.653165 4.737586 5.443669 5.226036 47 H 4.006112 4.725820 5.640497 5.962562 5.409021 48 H 2.663565 3.188115 3.927906 4.238663 3.852741 31 32 33 34 35 31 C 0.000000 32 H 6.504169 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433067 4.956621 4.914216 0.000000 35 H 2.824331 7.117139 4.793908 3.491829 0.000000 36 H 7.844008 8.692571 8.555337 5.240100 5.202170 37 H 9.137881 8.320819 9.275972 5.648734 6.813213 38 H 11.038851 9.063679 10.896953 7.035376 8.940038 39 H 9.445031 7.327745 9.457036 5.023221 8.080632 40 H 7.124015 6.406622 7.537704 2.760448 5.623169 41 H 3.368442 5.282115 4.153934 3.166232 4.518355 42 H 3.389593 8.028362 4.804106 6.929048 6.056311 43 H 2.135144 8.044049 4.123776 6.554276 4.566893 44 H 2.794775 5.150977 2.700702 3.634144 2.571260 45 H 4.099358 4.583048 3.797439 2.546994 3.019465 46 H 4.247879 7.381628 6.215924 2.660790 3.061638 47 H 4.429017 8.571901 6.826810 3.898464 2.516650 48 H 3.068101 7.874343 5.718258 3.755442 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297641 4.956935 2.475004 0.000000 41 H 8.212492 8.814405 10.102533 7.348748 5.443074 42 H 11.085499 12.244321 13.925672 11.587162 9.496205 43 H 9.711952 11.159207 13.134141 11.549259 9.234236 44 H 6.034602 7.108929 9.064600 8.301770 6.104158 45 H 4.819514 5.519789 7.341658 6.672063 4.591730 46 H 5.809216 6.874059 8.448862 6.369923 4.033753 47 H 5.372327 6.959525 8.856124 7.532505 5.145973 48 H 6.701106 8.107867 9.919504 8.081786 5.695873 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966552 4.514995 0.000000 45 H 4.563341 7.190332 6.075222 1.773787 0.000000 46 H 3.492216 6.400039 6.061605 4.762853 4.396054 47 H 4.894151 6.877863 5.989442 4.917826 4.818018 48 H 3.550421 5.136691 4.551157 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151667078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3075 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000382 -0.000001073 -0.000000721 2 9 0.000000013 -0.000000180 -0.000000222 3 9 0.000001062 0.000001320 0.000000437 4 8 0.000000569 0.000000291 -0.000000295 5 7 -0.000000904 0.000000506 0.000000389 6 7 -0.000000392 0.000000392 0.000000766 7 7 -0.000000689 0.000000777 0.000001127 8 7 -0.000000265 -0.000000260 -0.000000571 9 7 -0.000000349 -0.000000129 -0.000000084 10 6 -0.000000749 0.000000534 0.000001191 11 6 -0.000000988 0.000000143 0.000000973 12 6 -0.000000219 -0.000000467 -0.000000017 13 6 -0.000000233 0.000000735 0.000000104 14 6 0.000000306 -0.000000361 -0.000000487 15 6 0.000000780 -0.000000180 -0.000000419 16 6 0.000000548 -0.000000566 -0.000000320 17 6 -0.000000157 -0.000000816 -0.000000930 18 6 -0.000000094 -0.000000856 -0.000000208 19 6 0.000000011 -0.000000418 0.000000192 20 6 -0.000000144 -0.000000541 -0.000000311 21 6 -0.000000436 -0.000000792 -0.000000716 22 6 -0.000000222 -0.000000812 -0.000000384 23 6 -0.000000426 -0.000000261 -0.000000098 24 6 -0.000000058 -0.000000053 -0.000000200 25 6 0.000000078 -0.000000195 -0.000000172 26 6 0.000000446 0.000000181 0.000000169 27 6 0.000000575 0.000000706 0.000000379 28 6 0.000000402 0.000001106 0.000000573 29 6 0.000000769 0.000000773 0.000000175 30 6 0.000000321 0.000000442 0.000000220 31 6 0.000000004 0.000000474 0.000000058 32 1 -0.000000879 0.000000818 0.000001280 33 1 -0.000000629 0.000000520 0.000000721 34 1 0.000000074 0.000000032 0.000000403 35 1 0.000000093 -0.000000403 -0.000000433 36 1 -0.000000274 -0.000001322 -0.000000820 37 1 -0.000000579 -0.000001092 -0.000000550 38 1 -0.000000594 -0.000000952 -0.000000373 39 1 0.000000230 0.000000195 0.000000082 40 1 0.000000245 0.000000041 -0.000000152 41 1 0.000000588 0.000000891 0.000000347 42 1 0.000000739 0.000001028 0.000000403 43 1 0.000000291 0.000000316 0.000000097 44 1 -0.000000536 -0.000000175 0.000000053 45 1 -0.000000550 -0.000000174 0.000000206 46 1 0.000000856 0.000000118 -0.000000522 47 1 0.000000835 -0.000000355 -0.000000847 48 1 0.000000916 0.000000095 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000086 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 19 116 DE= 1.50D-11 DEPred=-1.80D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00251 0.00291 0.00323 0.00398 0.00780 Eigenvalues --- 0.00925 0.01000 0.01390 0.01527 0.01662 Eigenvalues --- 0.01805 0.01891 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02207 0.02213 0.02218 0.02235 0.02243 Eigenvalues --- 0.02256 0.02264 0.02272 0.02305 0.02393 Eigenvalues --- 0.02453 0.02505 0.02631 0.03154 0.04465 Eigenvalues --- 0.04759 0.04901 0.05137 0.05449 0.05565 Eigenvalues --- 0.05621 0.06076 0.06567 0.06866 0.07362 Eigenvalues --- 0.07999 0.08342 0.08969 0.09606 0.12705 Eigenvalues --- 0.14835 0.15281 0.15875 0.15931 0.15964 Eigenvalues --- 0.15988 0.16001 0.16008 0.16010 0.16019 Eigenvalues --- 0.16021 0.16115 0.16125 0.16923 0.18714 Eigenvalues --- 0.19430 0.19816 0.21347 0.21763 0.21981 Eigenvalues --- 0.22280 0.22809 0.22982 0.23607 0.23743 Eigenvalues --- 0.23988 0.24503 0.24591 0.24906 0.24966 Eigenvalues --- 0.25064 0.25151 0.25468 0.25887 0.26761 Eigenvalues --- 0.28294 0.29293 0.30554 0.30735 0.31800 Eigenvalues --- 0.33119 0.33683 0.34147 0.34444 0.34522 Eigenvalues --- 0.34611 0.34739 0.34810 0.35101 0.35341 Eigenvalues --- 0.35420 0.35469 0.35490 0.35502 0.35577 Eigenvalues --- 0.35788 0.35969 0.36130 0.36298 0.37048 Eigenvalues --- 0.39374 0.39780 0.41442 0.42417 0.42668 Eigenvalues --- 0.43181 0.44449 0.45393 0.45631 0.46830 Eigenvalues --- 0.47029 0.47285 0.47339 0.47975 0.48148 Eigenvalues --- 0.48220 0.48964 0.50221 0.51262 0.51707 Eigenvalues --- 0.53224 0.53881 0.54636 0.56310 0.59583 Eigenvalues --- 0.63924 0.67075 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.86938126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51428638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 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3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000028 0.000004 NO Predicted change in Energy=-1.900381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973211 6.686266 2 9 0 -2.017048 10.803554 2.800267 3 9 0 2.367692 9.393053 -0.053796 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115165 11.191258 5.098502 6 7 0 2.098573 10.919097 5.979700 7 7 0 2.727740 12.578504 4.577373 8 7 0 -0.485000 7.382052 6.489158 9 7 0 3.758842 4.215540 11.981487 10 6 0 3.039440 11.775706 5.626264 11 6 0 1.508589 12.177261 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056899 9.194241 4.173445 14 6 0 -1.349250 8.335511 4.372090 15 6 0 -1.352991 7.109445 3.452107 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977916 4.697868 11.268853 20 6 0 0.125391 6.445012 8.681240 21 6 0 -0.112207 6.373163 10.060945 22 6 0 0.817165 5.799534 10.912017 23 6 0 2.015255 5.289613 10.393450 24 6 0 2.267994 5.364639 9.017973 25 6 0 1.329335 5.937587 8.174887 26 6 0 0.057233 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809289 10.873659 0.794004 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984005 11.826405 6.150778 33 1 0 0.881806 12.566896 3.480853 34 1 0 0.929527 8.011448 5.323503 35 1 0 -2.212377 8.964070 4.134454 36 1 0 -2.732086 7.071794 8.952312 37 1 0 -1.024504 6.785554 10.479751 38 1 0 0.627237 5.750565 11.978826 39 1 0 3.196410 4.971417 8.617807 40 1 0 1.520068 5.990553 7.108871 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373421 44 1 0 -0.937602 11.088646 4.821836 45 1 0 -0.264825 10.108356 6.138166 46 1 0 -0.464700 6.500484 3.634453 47 1 0 -2.240770 6.497980 3.633344 48 1 0 -1.355294 7.415904 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431357 3.904223 5.598977 2.832833 0.000000 6 N 5.897992 5.201969 6.229311 3.087741 1.348211 7 N 7.617654 5.368572 5.632447 4.462128 2.190074 8 N 2.554129 5.259445 7.415674 2.773448 4.359415 9 N 9.344968 12.690848 13.175355 9.030896 10.150130 10 C 7.183257 5.873620 6.196077 4.046335 2.079170 11 C 6.594919 4.059606 5.214805 3.773714 1.345978 12 C 4.082264 3.014365 5.819784 2.420189 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714109 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936183 4.251363 17 C 1.713962 6.321448 9.527365 4.987028 5.904088 18 C 2.541439 6.340807 8.784345 4.085921 5.319629 19 C 8.185959 11.573506 12.272715 7.996031 9.149164 20 C 3.980823 7.627108 9.487872 4.765584 6.028475 21 C 4.697831 8.716320 10.843322 6.088775 7.024694 22 C 6.071533 9.943514 11.643306 6.976332 7.934510 23 C 6.761467 10.213689 11.229755 6.781305 7.979728 24 C 6.292357 9.306087 9.926482 5.622823 7.116231 25 C 4.977433 7.985140 8.984969 4.484023 6.091886 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028135 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725790 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961160 6.948726 6.857873 4.775334 3.121048 33 H 6.793455 3.460626 4.977437 4.253128 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051084 6.828117 37 H 4.422073 8.723758 11.369330 6.589983 7.276418 38 H 6.770050 10.806059 12.691765 7.998578 8.785106 39 H 7.118072 9.748731 9.769051 5.809894 7.443354 40 H 4.919143 7.364798 7.974915 3.631109 5.590426 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127524 43 H 7.349187 2.553719 4.506500 5.761040 5.458652 44 H 4.156921 2.309378 6.129584 3.357636 2.073868 45 H 3.483348 3.833427 6.766255 2.730057 2.039105 46 H 4.209361 4.649953 5.476549 2.608507 5.161664 47 H 3.466516 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474444 4.879195 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401542 0.000000 9 N 9.149624 11.217096 7.629067 0.000000 10 C 1.320579 1.357135 5.698286 9.902652 0.000000 11 C 2.202393 1.319529 5.646983 11.309440 2.083591 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299052 4.401206 2.971502 10.015630 4.285086 14 C 4.598566 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170394 10.356440 6.767156 16 C 4.683772 6.410883 1.303407 8.889194 5.954830 17 C 5.986431 8.013298 2.305159 7.757094 7.302858 18 C 5.199800 7.333554 1.377326 6.859996 6.501433 19 C 8.212922 10.341322 6.483990 1.162038 9.051983 20 C 5.586519 7.825194 2.460862 5.391117 6.800063 21 C 6.496893 8.754491 3.730214 4.829993 7.667252 22 C 7.223550 9.472721 4.874595 3.508028 8.282048 23 C 7.153965 9.352129 5.086559 2.591445 8.114458 24 C 6.333388 8.483522 4.247804 3.510765 7.293874 25 C 5.497819 7.681109 2.867050 4.833027 6.595724 26 C 4.046120 4.374284 4.428894 11.355117 4.672005 27 C 4.424962 4.466751 5.189293 11.529601 4.794654 28 C 5.516525 5.054138 6.538652 12.845465 5.653709 29 C 6.208644 5.531382 7.209827 13.931135 6.335997 30 C 5.945517 5.452610 6.688143 13.797034 6.243168 31 C 4.932877 4.895902 5.361837 12.574547 5.461985 32 H 2.099364 2.149293 6.311797 9.590262 1.081614 33 H 3.231099 2.147082 6.148224 12.259007 3.143907 34 H 3.201826 4.964704 1.937983 8.169620 4.325857 35 H 5.080487 6.137187 3.321331 10.944400 6.141040 36 H 6.853717 8.903576 3.348550 7.711435 8.154748 37 H 6.862234 9.081612 4.070836 5.633878 8.060621 38 H 8.054072 10.286612 5.833977 3.487586 9.081636 39 H 6.598466 8.626271 4.888261 3.493139 7.434536 40 H 5.089228 7.160171 2.518057 5.648465 6.162354 41 H 4.207368 4.510721 4.934047 10.724504 4.581880 42 H 7.157942 6.259515 8.283499 14.934052 7.164448 43 H 6.741325 6.134113 7.447121 14.706843 7.016187 44 H 3.253883 3.964111 4.089456 10.979835 4.115340 45 H 2.503610 4.182481 2.757609 9.222775 3.736344 46 H 5.620916 6.929870 2.987794 9.629758 6.638846 47 H 6.624316 7.908860 3.466985 10.530734 7.727014 48 H 6.082184 6.931859 4.177758 11.319913 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781589 4.814262 3.912139 4.671088 18 C 6.654103 4.379649 4.269153 3.668531 4.344412 19 C 10.347437 8.967279 8.931533 8.917520 9.256024 20 C 7.363536 5.360687 5.283152 4.931260 5.474570 21 C 8.356876 6.405028 6.528720 6.143627 6.764495 22 C 9.233411 7.485457 7.595812 7.341334 7.878813 23 C 9.229309 7.676557 7.630754 7.540170 7.927113 24 C 8.337971 6.830266 6.598516 6.595056 6.865475 25 C 7.362444 5.630393 5.342188 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664090 28 C 4.368068 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377420 4.391278 3.848008 4.420006 4.640090 31 C 3.687252 3.108496 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568705 4.865854 5.897365 34 H 4.335546 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741261 2.168083 1.093867 2.154941 36 H 8.121780 5.739935 5.873583 4.948500 5.670589 37 H 8.604359 6.557598 6.819642 6.309624 7.042769 38 H 10.074174 8.348323 8.558675 8.273505 8.858487 39 H 8.582960 7.287376 6.940362 7.071512 7.207821 40 H 6.806519 5.139098 4.622463 4.606711 4.783128 41 H 3.970087 3.816285 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063917 43 H 5.035312 5.072336 4.697069 5.094412 5.353373 44 H 2.733550 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043585 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867104 8.209149 7.960237 12.736004 9.093681 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734763 7.891976 7.003010 8.833060 7.088831 33 H 5.726391 7.627597 7.211633 11.268018 8.068063 34 H 2.449425 4.198629 3.183608 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659813 13.627684 9.867903 44 H 3.387554 5.143012 5.010743 9.886221 6.130929 45 H 2.546514 3.913558 3.528521 8.130972 4.476559 46 H 2.764270 4.797625 4.187031 8.566510 5.081470 47 H 2.690368 4.481642 4.391714 9.422106 5.575193 48 H 3.434141 5.704554 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037087 7.928984 6.716766 27 C 8.706947 9.616767 9.374747 8.153616 7.066769 28 C 10.089809 11.000317 10.734778 9.492244 8.429268 29 C 10.846834 11.857040 11.718217 10.530617 9.386351 30 C 10.325531 11.435309 11.459014 10.365936 9.133234 31 C 8.970764 10.103970 10.188218 9.146923 7.882902 32 H 7.861692 8.307914 8.037779 7.274607 6.769230 33 H 9.091094 10.051048 10.100869 9.189870 8.135231 34 H 5.119819 6.011379 5.855899 4.737742 3.548400 35 H 6.800500 8.070178 8.399377 7.541775 6.166719 36 H 2.929321 4.249267 5.271650 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683346 7.410352 6.424806 42 H 11.924510 12.923850 12.756463 11.548464 10.425901 43 H 11.052967 12.214987 12.322074 11.275188 10.009888 44 H 7.096853 8.254951 8.566857 7.787661 6.550982 45 H 5.418778 6.521219 6.821033 6.100107 4.907637 46 H 6.437411 7.422765 7.300714 6.143293 4.914363 47 H 6.772032 7.925773 8.079167 7.113905 5.803904 48 H 7.827755 8.929295 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636800 6.471259 7.242262 7.251098 33 H 3.123111 3.608493 4.018167 4.037136 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338174 9.148755 10.518065 11.161000 10.515352 38 H 10.058891 10.640908 12.026471 12.853651 12.385877 39 H 8.153817 8.194059 9.479236 10.610487 10.587445 40 H 5.895934 6.129917 7.470296 8.476716 8.315538 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956624 4.914239 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844002 8.692572 8.555305 5.240098 5.202169 37 H 9.137856 8.320779 9.275910 5.648712 6.813205 38 H 11.038834 9.063657 10.896914 7.035361 8.940033 39 H 9.445055 7.327851 9.457114 5.023245 8.080638 40 H 7.124041 6.406722 7.537783 2.760488 5.623175 41 H 3.368442 5.282084 4.153977 3.166231 4.518356 42 H 3.389593 8.028323 4.804130 6.929047 6.056311 43 H 2.135144 8.044022 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700686 3.634143 2.571259 45 H 4.099360 4.583056 3.797432 2.546994 3.019472 46 H 4.247888 7.381620 6.215949 2.660784 3.061639 47 H 4.429022 8.571897 6.826821 3.898462 2.516648 48 H 3.068109 7.874328 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814383 10.102517 7.348776 5.443108 42 H 11.085497 12.244298 13.925655 11.587187 9.496231 43 H 9.711946 11.159183 13.134123 11.549282 9.234260 44 H 6.034576 7.108879 9.064565 8.301804 6.104197 45 H 4.819493 5.519736 7.341623 6.672100 4.591777 46 H 5.809222 6.874064 8.448862 6.369898 4.033722 47 H 5.372344 6.959546 8.856137 7.532477 5.145938 48 H 6.701114 8.107870 9.919503 8.081767 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400050 6.061615 4.762851 4.396052 47 H 4.894155 6.877868 5.989447 4.917823 4.818020 48 H 3.550420 5.136699 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151967819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2800 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000102 -0.000000972 -0.000000780 2 9 -0.000000048 -0.000000140 -0.000000109 3 9 0.000000865 0.000001380 0.000000568 4 8 0.000000149 0.000000399 0.000000216 5 7 -0.000000595 0.000000040 0.000000752 6 7 -0.000000873 0.000000516 0.000000682 7 7 -0.000000692 0.000000742 0.000001273 8 7 0.000000003 -0.000000312 -0.000000339 9 7 -0.000000313 -0.000000128 -0.000000026 10 6 -0.000000835 0.000000657 0.000000906 11 6 -0.000000536 0.000000461 0.000000776 12 6 -0.000000375 0.000000097 0.000000281 13 6 0.000000161 -0.000000075 -0.000000057 14 6 0.000000225 -0.000000233 -0.000000337 15 6 0.000000749 -0.000000078 -0.000000593 16 6 0.000000151 -0.000000567 -0.000000375 17 6 -0.000000251 -0.000001102 -0.000000609 18 6 0.000000032 -0.000000583 -0.000000713 19 6 -0.000000030 -0.000000429 0.000000131 20 6 -0.000000135 -0.000000571 -0.000000392 21 6 -0.000000426 -0.000000857 -0.000000400 22 6 -0.000000673 -0.000000648 -0.000000267 23 6 -0.000000182 -0.000000345 -0.000000248 24 6 0.000000114 -0.000000063 -0.000000237 25 6 0.000000006 -0.000000097 -0.000000264 26 6 0.000000256 0.000000402 0.000000060 27 6 0.000000420 0.000000786 0.000000344 28 6 0.000000790 0.000000932 0.000000348 29 6 0.000000566 0.000000865 0.000000328 30 6 0.000000323 0.000000468 0.000000176 31 6 0.000000355 0.000000111 0.000000047 32 1 -0.000001002 0.000000788 0.000001246 33 1 -0.000000638 0.000000453 0.000000683 34 1 0.000000162 0.000000177 -0.000000008 35 1 0.000000195 -0.000000422 -0.000000440 36 1 -0.000000418 -0.000001299 -0.000000836 37 1 -0.000000593 -0.000001168 -0.000000539 38 1 -0.000000647 -0.000000986 -0.000000332 39 1 0.000000287 0.000000215 0.000000018 40 1 0.000000320 0.000000033 -0.000000111 41 1 0.000000566 0.000000879 0.000000356 42 1 0.000000741 0.000001046 0.000000354 43 1 0.000000304 0.000000336 0.000000046 44 1 -0.000000499 -0.000000221 0.000000196 45 1 -0.000000503 -0.000000274 0.000000072 46 1 0.000000858 0.000000097 -0.000000477 47 1 0.000000884 -0.000000355 -0.000000850 48 1 0.000000883 0.000000049 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000057 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 2.55D-11 DEPred=-1.90D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00236 0.00303 0.00319 0.00398 0.00776 Eigenvalues --- 0.00927 0.01016 0.01368 0.01556 0.01658 Eigenvalues --- 0.01805 0.01890 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02305 0.02400 Eigenvalues --- 0.02445 0.02502 0.02632 0.03148 0.04390 Eigenvalues --- 0.04736 0.04868 0.05150 0.05451 0.05566 Eigenvalues --- 0.05622 0.06089 0.06566 0.06897 0.07202 Eigenvalues --- 0.08077 0.08346 0.08976 0.09618 0.12727 Eigenvalues --- 0.14833 0.15312 0.15834 0.15933 0.15962 Eigenvalues --- 0.15989 0.16001 0.16008 0.16009 0.16017 Eigenvalues --- 0.16023 0.16114 0.16128 0.16902 0.18757 Eigenvalues --- 0.19434 0.19850 0.21327 0.21711 0.21866 Eigenvalues --- 0.22205 0.22834 0.22985 0.23624 0.23745 Eigenvalues --- 0.23985 0.24365 0.24609 0.24906 0.24974 Eigenvalues --- 0.25065 0.25140 0.25482 0.25884 0.26680 Eigenvalues --- 0.28265 0.29305 0.30564 0.30734 0.31898 Eigenvalues --- 0.33169 0.33725 0.34101 0.34446 0.34523 Eigenvalues --- 0.34601 0.34739 0.34811 0.35162 0.35341 Eigenvalues --- 0.35421 0.35470 0.35488 0.35505 0.35579 Eigenvalues --- 0.35781 0.35969 0.36166 0.36317 0.37019 Eigenvalues --- 0.39386 0.39788 0.41473 0.42367 0.42718 Eigenvalues --- 0.43289 0.44340 0.45047 0.45631 0.46830 Eigenvalues --- 0.47024 0.47302 0.47470 0.47975 0.48178 Eigenvalues --- 0.48266 0.49083 0.50257 0.51089 0.51602 Eigenvalues --- 0.53237 0.53867 0.54643 0.56337 0.59552 Eigenvalues --- 0.64152 0.67325 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.51041968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36378459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84335 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.146924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961953 7.973193 6.686263 2 9 0 -2.017047 10.803567 2.800270 3 9 0 2.367667 9.393025 -0.053813 4 8 0 1.083262 8.432206 4.456983 5 7 0 1.115184 11.191248 5.098504 6 7 0 2.098563 10.919096 5.979736 7 7 0 2.727793 12.578458 4.577383 8 7 0 -0.485001 7.382068 6.489161 9 7 0 3.758858 4.215575 11.981490 10 6 0 3.039452 11.775682 5.626303 11 6 0 1.508644 12.177224 4.271040 12 6 0 -0.112509 10.433361 5.107229 13 6 0 -0.056902 9.194245 4.173444 14 6 0 -1.349258 8.335525 4.372094 15 6 0 -1.353014 7.109462 3.452106 16 6 0 -1.469539 7.890088 5.802524 17 6 0 -2.182040 7.279750 8.045873 18 6 0 -0.861747 7.036275 7.768034 19 6 0 2.977929 4.697895 11.268855 20 6 0 0.125392 6.445017 8.681238 21 6 0 -0.112232 6.373111 10.060937 22 6 0 0.817143 5.799489 10.912009 23 6 0 2.015265 5.289633 10.393450 24 6 0 2.268030 5.364715 9.017981 25 6 0 1.329366 5.937654 8.174895 26 6 0 0.057225 9.651101 2.724515 27 6 0 1.174564 9.305657 1.964298 28 6 0 1.282508 9.740920 0.652582 29 6 0 0.310011 10.521380 0.047559 30 6 0 -0.809299 10.873658 0.794000 31 6 0 -0.914879 10.437471 2.104075 32 1 0 3.984004 11.826379 6.150842 33 1 0 0.881889 12.566847 3.480812 34 1 0 0.929520 8.011453 5.323501 35 1 0 -2.212380 8.964091 4.134465 36 1 0 -2.732098 7.071758 8.952301 37 1 0 -1.024556 6.785449 10.479738 38 1 0 0.627193 5.750475 11.978812 39 1 0 3.196470 4.971542 8.617821 40 1 0 1.520121 5.990663 7.108885 41 1 0 1.954780 8.699927 2.408046 42 1 0 0.430088 10.843358 -0.980671 43 1 0 -1.602568 11.481863 0.373419 44 1 0 -0.937587 11.088666 4.821829 45 1 0 -0.264826 10.108367 6.138160 46 1 0 -0.464724 6.500496 3.634442 47 1 0 -2.240794 6.498000 3.633351 48 1 0 -1.355327 7.415923 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899469 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641567 4.240279 4.787500 0.000000 5 N 5.431380 3.904234 5.598991 2.832822 0.000000 6 N 5.897995 5.201980 6.229367 3.087755 1.348210 7 N 7.617679 5.368601 5.632464 4.462105 2.190074 8 N 2.554128 5.259443 7.415671 2.773443 4.359400 9 N 9.344968 12.690844 13.175353 9.030891 10.150099 10 C 7.183265 5.873641 6.196133 4.046334 2.079169 11 C 6.594954 4.059630 5.214790 3.773683 1.345979 12 C 4.082291 3.014362 5.819788 2.420188 1.442809 13 C 4.030453 2.884041 4.877269 1.400383 2.493500 14 C 2.843843 3.001301 5.875585 2.435920 3.841393 15 C 3.714092 3.809494 5.599071 2.948707 5.046147 16 C 1.736433 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321460 9.527365 4.987031 5.904107 18 C 2.541438 6.340811 8.784343 4.085920 5.319628 19 C 8.185959 11.573501 12.272713 7.996026 9.149135 20 C 3.980823 7.627109 9.487870 4.765582 6.028464 21 C 4.697829 8.716338 10.843337 6.088791 7.024723 22 C 6.071531 9.943527 11.643319 6.976344 7.934527 23 C 6.761467 10.213687 11.229752 6.781301 7.979703 24 C 6.292360 9.306069 9.926463 5.622800 7.116167 25 C 4.977435 7.985122 8.984948 4.483997 6.091822 26 C 5.256069 2.374136 3.622685 2.353700 3.021118 27 C 6.417412 3.623391 2.346040 2.642864 3.658172 28 C 7.585882 4.077849 1.340744 4.028139 4.679495 29 C 7.827605 3.615557 2.348916 4.940201 5.158399 30 C 6.911250 2.342795 3.606130 4.791651 4.725807 31 C 5.591031 1.354064 4.064782 3.681009 3.695394 32 H 7.961158 6.948747 6.857952 4.775340 3.121047 33 H 6.793503 3.460653 4.977375 4.253083 2.136264 34 H 4.123365 4.779629 5.735200 0.975461 3.193147 35 H 2.838205 2.280768 6.221133 3.353830 4.118529 36 H 2.449560 7.230849 10.606883 6.051089 6.828142 37 H 4.422069 8.723792 11.369360 6.590014 7.276485 38 H 6.770046 10.806081 12.691789 7.998600 8.785146 39 H 7.118075 9.748701 9.769016 5.809855 7.443257 40 H 4.919149 7.364765 7.974876 3.631056 5.590321 41 H 6.557860 4.511602 2.590679 2.242623 3.761671 42 H 8.861470 4.503951 2.591667 5.984010 6.127541 43 H 7.349196 2.553720 4.506499 5.761040 5.458669 44 H 4.156963 2.309375 6.129583 3.357636 2.073871 45 H 3.483372 3.833418 6.766259 2.730057 2.039103 46 H 4.209347 4.649943 5.476530 2.608512 5.161660 47 H 3.466487 4.391127 6.573756 3.933049 5.952801 48 H 4.608306 3.474431 4.879190 3.346282 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409635 6.401516 0.000000 9 N 9.149581 11.217027 7.629069 0.000000 10 C 1.320578 1.357134 5.698258 9.902583 0.000000 11 C 2.202393 1.319529 5.646965 11.309393 2.083590 12 C 2.426117 3.598540 3.370293 10.045088 3.464985 13 C 3.299065 4.401203 2.971499 10.015626 4.285093 14 C 4.598567 5.887866 2.477498 10.048370 5.715636 15 C 5.728490 6.915862 3.170404 10.356457 6.767163 16 C 4.683763 6.410879 1.303407 8.889196 5.954821 17 C 5.986428 8.013313 2.305160 7.757095 7.302856 18 C 5.199783 7.333542 1.377325 6.859997 6.501411 19 C 8.212880 10.341258 6.483990 1.162038 9.051919 20 C 5.586493 7.825165 2.460863 5.391117 6.800027 21 C 6.496907 8.754509 3.730219 4.829992 7.667259 22 C 7.223554 9.472723 4.874599 3.508028 8.282042 23 C 7.153927 9.352075 5.086559 2.591445 8.114400 24 C 6.333308 8.483417 4.247802 3.510766 7.293769 25 C 5.497740 7.681013 2.867046 4.833028 6.595626 26 C 4.046150 4.374296 4.428892 11.355114 4.672033 27 C 4.425007 4.466761 5.189291 11.529599 4.794695 28 C 5.516576 5.054160 6.538649 12.845463 5.653760 29 C 6.208689 5.531414 7.209824 13.931132 6.336048 30 C 5.945551 5.452645 6.688141 13.797031 6.243211 31 C 4.932903 4.895930 5.361835 12.574543 5.462017 32 H 2.099364 2.149293 6.311764 9.590177 1.081614 33 H 3.231098 2.147083 6.148210 12.258965 3.143907 34 H 3.201826 4.964676 1.937978 8.169618 4.325843 35 H 5.080482 6.137192 3.321330 10.944400 6.141040 36 H 6.853717 8.903598 3.348551 7.711438 8.154750 37 H 6.862283 9.081678 4.070845 5.633876 8.060671 38 H 8.054098 10.286643 5.833981 3.487584 9.081657 39 H 6.598355 8.626121 4.888256 3.493141 7.434390 40 H 5.089108 7.160029 2.518051 5.648465 6.162212 41 H 4.207416 4.510718 4.934043 10.724502 4.581917 42 H 7.157989 6.259551 8.283496 14.934050 7.164504 43 H 6.741355 6.134155 7.447119 14.706840 7.016229 44 H 3.253876 3.964119 4.089463 10.979833 4.115339 45 H 2.503594 4.182480 2.757606 9.222773 3.736334 46 H 5.620931 6.929856 2.987809 9.629783 6.638851 47 H 6.624321 7.908857 3.466992 10.530750 7.727017 48 H 6.082206 6.931863 4.177769 11.319934 6.979256 11 12 13 14 15 11 C 0.000000 12 C 2.523571 0.000000 13 C 3.370256 1.552564 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877240 3.914919 2.558624 1.532847 0.000000 16 C 5.440088 2.965333 2.519975 1.503001 2.479399 17 C 7.201095 4.781616 4.814272 3.912139 4.671078 18 C 6.654103 4.379661 4.269156 3.668531 4.344414 19 C 10.347394 8.967274 8.931530 8.917522 9.256040 20 C 7.363521 5.360693 5.283153 4.931261 5.474577 21 C 8.356906 6.405065 6.528740 6.143634 6.764495 22 C 9.233426 7.485485 7.595827 7.341339 7.878817 23 C 9.229274 7.676555 7.630751 7.540173 7.927127 24 C 8.337889 6.830235 6.598496 6.595055 6.865498 25 C 7.362368 5.630360 5.342166 5.233173 5.556350 26 C 3.298432 2.513577 1.523528 2.534453 2.996346 27 C 3.698454 3.578587 2.531648 3.620541 3.664082 28 C 4.368060 4.719050 3.806487 4.768239 4.659172 29 C 4.692156 5.078044 4.349579 5.121791 5.098802 30 C 4.377436 4.391278 3.848008 4.420004 4.640078 31 C 3.687267 3.108496 2.562035 3.122623 3.617291 32 H 3.127963 4.450960 5.212212 6.617680 7.616840 33 H 1.081243 2.861087 3.568684 4.865849 5.897344 34 H 4.335517 2.645418 1.922150 2.490588 3.086368 35 H 4.918221 2.741256 2.168081 1.093866 2.154942 36 H 8.121815 5.739965 5.873594 4.948499 5.670576 37 H 8.604434 6.557663 6.819678 6.309634 7.042761 38 H 10.074216 8.348367 8.558699 8.273512 8.858487 39 H 8.582838 7.287322 6.940327 7.071507 7.207851 40 H 6.806397 5.139034 4.622419 4.606706 4.783163 41 H 3.970060 3.816289 2.721735 3.860950 3.815906 42 H 5.524758 6.125768 5.433381 6.173119 6.063905 43 H 5.035337 5.072336 4.697070 5.094410 5.353362 44 H 2.733564 1.091619 2.187427 2.819844 4.228804 45 H 3.303257 1.091623 2.176916 2.727261 4.170428 46 H 6.043565 4.214330 2.777251 2.166532 1.092312 47 H 6.835095 4.710518 3.511527 2.171883 1.093110 48 H 5.861840 4.238082 2.825265 2.173080 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719913 3.027636 2.501792 3.716788 1.401857 22 C 5.975479 4.404657 3.772650 2.451498 2.423131 23 C 6.323198 5.204715 4.268580 1.429408 2.799679 24 C 5.539503 4.941202 3.761913 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241351 5.754903 10.299053 6.765070 27 C 4.871047 7.235789 6.555914 10.538423 7.375724 28 C 6.125459 8.527673 7.908388 11.874839 8.755640 29 C 6.573441 8.982845 8.551299 12.920845 9.549411 30 C 5.867105 8.209156 7.960239 12.736001 9.093681 31 C 4.524968 6.847033 6.606920 11.493036 7.764080 32 H 6.734749 7.891963 7.002979 8.832979 7.088784 33 H 5.726397 7.627636 7.211640 11.267980 8.068056 34 H 2.449424 4.198631 3.183606 7.107944 3.791404 35 H 2.118423 4.258760 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214037 6.603489 2.937947 37 H 4.826445 2.740037 2.728142 4.582627 2.161683 38 H 6.864457 5.069368 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674065 3.406856 40 H 3.775244 4.030594 2.683483 4.593669 2.150349 41 H 4.889200 7.135493 6.279333 9.776350 6.912613 42 H 7.638201 10.049926 9.628217 13.939479 10.620298 43 H 6.511047 8.766989 8.659815 13.627681 9.867904 44 H 3.387571 5.143050 5.010763 9.886221 6.130942 45 H 2.546517 3.913586 3.528534 8.130971 4.476567 46 H 2.764272 4.797617 4.187036 8.566533 5.081483 47 H 2.690364 4.481621 4.391709 9.422121 5.575196 48 H 3.434142 5.704545 5.400858 10.235465 6.522963 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385693 0.000000 26 C 8.037227 9.080058 9.037084 7.928964 6.716746 27 C 8.706964 9.616782 9.374744 8.153596 7.066747 28 C 10.089826 11.000331 10.734776 9.492224 8.429248 29 C 10.846851 11.857053 11.718214 10.530598 9.386331 30 C 10.325548 11.435322 11.459011 10.365918 9.133215 31 C 8.970781 10.103983 10.188215 9.146904 7.882883 32 H 7.861688 8.307895 8.037706 7.274487 6.769119 33 H 9.091132 10.051070 10.100839 9.189794 8.135161 34 H 5.119835 6.011392 5.855897 4.737722 3.548375 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929314 4.249263 5.271655 5.283900 4.287895 37 H 1.085243 2.133267 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156964 3.407005 3.872708 39 H 3.872272 3.407344 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084239 41 H 8.261558 9.056718 8.683342 7.410330 6.424783 42 H 11.924526 12.923864 12.756460 11.548446 10.425882 43 H 11.052984 12.215001 12.322072 11.275171 10.009871 44 H 7.096896 8.254984 8.566860 7.787637 6.550958 45 H 5.418819 6.521251 6.821034 6.100079 4.907604 46 H 6.437415 7.422774 7.300735 6.143324 4.914394 47 H 6.772018 7.925765 8.079179 7.113934 5.803934 48 H 7.827757 8.929302 8.928954 7.816111 6.534937 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408795 1.386256 0.000000 29 C 2.826195 2.428852 1.385973 0.000000 30 C 2.443849 2.786384 2.383013 1.390730 0.000000 31 C 1.395819 2.380401 2.724064 2.395131 1.384811 32 H 5.647224 5.636855 6.471328 7.242328 7.251150 33 H 3.123080 3.608439 4.018114 4.037104 3.598050 34 H 3.194382 3.608221 4.993310 5.875295 5.633124 35 H 2.758813 4.037039 4.994118 5.048803 4.095581 36 H 7.295111 8.311708 9.598272 10.022412 9.203774 37 H 8.338207 9.148786 10.518097 11.161031 10.515384 38 H 10.058915 10.640932 12.026495 12.853675 12.385901 39 H 8.153783 8.194023 9.479201 10.610454 10.587413 40 H 5.895895 6.129875 7.470257 8.476679 8.315504 41 H 2.146065 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164872 1.084472 44 H 2.730379 3.975648 4.912012 4.967088 4.035602 45 H 3.459159 4.487461 5.711465 6.131594 5.426063 46 H 3.320649 3.653159 4.737579 5.443661 5.226029 47 H 4.006111 4.725817 5.640494 5.962558 5.409018 48 H 2.663564 3.188115 3.927904 4.238658 3.852736 31 32 33 34 35 31 C 0.000000 32 H 6.504186 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433066 4.956614 4.914202 0.000000 35 H 2.824330 7.117137 4.793914 3.491828 0.000000 36 H 7.844011 8.692561 8.555354 5.240101 5.202170 37 H 9.137890 8.320817 9.275994 5.648741 6.813215 38 H 11.038857 9.063666 10.896963 7.035381 8.940039 39 H 9.445023 7.327686 9.456997 5.023212 8.080631 40 H 7.124005 6.406571 7.537669 2.760434 5.623168 41 H 3.368441 5.282137 4.153913 3.166233 4.518354 42 H 3.389593 8.028395 4.804100 6.929048 6.056311 43 H 2.135144 8.044072 4.123786 6.554276 4.566893 44 H 2.794773 5.150976 2.700710 3.634144 2.571261 45 H 4.099356 4.583043 3.797443 2.546994 3.019459 46 H 4.247874 7.381631 6.215913 2.660795 3.061638 47 H 4.429015 8.571902 6.826809 3.898466 2.516651 48 H 3.068097 7.874354 5.718252 3.755447 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308839 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298469 4.957222 4.301649 0.000000 40 H 4.759025 4.297641 4.956935 2.475003 0.000000 41 H 8.212492 8.814413 10.102540 7.348738 5.443062 42 H 11.085500 12.244329 13.925678 11.587154 9.496196 43 H 9.711955 11.159216 13.134147 11.549252 9.234228 44 H 6.034618 7.108951 9.064615 8.301758 6.104146 45 H 4.819524 5.519808 7.341672 6.672050 4.591714 46 H 5.809213 6.874059 8.448866 6.369938 4.033769 47 H 5.372318 6.959517 8.856120 7.532519 5.145989 48 H 6.701101 8.107866 9.919506 8.081798 5.695885 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524468 0.000000 44 H 4.460740 5.966550 4.514992 0.000000 45 H 4.563343 7.190332 6.075219 1.773787 0.000000 46 H 3.492211 6.400031 6.061599 4.762855 4.396055 47 H 4.894148 6.877859 5.989440 4.917829 4.818015 48 H 3.550422 5.136687 4.551151 4.417391 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310895 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150591128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000023 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2602 2510. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000556 -0.000001149 -0.000000654 2 9 0.000000020 -0.000000194 -0.000000274 3 9 0.000001196 0.000001282 0.000000355 4 8 0.000000813 0.000000265 -0.000000682 5 7 -0.000001110 0.000001031 -0.000000040 6 7 -0.000000213 0.000000213 0.000001000 7 7 -0.000000810 0.000000779 0.000001073 8 7 -0.000000363 -0.000000230 -0.000000699 9 7 -0.000000299 -0.000000155 -0.000000064 10 6 -0.000000574 0.000000591 0.000001166 11 6 -0.000001166 -0.000000156 0.000001113 12 6 -0.000000132 -0.000000861 -0.000000164 13 6 -0.000000637 0.000001345 0.000000052 14 6 0.000000374 -0.000000434 -0.000000639 15 6 0.000000790 -0.000000193 -0.000000316 16 6 0.000000785 -0.000000502 -0.000000427 17 6 -0.000000123 -0.000000644 -0.000001082 18 6 -0.000000160 -0.000001057 0.000000237 19 6 -0.000000063 -0.000000384 0.000000157 20 6 -0.000000119 -0.000000558 -0.000000258 21 6 -0.000000444 -0.000000738 -0.000001017 22 6 0.000000037 -0.000000945 -0.000000442 23 6 -0.000000559 -0.000000203 -0.000000025 24 6 -0.000000135 -0.000000015 -0.000000155 25 6 0.000000002 -0.000000198 -0.000000061 26 6 0.000000585 0.000000041 0.000000293 27 6 0.000000643 0.000000695 0.000000333 28 6 -0.000000004 0.000001294 0.000000712 29 6 0.000000952 0.000000675 0.000000141 30 6 0.000000415 0.000000394 0.000000187 31 6 -0.000000151 0.000000656 0.000000058 32 1 -0.000000852 0.000000824 0.000001287 33 1 -0.000000546 0.000000503 0.000000844 34 1 0.000000049 -0.000000188 0.000000798 35 1 0.000000046 -0.000000411 -0.000000406 36 1 -0.000000161 -0.000001331 -0.000000860 37 1 -0.000000577 -0.000001068 -0.000000536 38 1 -0.000000566 -0.000000944 -0.000000381 39 1 0.000000226 0.000000177 0.000000116 40 1 0.000000228 0.000000053 -0.000000204 41 1 0.000000641 0.000000871 0.000000342 42 1 0.000000720 0.000001004 0.000000482 43 1 0.000000284 0.000000305 0.000000129 44 1 -0.000000497 -0.000000176 -0.000000010 45 1 -0.000000607 -0.000000127 0.000000372 46 1 0.000000874 0.000000099 -0.000000545 47 1 0.000000808 -0.000000356 -0.000000844 48 1 0.000000936 0.000000120 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000843 RMS 0.000000154 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 19 118 DE= 5.59D-11 DEPred=-3.15D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.49384958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535323D-03 Quartic linear search produced a step of -0.81743. 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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84335 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 -0.00000 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0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 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D28 0.01298 -0.00000 -0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 0.00000 -0.00000 -0.00000 -0.00000 3.13934 D30 0.90268 0.00000 0.00001 0.00000 0.00002 0.90270 D31 3.02131 0.00000 0.00001 0.00000 0.00002 3.02132 D32 -1.14872 0.00000 0.00001 0.00000 0.00002 -1.14871 D33 3.03512 -0.00000 0.00001 0.00000 0.00001 3.03513 D34 -1.12944 -0.00000 0.00001 0.00000 0.00001 -1.12943 D35 0.98372 0.00000 0.00001 0.00000 0.00001 0.98373 D36 -1.15920 -0.00000 0.00001 0.00000 0.00001 -1.15919 D37 0.95943 -0.00000 0.00001 0.00000 0.00001 0.95944 D38 3.07259 0.00000 0.00001 0.00000 0.00001 3.07260 D39 -1.04401 0.00000 0.00001 0.00000 0.00001 -1.04400 D40 1.08435 0.00000 0.00001 0.00000 0.00001 1.08436 D41 -3.13481 0.00000 0.00001 0.00000 0.00001 -3.13480 D42 3.12475 0.00000 0.00001 0.00000 0.00001 3.12476 D43 -1.03007 0.00000 0.00001 0.00000 0.00001 -1.03006 D44 1.03395 -0.00000 0.00001 0.00000 0.00001 1.03396 D45 1.01930 -0.00000 0.00001 0.00000 0.00001 1.01931 D46 -3.13552 0.00000 0.00001 0.00000 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0.00315 D83 0.00826 0.00000 0.00000 -0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D87 -3.11575 0.00000 0.00000 -0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 -0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 -0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 -0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D100 0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 -0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 0.00000 0.00406 D112 -3.13747 0.00000 -0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.747583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973212 6.686268 2 9 0 -2.017047 10.803558 2.800268 3 9 0 2.367688 9.393046 -0.053798 4 8 0 1.083267 8.432205 4.456986 5 7 0 1.115168 11.191259 5.098499 6 7 0 2.098576 10.919099 5.979697 7 7 0 2.727746 12.578501 4.577365 8 7 0 -0.485001 7.382056 6.489160 9 7 0 3.758843 4.215541 11.981487 10 6 0 3.039445 11.775705 5.626258 11 6 0 1.508594 12.177259 4.271047 12 6 0 -0.112512 10.433354 5.107234 13 6 0 -0.056899 9.194242 4.173446 14 6 0 -1.349251 8.335514 4.372092 15 6 0 -1.352994 7.109448 3.452110 16 6 0 -1.469535 7.890084 5.802524 17 6 0 -2.182034 7.279771 8.045879 18 6 0 -0.861746 7.036277 7.768037 19 6 0 2.977916 4.697868 11.268854 20 6 0 0.125390 6.445012 8.681240 21 6 0 -0.112215 6.373145 10.060944 22 6 0 0.817156 5.799516 10.912015 23 6 0 2.015255 5.289613 10.393451 24 6 0 2.268002 5.364657 9.017975 25 6 0 1.329342 5.937604 8.174891 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174576 9.305666 1.964308 28 6 0 1.282524 9.740933 0.652593 29 6 0 0.310026 10.521388 0.047566 30 6 0 -0.809290 10.873659 0.794004 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984010 11.826403 6.150771 33 1 0 0.881811 12.566893 3.480846 34 1 0 0.929526 8.011449 5.323504 35 1 0 -2.212377 8.964073 4.134456 36 1 0 -2.732089 7.071790 8.952312 37 1 0 -1.024520 6.785521 10.479749 38 1 0 0.627222 5.750533 11.978823 39 1 0 3.196425 4.971448 8.617812 40 1 0 1.520082 5.990584 7.108876 41 1 0 1.954794 8.699939 2.408058 42 1 0 0.430106 10.843368 -0.980662 43 1 0 -1.602560 11.481861 0.373420 44 1 0 -0.937600 11.088649 4.821838 45 1 0 -0.264820 10.108360 6.138167 46 1 0 -0.464704 6.500485 3.634458 47 1 0 -2.240774 6.497984 3.633347 48 1 0 -1.355295 7.415906 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904223 5.598977 2.832832 0.000000 6 N 5.897997 5.201968 6.229311 3.087741 1.348211 7 N 7.617660 5.368571 5.632445 4.462127 2.190074 8 N 2.554128 5.259446 7.415674 2.773447 4.359416 9 N 9.344968 12.690849 13.175354 9.030896 10.150132 10 C 7.183263 5.873619 6.196076 4.046334 2.079170 11 C 6.594924 4.059604 5.214803 3.773713 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841395 15 C 3.714107 3.809503 5.599079 2.948699 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251364 17 C 1.713962 6.321451 9.527365 4.987029 5.904095 18 C 2.541439 6.340809 8.784344 4.085921 5.319634 19 C 8.185959 11.573507 12.272714 7.996031 9.149166 20 C 3.980823 7.627109 9.487871 4.765584 6.028479 21 C 4.697831 8.716327 10.843326 6.088781 7.024710 22 C 6.071533 9.943520 11.643310 6.976336 7.934524 23 C 6.761467 10.213690 11.229754 6.781305 7.979730 24 C 6.292358 9.306083 9.926476 5.622817 7.116222 25 C 4.977434 7.985136 8.984963 4.484016 6.091876 26 C 5.256063 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911244 2.342795 3.606130 4.791650 4.725790 31 C 5.591023 1.354064 4.064782 3.681010 3.695380 32 H 7.961165 6.948725 6.857872 4.775333 3.121048 33 H 6.793460 3.460624 4.977434 4.253126 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193162 35 H 2.838203 2.280771 6.221133 3.353831 4.118531 36 H 2.449562 7.230838 10.606883 6.051085 6.828125 37 H 4.422072 8.723770 11.369339 6.589993 7.276445 38 H 6.770049 10.806067 12.691772 7.998586 8.785127 39 H 7.118074 9.748723 9.769040 5.809883 7.443335 40 H 4.919145 7.364788 7.974903 3.631094 5.590402 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127523 43 H 7.349189 2.553719 4.506499 5.761040 5.458651 44 H 4.156924 2.309379 6.129586 3.357636 2.073868 45 H 3.483354 3.833428 6.766254 2.730056 2.039105 46 H 4.209357 4.649955 5.476549 2.608507 5.161664 47 H 3.466513 4.391132 6.573762 3.933045 5.952802 48 H 4.608321 3.474445 4.879191 3.346267 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409660 6.401542 0.000000 9 N 9.149626 11.217098 7.629068 0.000000 10 C 1.320579 1.357134 5.698287 9.902654 0.000000 11 C 2.202392 1.319529 5.646983 11.309441 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299052 4.401205 2.971502 10.015630 4.285085 14 C 4.598567 5.887867 2.477496 10.048368 5.715637 15 C 5.728479 6.915864 3.170394 10.356439 6.767155 16 C 4.683774 6.410884 1.303407 8.889195 5.954832 17 C 5.986438 8.013306 2.305159 7.757095 7.302865 18 C 5.199805 7.333559 1.377326 6.859997 6.501437 19 C 8.212925 10.341324 6.483990 1.162038 9.051986 20 C 5.586524 7.825199 2.460863 5.391117 6.800068 21 C 6.496912 8.754511 3.730216 4.829993 7.667272 22 C 7.223567 9.472739 4.874597 3.508029 8.282067 23 C 7.153969 9.352133 5.086559 2.591445 8.114461 24 C 6.333377 8.483509 4.247803 3.510766 7.293861 25 C 5.497807 7.681096 2.867048 4.833027 6.595711 26 C 4.046120 4.374283 4.428894 11.355117 4.672004 27 C 4.424962 4.466749 5.189293 11.529600 4.794653 28 C 5.516525 5.054136 6.538651 12.845464 5.653707 29 C 6.208644 5.531379 7.209827 13.931134 6.335995 30 C 5.945516 5.452607 6.688143 13.797034 6.243166 31 C 4.932877 4.895900 5.361837 12.574547 5.461983 32 H 2.099364 2.149293 6.311798 9.590264 1.081614 33 H 3.231099 2.147082 6.148225 12.259008 3.143907 34 H 3.201827 4.964704 1.937982 8.169620 4.325858 35 H 5.080488 6.137188 3.321331 10.944401 6.141041 36 H 6.853726 8.903585 3.348550 7.711437 8.154757 37 H 6.862264 9.081644 4.070839 5.633878 8.060653 38 H 8.054097 10.286639 5.833978 3.487586 9.081663 39 H 6.598444 8.626246 4.888259 3.493139 7.434511 40 H 5.089201 7.160144 2.518055 5.648465 6.162325 41 H 4.207369 4.510720 4.934046 10.724503 4.581879 42 H 7.157941 6.259513 8.283499 14.934052 7.164446 43 H 6.741324 6.134111 7.447121 14.706844 7.016185 44 H 3.253883 3.964112 4.089455 10.979834 4.115340 45 H 2.503608 4.182481 2.757609 9.222774 3.736343 46 H 5.620916 6.929870 2.987793 9.629757 6.638846 47 H 6.624317 7.908859 3.466986 10.530736 7.727014 48 H 6.082183 6.931856 4.177758 11.319912 6.979235 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201075 4.781594 4.814264 3.912139 4.671085 18 C 6.654108 4.379652 4.269154 3.668531 4.344411 19 C 10.347439 8.967280 8.931534 8.917520 9.256024 20 C 7.363540 5.360689 5.283153 4.931260 5.474568 21 C 8.356893 6.405040 6.528727 6.143629 6.764492 22 C 9.233426 7.485467 7.595818 7.341335 7.878811 23 C 9.229312 7.676558 7.630754 7.540171 7.927112 24 C 8.337960 6.830259 6.598511 6.595055 6.865476 25 C 7.362433 5.630384 5.342182 5.233174 5.556329 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698467 3.578584 2.531648 3.620542 3.664088 28 C 4.368066 4.719046 3.806485 4.768240 4.659180 29 C 4.692148 5.078044 4.349579 5.121794 5.098812 30 C 4.377417 4.391278 3.848008 4.420006 4.640089 31 C 3.687250 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617680 7.616827 33 H 1.081244 2.861085 3.568703 4.865853 5.897363 34 H 4.335546 2.645419 1.922152 2.490588 3.086359 35 H 4.918215 2.741262 2.168083 1.093866 2.154941 36 H 8.121789 5.739941 5.873585 4.948500 5.670586 37 H 8.604388 6.557618 6.819654 6.309627 7.042764 38 H 10.074197 8.348338 8.558683 8.273507 8.858484 39 H 8.582939 7.287361 6.940352 7.071509 7.207824 40 H 6.806494 5.139080 4.622450 4.606708 4.783133 41 H 3.970085 3.816286 2.721735 3.860952 3.815909 42 H 5.524748 6.125768 5.433381 6.173121 6.063916 43 H 5.035310 5.072337 4.697070 5.094412 5.353373 44 H 2.733552 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043585 4.214329 2.777255 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238080 2.825261 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754902 10.299057 6.765071 27 C 4.871047 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573441 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209151 7.960238 12.736004 9.093681 31 C 4.524967 6.847026 6.606919 11.493040 7.764080 32 H 6.734764 7.891984 7.003015 8.833064 7.088836 33 H 5.726391 7.627603 7.211637 11.268020 8.068067 34 H 2.449424 4.198629 3.183607 7.107947 3.791405 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638202 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766982 8.659814 13.627685 9.867904 44 H 3.387554 5.143016 5.010745 9.886221 6.130930 45 H 2.546516 3.913565 3.528525 8.130972 4.476562 46 H 2.764269 4.797619 4.187027 8.566508 5.081467 47 H 2.690368 4.481639 4.391713 9.422108 5.575193 48 H 3.434141 5.704552 5.400855 10.235445 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037215 9.080049 9.037087 7.928978 6.716761 27 C 8.706953 9.616772 9.374746 8.153610 7.066763 28 C 10.089814 11.000322 10.734778 9.492238 8.429262 29 C 10.846840 11.857044 11.718216 10.530612 9.386345 30 C 10.325537 11.435314 11.459014 10.365931 9.133229 31 C 8.970770 10.103975 10.188218 9.146918 7.882897 32 H 7.861714 8.307935 8.037783 7.274593 6.769216 33 H 9.091110 10.051062 10.100871 9.189860 8.135220 34 H 5.119824 6.011384 5.855900 4.737736 3.548393 35 H 6.800503 8.070180 8.399378 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683345 7.410345 6.424799 42 H 11.924515 12.923855 12.756463 11.548458 10.425895 43 H 11.052973 12.214993 12.322075 11.275184 10.009884 44 H 7.096863 8.254959 8.566857 7.787653 6.550973 45 H 5.418791 6.521230 6.821034 6.100098 4.907627 46 H 6.437405 7.422760 7.300712 6.143293 4.914363 47 H 6.772027 7.925769 8.079168 7.113910 5.803910 48 H 7.827752 8.929293 8.928936 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636800 6.471258 7.242260 7.251097 33 H 3.123108 3.608490 4.018163 4.037133 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338184 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385886 39 H 8.153808 8.194048 9.479225 10.610478 10.587436 40 H 5.895923 6.129905 7.470284 8.476705 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975651 4.912015 4.967094 4.035608 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320661 3.653174 4.737597 5.443681 5.226047 47 H 4.006114 4.725821 5.640500 5.962565 5.409024 48 H 2.663565 3.188113 3.927906 4.238668 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504147 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956625 4.914238 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844004 8.692582 8.555312 5.240098 5.202170 37 H 9.137868 8.320813 9.275936 5.648722 6.813210 38 H 11.038842 9.063687 10.896935 7.035368 8.940036 39 H 9.445046 7.327823 9.457094 5.023236 8.080635 40 H 7.124031 6.406692 7.537761 2.760472 5.623172 41 H 3.368442 5.282084 4.153974 3.166231 4.518355 42 H 3.389593 8.028321 4.804127 6.929047 6.056311 43 H 2.135144 8.044021 4.123772 6.554277 4.566894 44 H 2.794777 5.150980 2.700689 3.634142 2.571259 45 H 4.099361 4.583055 3.797433 2.546993 3.019475 46 H 4.247889 7.381619 6.215948 2.660783 3.061638 47 H 4.429020 8.571897 6.826818 3.898462 2.516647 48 H 3.068109 7.874325 5.718273 3.755432 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301648 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102524 7.348764 5.443094 42 H 11.085498 12.244308 13.925663 11.587177 9.496220 43 H 9.711948 11.159194 13.134132 11.549273 9.234251 44 H 6.034581 7.108897 9.064579 8.301790 6.104180 45 H 4.819501 5.519759 7.341639 6.672085 4.591757 46 H 5.809217 6.874056 8.448855 6.369901 4.033728 47 H 5.372340 6.959538 8.856131 7.532485 5.145950 48 H 6.701112 8.107867 9.919500 8.081768 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966556 4.514998 0.000000 45 H 4.563337 7.190333 6.075225 1.773787 0.000000 46 H 3.492223 6.400051 6.061616 4.762852 4.396052 47 H 4.894152 6.877866 5.989446 4.917823 4.818021 48 H 3.550415 5.136696 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151317441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000004 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1363 730. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000110 -0.000001067 -0.000000770 2 9 -0.000000033 -0.000000156 -0.000000100 3 9 0.000000894 0.000001372 0.000000556 4 8 0.000000217 0.000000321 0.000000186 5 7 -0.000000528 0.000000126 0.000000690 6 7 -0.000000765 0.000000549 0.000000671 7 7 -0.000000731 0.000000769 0.000001153 8 7 0.000000079 -0.000000354 -0.000000333 9 7 -0.000000284 -0.000000165 -0.000000002 10 6 -0.000000815 0.000000521 0.000001151 11 6 -0.000000778 0.000000403 0.000000735 12 6 -0.000000377 0.000000011 0.000000186 13 6 0.000000133 0.000000074 0.000000017 14 6 0.000000308 -0.000000218 -0.000000355 15 6 0.000000734 -0.000000116 -0.000000568 16 6 0.000000056 -0.000000536 -0.000000478 17 6 -0.000000202 -0.000001010 -0.000000659 18 6 -0.000000144 -0.000000656 -0.000000510 19 6 -0.000000186 -0.000000295 -0.000000014 20 6 -0.000000139 -0.000000554 -0.000000345 21 6 -0.000000411 -0.000000892 -0.000000431 22 6 -0.000000458 -0.000000725 -0.000000342 23 6 -0.000000236 -0.000000340 -0.000000198 24 6 0.000000066 -0.000000083 -0.000000098 25 6 0.000000090 -0.000000121 -0.000000193 26 6 0.000000253 0.000000376 0.000000137 27 6 0.000000524 0.000000740 0.000000285 28 6 0.000000701 0.000000974 0.000000376 29 6 0.000000607 0.000000855 0.000000300 30 6 0.000000365 0.000000454 0.000000128 31 6 0.000000204 0.000000210 0.000000053 32 1 -0.000000935 0.000000810 0.000001265 33 1 -0.000000610 0.000000463 0.000000694 34 1 0.000000177 0.000000201 -0.000000010 35 1 0.000000174 -0.000000374 -0.000000439 36 1 -0.000000336 -0.000001288 -0.000000870 37 1 -0.000000598 -0.000001138 -0.000000558 38 1 -0.000000635 -0.000000970 -0.000000382 39 1 0.000000242 0.000000218 0.000000030 40 1 0.000000294 0.000000036 -0.000000170 41 1 0.000000577 0.000000882 0.000000356 42 1 0.000000738 0.000001037 0.000000386 43 1 0.000000305 0.000000324 0.000000073 44 1 -0.000000503 -0.000000178 0.000000140 45 1 -0.000000544 -0.000000306 0.000000098 46 1 0.000000870 0.000000100 -0.000000494 47 1 0.000000867 -0.000000356 -0.000000825 48 1 0.000000883 0.000000069 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -7.23D-11 DEPred=-4.75D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.56508824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Quartic linear search produced a step of -0.09927. Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 -0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 -0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 -0.00000 1.90425 A32 1.89010 0.00000 -0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 -0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 -0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A58 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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=-4.875547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973213 6.686268 2 9 0 -2.017047 10.803559 2.800268 3 9 0 2.367686 9.393043 -0.053800 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115170 11.191258 5.098500 6 7 0 2.098575 10.919097 5.979700 7 7 0 2.727752 12.578495 4.577366 8 7 0 -0.485002 7.382057 6.489160 9 7 0 3.758846 4.215545 11.981486 10 6 0 3.039447 11.775700 5.626262 11 6 0 1.508600 12.177255 4.271046 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056900 9.194243 4.173446 14 6 0 -1.349252 8.335515 4.372093 15 6 0 -1.352996 7.109449 3.452111 16 6 0 -1.469536 7.890085 5.802524 17 6 0 -2.182035 7.279771 8.045880 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977918 4.697871 11.268853 20 6 0 0.125390 6.445013 8.681240 21 6 0 -0.112220 6.373137 10.060943 22 6 0 0.817153 5.799509 10.912014 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.268007 5.364669 9.017976 25 6 0 1.329346 5.937615 8.174892 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305665 1.964307 28 6 0 1.282522 9.740931 0.652592 29 6 0 0.310024 10.521387 0.047566 30 6 0 -0.809291 10.873658 0.794003 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984011 11.826397 6.150778 33 1 0 0.881820 12.566889 3.480843 34 1 0 0.929524 8.011449 5.323504 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732090 7.071790 8.952312 37 1 0 -1.024529 6.785504 10.479747 38 1 0 0.627215 5.750517 11.978820 39 1 0 3.196434 4.971469 8.617813 40 1 0 1.520090 5.990602 7.108878 41 1 0 1.954792 8.699937 2.408056 42 1 0 0.430104 10.843366 -0.980663 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937598 11.088652 4.821836 45 1 0 -0.264822 10.108361 6.138166 46 1 0 -0.464708 6.500484 3.634459 47 1 0 -2.240778 6.497987 3.633346 48 1 0 -1.355296 7.415907 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431363 3.904224 5.598978 2.832831 0.000000 6 N 5.897996 5.201970 6.229316 3.087741 1.348211 7 N 7.617661 5.368575 5.632446 4.462123 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359415 9 N 9.344969 12.690848 13.175352 9.030894 10.150127 10 C 7.183262 5.873622 6.196081 4.046333 2.079170 11 C 6.594926 4.059607 5.214801 3.773709 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875586 2.435920 3.841394 15 C 3.714106 3.809503 5.599078 2.948700 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251364 17 C 1.713962 6.321451 9.527365 4.987029 5.904095 18 C 2.541439 6.340809 8.784344 4.085921 5.319633 19 C 8.185960 11.573506 12.272713 7.996030 9.149162 20 C 3.980823 7.627109 9.487871 4.765584 6.028477 21 C 4.697831 8.716330 10.843328 6.088783 7.024715 22 C 6.071533 9.943522 11.643311 6.976338 7.934527 23 C 6.761467 10.213690 11.229753 6.781304 7.979727 24 C 6.292359 9.306079 9.926472 5.622813 7.116211 25 C 4.977434 7.985132 8.984959 4.484011 6.091865 26 C 5.256063 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591024 1.354064 4.064782 3.681010 3.695381 32 H 7.961163 6.948728 6.857879 4.775332 3.121048 33 H 6.793464 3.460628 4.977428 4.253122 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838204 2.280771 6.221133 3.353831 4.118531 36 H 2.449561 7.230839 10.606883 6.051085 6.828125 37 H 4.422072 8.723776 11.369344 6.589999 7.276456 38 H 6.770049 10.806072 12.691776 7.998589 8.785134 39 H 7.118074 9.748718 9.769033 5.809876 7.443319 40 H 4.919146 7.364782 7.974896 3.631084 5.590385 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458653 44 H 4.156928 2.309377 6.129585 3.357636 2.073868 45 H 3.483355 3.833426 6.766255 2.730057 2.039105 46 H 4.209355 4.649955 5.476550 2.608508 5.161665 47 H 3.466512 4.391130 6.573761 3.933046 5.952802 48 H 4.608321 3.474445 4.879189 3.346266 5.255582 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149619 11.217088 7.629068 0.000000 10 C 1.320578 1.357134 5.698283 9.902644 0.000000 11 C 2.202392 1.319530 5.646981 11.309435 2.083591 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299053 4.401204 2.971501 10.015629 4.285086 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728479 6.915863 3.170394 10.356440 6.767155 16 C 4.683772 6.410883 1.303407 8.889195 5.954830 17 C 5.986436 8.013305 2.305159 7.757096 7.302863 18 C 5.199802 7.333556 1.377326 6.859997 6.501434 19 C 8.212918 10.341315 6.483990 1.162038 9.051977 20 C 5.586520 7.825194 2.460863 5.391118 6.800063 21 C 6.496915 8.754514 3.730217 4.829993 7.667274 22 C 7.223569 9.472740 4.874597 3.508029 8.282067 23 C 7.153963 9.352125 5.086559 2.591445 8.114453 24 C 6.333364 8.483493 4.247802 3.510766 7.293844 25 C 5.497794 7.681081 2.867047 4.833027 6.595695 26 C 4.046122 4.374284 4.428894 11.355116 4.672006 27 C 4.424966 4.466750 5.189293 11.529599 4.794657 28 C 5.516530 5.054138 6.538651 12.845463 5.653712 29 C 6.208648 5.531383 7.209827 13.931133 6.336000 30 C 5.945520 5.452611 6.688143 13.797033 6.243171 31 C 4.932879 4.895904 5.361837 12.574546 5.461987 32 H 2.099364 2.149293 6.311794 9.590252 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201826 4.964700 1.937982 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944401 6.141041 36 H 6.853723 8.903584 3.348550 7.711438 8.154754 37 H 6.862273 9.081655 4.070841 5.633877 8.060663 38 H 8.054102 10.286644 5.833979 3.487586 9.081668 39 H 6.598425 8.626223 4.888258 3.493139 7.434487 40 H 5.089180 7.160121 2.518053 5.648465 6.162301 41 H 4.207373 4.510718 4.934046 10.724502 4.581882 42 H 7.157946 6.259517 8.283498 14.934050 7.164452 43 H 6.741327 6.134116 7.447121 14.706843 7.016190 44 H 3.253882 3.964113 4.089457 10.979835 4.115340 45 H 2.503607 4.182481 2.757610 9.222775 3.736342 46 H 5.620918 6.929869 2.987792 9.629756 6.638846 47 H 6.624317 7.908858 3.466988 10.530739 7.727014 48 H 6.082183 6.931854 4.177758 11.319911 6.979234 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781596 4.814265 3.912139 4.671084 18 C 6.654107 4.379653 4.269154 3.668531 4.344411 19 C 10.347433 8.967279 8.931533 8.917520 9.256024 20 C 7.363537 5.360690 5.283153 4.931260 5.474568 21 C 8.356898 6.405046 6.528730 6.143630 6.764491 22 C 9.233428 7.485472 7.595820 7.341336 7.878810 23 C 9.229307 7.676558 7.630753 7.540171 7.927113 24 C 8.337948 6.830253 6.598507 6.595054 6.865478 25 C 7.362421 5.630378 5.342178 5.233173 5.556331 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578584 2.531648 3.620542 3.664088 28 C 4.368065 4.719046 3.806486 4.768240 4.659180 29 C 4.692150 5.078043 4.349579 5.121793 5.098812 30 C 4.377420 4.391278 3.848008 4.420006 4.640089 31 C 3.687252 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617679 7.616827 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335543 2.645419 1.922151 2.490588 3.086360 35 H 4.918216 2.741261 2.168083 1.093866 2.154941 36 H 8.121790 5.739942 5.873586 4.948500 5.670585 37 H 8.604400 6.557629 6.819660 6.309630 7.042763 38 H 10.074204 8.348346 8.558687 8.273509 8.858482 39 H 8.582921 7.287352 6.940346 7.071508 7.207826 40 H 6.806475 5.139069 4.622442 4.606706 4.783136 41 H 3.970082 3.816286 2.721735 3.860952 3.815909 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035313 5.072337 4.697070 5.094412 5.353373 44 H 2.733553 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043584 4.214330 2.777256 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238080 2.825260 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375725 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573441 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493039 7.764080 32 H 6.734761 7.891980 7.003010 8.833052 7.088829 33 H 5.726392 7.627606 7.211637 11.268015 8.068065 34 H 2.449424 4.198629 3.183607 7.107946 3.791405 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826442 2.740042 2.728142 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620299 43 H 6.511046 8.766983 8.659814 13.627684 9.867904 44 H 3.387556 5.143020 5.010748 9.886221 6.130932 45 H 2.546515 3.913566 3.528526 8.130973 4.476563 46 H 2.764268 4.797617 4.187026 8.566508 5.081466 47 H 2.690369 4.481639 4.391714 9.422111 5.575194 48 H 3.434141 5.704551 5.400854 10.235445 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080051 9.037086 7.928974 6.716756 27 C 8.706955 9.616774 9.374745 8.153606 7.066758 28 C 10.089817 11.000324 10.734777 9.492234 8.429258 29 C 10.846842 11.857046 11.718215 10.530608 9.386342 30 C 10.325540 11.435316 11.459013 10.365928 9.133225 31 C 8.970773 10.103977 10.188217 9.146914 7.882893 32 H 7.861714 8.307933 8.037772 7.274574 6.769198 33 H 9.091116 10.051065 10.100867 9.189849 8.135210 34 H 5.119827 6.011385 5.855899 4.737732 3.548388 35 H 6.800504 8.070181 8.399378 7.541773 6.166716 36 H 2.929317 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683344 7.410341 6.424795 42 H 11.924518 12.923857 12.756462 11.548455 10.425892 43 H 11.052976 12.214995 12.322074 11.275180 10.009880 44 H 7.096871 8.254965 8.566858 7.787649 6.550969 45 H 5.418798 6.521235 6.821035 6.100094 4.907621 46 H 6.437403 7.422758 7.300711 6.143294 4.914365 47 H 6.772026 7.925769 8.079171 7.113916 5.803916 48 H 7.827751 8.929292 8.928936 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636804 6.471264 7.242267 7.251102 33 H 3.123106 3.608485 4.018159 4.037131 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338190 9.148770 10.518080 11.161016 10.515368 38 H 10.058903 10.640919 12.026483 12.853663 12.385889 39 H 8.153801 8.194041 9.479218 10.610471 10.587430 40 H 5.895915 6.129897 7.470277 8.476698 8.315522 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320662 3.653176 4.737598 5.443682 5.226048 47 H 4.006113 4.725821 5.640499 5.962563 5.409023 48 H 2.663564 3.188111 3.927905 4.238666 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504151 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914235 0.000000 35 H 2.824332 7.117140 4.793906 3.491830 0.000000 36 H 7.844004 8.692577 8.555315 5.240098 5.202170 37 H 9.137874 8.320821 9.275949 5.648727 6.813213 38 H 11.038846 9.063691 10.896943 7.035371 8.940038 39 H 9.445040 7.327796 9.457077 5.023230 8.080633 40 H 7.124024 6.406666 7.537743 2.760463 5.623170 41 H 3.368442 5.282087 4.153968 3.166231 4.518355 42 H 3.389593 8.028328 4.804125 6.929047 6.056311 43 H 2.135144 8.044026 4.123774 6.554277 4.566894 44 H 2.794775 5.150980 2.700690 3.634143 2.571260 45 H 4.099360 4.583054 3.797434 2.546994 3.019473 46 H 4.247890 7.381620 6.215947 2.660784 3.061639 47 H 4.429019 8.571897 6.826818 3.898463 2.516646 48 H 3.068108 7.874325 5.718271 3.755432 2.475617 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814397 10.102527 7.348757 5.443086 42 H 11.085498 12.244314 13.925666 11.587170 9.496214 43 H 9.711949 11.159200 13.134136 11.549267 9.234244 44 H 6.034584 7.108910 9.064588 8.301783 6.104171 45 H 4.819502 5.519771 7.341647 6.672077 4.591746 46 H 5.809215 6.874053 8.448853 6.369903 4.033731 47 H 5.372340 6.959535 8.856130 7.532492 5.145958 48 H 6.701112 8.107866 9.919498 8.081769 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492225 6.400052 6.061617 4.762853 4.396053 47 H 4.894152 6.877864 5.989444 4.917823 4.818021 48 H 3.550414 5.136695 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152178020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3514 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001058 -0.000000769 2 9 -0.000000034 -0.000000162 -0.000000115 3 9 0.000000893 0.000001376 0.000000563 4 8 0.000000240 0.000000352 0.000000110 5 7 -0.000000642 0.000000273 0.000000454 6 7 -0.000000672 0.000000301 0.000000887 7 7 -0.000000978 0.000000684 0.000001148 8 7 0.000000154 -0.000000387 -0.000000338 9 7 -0.000000229 -0.000000202 0.000000051 10 6 -0.000000764 0.000000730 0.000000972 11 6 -0.000000509 0.000000524 0.000000805 12 6 -0.000000472 -0.000000060 0.000000173 13 6 0.000000100 0.000000074 0.000000023 14 6 0.000000313 -0.000000261 -0.000000353 15 6 0.000000710 -0.000000097 -0.000000581 16 6 -0.000000028 -0.000000459 -0.000000514 17 6 -0.000000217 -0.000000994 -0.000000709 18 6 -0.000000150 -0.000000670 -0.000000418 19 6 -0.000000367 -0.000000185 -0.000000180 20 6 -0.000000124 -0.000000554 -0.000000369 21 6 -0.000000413 -0.000000853 -0.000000428 22 6 -0.000000358 -0.000000761 -0.000000346 23 6 -0.000000170 -0.000000385 -0.000000134 24 6 0.000000040 -0.000000094 -0.000000039 25 6 0.000000119 -0.000000174 -0.000000181 26 6 0.000000261 0.000000389 0.000000136 27 6 0.000000540 0.000000749 0.000000254 28 6 0.000000654 0.000001007 0.000000364 29 6 0.000000609 0.000000839 0.000000336 30 6 0.000000407 0.000000437 0.000000116 31 6 0.000000201 0.000000231 0.000000019 32 1 -0.000000972 0.000000777 0.000001257 33 1 -0.000000571 0.000000412 0.000000794 34 1 0.000000160 0.000000161 0.000000060 35 1 0.000000190 -0.000000379 -0.000000433 36 1 -0.000000340 -0.000001299 -0.000000851 37 1 -0.000000596 -0.000001109 -0.000000552 38 1 -0.000000641 -0.000000936 -0.000000386 39 1 0.000000213 0.000000201 0.000000017 40 1 0.000000279 0.000000021 -0.000000175 41 1 0.000000582 0.000000877 0.000000366 42 1 0.000000735 0.000001032 0.000000400 43 1 0.000000306 0.000000317 0.000000079 44 1 -0.000000478 -0.000000188 0.000000162 45 1 -0.000000544 -0.000000301 0.000000161 46 1 0.000000887 0.000000093 -0.000000494 47 1 0.000000885 -0.000000351 -0.000000821 48 1 0.000000880 0.000000062 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -3.37D-11 DEPred=-4.88D-12 R= 6.90D+00 Trust test= 6.90D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.64559928D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.715096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686265 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191255 5.098503 6 7 0 2.098572 10.919094 5.979706 7 7 0 2.727753 12.578491 4.577374 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215552 11.981487 10 6 0 3.039445 11.775697 5.626270 11 6 0 1.508602 12.177251 4.271050 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697876 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373148 10.060943 22 6 0 0.817159 5.799522 10.912015 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268004 5.364662 9.017975 25 6 0 1.329343 5.937607 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984008 11.826394 6.150789 33 1 0 0.881824 12.566885 3.480845 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732090 7.071784 8.952309 37 1 0 -1.024520 6.785524 10.479747 38 1 0 0.627225 5.750539 11.978822 39 1 0 3.196427 4.971454 8.617811 40 1 0 1.520083 5.990585 7.108875 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843371 -0.980662 43 1 0 -1.602561 11.481862 0.373421 44 1 0 -0.937598 11.088651 4.821834 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464708 6.500486 3.634451 47 1 0 -2.240778 6.497986 3.633345 48 1 0 -1.355302 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904226 5.598979 2.832831 0.000000 6 N 5.897995 5.201972 6.229321 3.087743 1.348211 7 N 7.617662 5.368578 5.632448 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030894 10.150120 10 C 7.183261 5.873625 6.196085 4.046334 2.079170 11 C 6.594928 4.059611 5.214800 3.773707 1.345978 12 C 4.082272 3.014365 5.819784 2.420189 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541438 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487871 4.765583 6.028471 21 C 4.697831 8.716325 10.843325 6.088779 7.024701 22 C 6.071532 9.943518 11.643309 6.976335 7.934514 23 C 6.761467 10.213689 11.229753 6.781303 7.979720 24 C 6.292358 9.306081 9.926475 5.622815 7.116212 25 C 4.977433 7.985135 8.984962 4.484015 6.091867 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961162 6.948731 6.857885 4.775334 3.121048 33 H 6.793467 3.460632 4.977424 4.253119 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051085 6.828123 37 H 4.422072 8.723768 11.369338 6.589992 7.276437 38 H 6.770049 10.806065 12.691771 7.998584 8.785117 39 H 7.118073 9.748722 9.769039 5.809882 7.443325 40 H 4.919144 7.364788 7.974903 3.631093 5.590395 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156933 2.309377 6.129583 3.357636 2.073868 45 H 3.483355 3.833425 6.766256 2.730058 2.039105 46 H 4.209356 4.649952 5.476547 2.608508 5.161664 47 H 3.466508 4.391130 6.573763 3.933046 5.952802 48 H 4.608318 3.474442 4.879194 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401535 0.000000 9 N 9.149610 11.217077 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902632 0.000000 11 C 2.202392 1.319529 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299054 4.401204 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356444 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986432 8.013303 2.305159 7.757095 7.302858 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212909 10.341304 6.483990 1.162038 9.051965 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496898 8.754497 3.730215 4.829993 7.667256 22 C 7.223552 9.472722 4.874596 3.508029 8.282048 23 C 7.153954 9.352114 5.086559 2.591445 8.114442 24 C 6.333364 8.483492 4.247803 3.510765 7.293843 25 C 5.497795 7.681081 2.867049 4.833027 6.595696 26 C 4.046125 4.374286 4.428894 11.355115 4.672009 27 C 4.424970 4.466751 5.189292 11.529599 4.794660 28 C 5.516534 5.054140 6.538651 12.845463 5.653717 29 C 6.208652 5.531387 7.209826 13.931132 6.336005 30 C 5.945523 5.452616 6.688143 13.797032 6.243175 31 C 4.932882 4.895907 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590238 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201824 4.964697 1.937982 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903582 3.348550 7.711436 8.154750 37 H 6.862250 9.081632 4.070839 5.633878 8.060638 38 H 8.054080 10.286622 5.833978 3.487586 9.081644 39 H 6.598432 8.626228 4.888260 3.493139 7.434493 40 H 5.089191 7.160130 2.518055 5.648465 6.162312 41 H 4.207376 4.510718 4.934046 10.724502 4.581884 42 H 7.157950 6.259521 8.283498 14.934050 7.164457 43 H 6.741331 6.134121 7.447121 14.706842 7.016195 44 H 3.253882 3.964112 4.089457 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736343 46 H 5.620919 6.929867 2.987797 9.629764 6.638847 47 H 6.624317 7.908859 3.466988 10.530740 7.727014 48 H 6.082187 6.931858 4.177761 11.319917 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269153 3.668531 4.344413 19 C 10.347425 8.967276 8.931532 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356884 6.405037 6.528725 6.143629 6.764495 22 C 9.233414 7.485464 7.595816 7.341335 7.878814 23 C 9.229299 7.676555 7.630752 7.540171 7.927117 24 C 8.337947 6.830256 6.598510 6.595055 6.865481 25 C 7.362422 5.630382 5.342181 5.233175 5.556334 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368065 4.719046 3.806486 4.768241 4.659181 29 C 4.692151 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212202 6.617679 7.616829 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335539 2.645418 1.922151 2.490588 3.086363 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604380 6.557616 6.819652 6.309627 7.042766 38 H 10.074185 8.348335 8.558681 8.273507 8.858487 39 H 8.582925 7.287358 6.940351 7.071510 7.207829 40 H 6.806484 5.139078 4.622449 4.606709 4.783138 41 H 3.970080 3.816286 2.721735 3.860952 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063915 43 H 5.035317 5.072337 4.697070 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734760 7.891975 7.003003 8.833038 7.088819 33 H 5.726392 7.627606 7.211635 11.268007 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867903 44 H 3.387558 5.143022 5.010748 9.886219 6.130931 45 H 2.546514 3.913565 3.528524 8.130970 4.476560 46 H 2.764270 4.797621 4.187031 8.566515 5.081473 47 H 2.690367 4.481637 4.391714 9.422112 5.575195 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153609 7.066762 28 C 10.089813 11.000320 10.734776 9.492237 8.429262 29 C 10.846838 11.857043 11.718215 10.530611 9.386345 30 C 10.325535 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188216 9.146917 7.882896 32 H 7.861694 8.307912 8.037759 7.274573 6.769198 33 H 9.091104 10.051053 10.100860 9.189849 8.135211 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683344 7.410344 6.424799 42 H 11.924514 12.923853 12.756461 11.548458 10.425895 43 H 11.052971 12.214991 12.322073 11.275182 10.009883 44 H 7.096864 8.254959 8.566856 7.787652 6.550973 45 H 5.418789 6.521227 6.821032 6.100097 4.907626 46 H 6.437411 7.422767 7.300719 6.143300 4.914370 47 H 6.772029 7.925772 8.079172 7.113915 5.803914 48 H 7.827755 8.929297 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251108 33 H 3.123104 3.608482 4.018156 4.037129 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203769 37 H 8.338183 9.148763 10.518074 11.161009 10.515361 38 H 10.058897 10.640914 12.026477 12.853657 12.385884 39 H 8.153806 8.194047 9.479224 10.610477 10.587435 40 H 5.895922 6.129904 7.470284 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640501 5.962566 5.409024 48 H 2.663566 3.188116 3.927908 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956620 4.914231 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692572 8.555316 5.240098 5.202169 37 H 9.137866 8.320794 9.275932 5.648720 6.813208 38 H 11.038840 9.063663 10.896926 7.035366 8.940035 39 H 9.445045 7.327803 9.457081 5.023235 8.080636 40 H 7.124030 6.406678 7.537751 2.760471 5.623173 41 H 3.368442 5.282091 4.153963 3.166231 4.518356 42 H 3.389593 8.028335 4.804124 6.929047 6.056312 43 H 2.135144 8.044031 4.123777 6.554277 4.566894 44 H 2.794774 5.150980 2.700690 3.634143 2.571259 45 H 4.099359 4.583055 3.797434 2.546994 3.019469 46 H 4.247886 7.381621 6.215943 2.660787 3.061639 47 H 4.429020 8.571897 6.826818 3.898464 2.516648 48 H 3.068107 7.874331 5.718271 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814391 10.102523 7.348763 5.443094 42 H 11.085498 12.244307 13.925661 11.587176 9.496220 43 H 9.711949 11.159192 13.134129 11.549272 9.234250 44 H 6.034587 7.108898 9.064578 8.301789 6.104181 45 H 4.819501 5.519756 7.341636 6.672084 4.591757 46 H 5.809219 6.874061 8.448862 6.369908 4.033735 47 H 5.372338 6.959539 8.856134 7.532490 5.145954 48 H 6.701111 8.107868 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989445 4.917824 4.818019 48 H 3.550420 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152657669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1663. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000068 -0.000001002 -0.000000738 2 9 -0.000000007 -0.000000169 -0.000000129 3 9 0.000000905 0.000001366 0.000000557 4 8 0.000000269 0.000000390 0.000000078 5 7 -0.000000637 0.000000286 0.000000496 6 7 -0.000000663 0.000000227 0.000000869 7 7 -0.000000880 0.000000624 0.000001145 8 7 0.000000171 -0.000000408 -0.000000307 9 7 -0.000000239 -0.000000197 0.000000042 10 6 -0.000000844 0.000000809 0.000000940 11 6 -0.000000525 0.000000549 0.000000829 12 6 -0.000000436 -0.000000044 0.000000179 13 6 0.000000108 0.000000070 0.000000051 14 6 0.000000253 -0.000000287 -0.000000379 15 6 0.000000721 -0.000000075 -0.000000594 16 6 -0.000000044 -0.000000411 -0.000000518 17 6 -0.000000183 -0.000001020 -0.000000775 18 6 -0.000000164 -0.000000683 -0.000000342 19 6 -0.000000255 -0.000000247 -0.000000084 20 6 -0.000000150 -0.000000545 -0.000000419 21 6 -0.000000413 -0.000000831 -0.000000438 22 6 -0.000000458 -0.000000739 -0.000000313 23 6 -0.000000189 -0.000000370 -0.000000181 24 6 0.000000064 -0.000000076 -0.000000117 25 6 0.000000100 -0.000000184 -0.000000177 26 6 0.000000255 0.000000363 0.000000136 27 6 0.000000553 0.000000749 0.000000267 28 6 0.000000668 0.000001010 0.000000357 29 6 0.000000594 0.000000837 0.000000334 30 6 0.000000392 0.000000448 0.000000126 31 6 0.000000169 0.000000249 0.000000025 32 1 -0.000000978 0.000000766 0.000001268 33 1 -0.000000603 0.000000430 0.000000761 34 1 0.000000120 0.000000141 0.000000088 35 1 0.000000170 -0.000000412 -0.000000447 36 1 -0.000000347 -0.000001300 -0.000000867 37 1 -0.000000595 -0.000001141 -0.000000542 38 1 -0.000000652 -0.000000961 -0.000000372 39 1 0.000000239 0.000000220 0.000000021 40 1 0.000000302 0.000000042 -0.000000165 41 1 0.000000581 0.000000869 0.000000368 42 1 0.000000735 0.000001034 0.000000390 43 1 0.000000308 0.000000317 0.000000077 44 1 -0.000000511 -0.000000220 0.000000178 45 1 -0.000000507 -0.000000265 0.000000148 46 1 0.000000900 0.000000078 -0.000000469 47 1 0.000000882 -0.000000350 -0.000000842 48 1 0.000000889 0.000000066 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000024 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= 8.59D-11 DEPred=-1.72D-12 R=-5.01D+01 Trust test=-5.01D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.95180509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 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-0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.461167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973210 6.686268 2 9 0 -2.017047 10.803560 2.800268 3 9 0 2.367684 9.393041 -0.053801 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115172 11.191256 5.098500 6 7 0 2.098575 10.919097 5.979704 7 7 0 2.727756 12.578490 4.577366 8 7 0 -0.485002 7.382058 6.489161 9 7 0 3.758847 4.215549 11.981487 10 6 0 3.039448 11.775698 5.626264 11 6 0 1.508604 12.177250 4.271044 12 6 0 -0.112511 10.433354 5.107233 13 6 0 -0.056900 9.194242 4.173446 14 6 0 -1.349253 8.335517 4.372093 15 6 0 -1.353000 7.109451 3.452110 16 6 0 -1.469536 7.890085 5.802524 17 6 0 -2.182035 7.279769 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977919 4.697874 11.268853 20 6 0 0.125390 6.445014 8.681241 21 6 0 -0.112222 6.373131 10.060942 22 6 0 0.817150 5.799504 10.912013 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.268011 5.364677 9.017978 25 6 0 1.329350 5.937623 8.174893 26 6 0 0.057230 9.651101 2.724519 27 6 0 1.174574 9.305664 1.964306 28 6 0 1.282521 9.740930 0.652591 29 6 0 0.310024 10.521386 0.047565 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984012 11.826396 6.150782 33 1 0 0.881827 12.566882 3.480839 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212378 8.964078 4.134459 36 1 0 -2.732091 7.071788 8.952311 37 1 0 -1.024534 6.785493 10.479746 38 1 0 0.627210 5.750508 11.978819 39 1 0 3.196440 4.971482 8.617815 40 1 0 1.520096 5.990614 7.108880 41 1 0 1.954791 8.699936 2.408056 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937597 11.088652 4.821837 45 1 0 -0.264820 10.108360 6.138166 46 1 0 -0.464709 6.500488 3.634453 47 1 0 -2.240780 6.497987 3.633350 48 1 0 -1.355306 7.415910 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904226 5.598979 2.832831 0.000000 6 N 5.897997 5.201972 6.229321 3.087744 1.348211 7 N 7.617663 5.368577 5.632445 4.462122 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150124 10 C 7.183264 5.873624 6.196084 4.046334 2.079170 11 C 6.594929 4.059609 5.214798 3.773707 1.345978 12 C 4.082272 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809501 5.599079 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936183 4.251364 17 C 1.713962 6.321452 9.527365 4.987029 5.904096 18 C 2.541439 6.340810 8.784345 4.085922 5.319632 19 C 8.185959 11.573506 12.272713 7.996029 9.149158 20 C 3.980823 7.627110 9.487871 4.765584 6.028475 21 C 4.697830 8.716332 10.843330 6.088786 7.024717 22 C 6.071532 9.943524 11.643313 6.976340 7.934529 23 C 6.761467 10.213690 11.229753 6.781304 7.979724 24 C 6.292359 9.306078 9.926470 5.622810 7.116204 25 C 4.977434 7.985131 8.984957 4.484009 6.091858 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340744 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961164 6.948730 6.857884 4.775334 3.121048 33 H 6.793467 3.460629 4.977421 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280770 6.221133 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051086 6.828127 37 H 4.422072 8.723780 11.369347 6.590003 7.276462 38 H 6.770049 10.806074 12.691778 7.998592 8.785138 39 H 7.118074 9.748715 9.769030 5.809872 7.443309 40 H 4.919146 7.364779 7.974893 3.631078 5.590373 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349191 2.553719 4.506499 5.761040 5.458654 44 H 4.156931 2.309379 6.129585 3.357636 2.073868 45 H 3.483357 3.833427 6.766255 2.730056 2.039105 46 H 4.209356 4.649951 5.476544 2.608508 5.161663 47 H 3.466507 4.391131 6.573763 3.933045 5.952802 48 H 4.608317 3.474441 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401537 0.000000 9 N 9.149615 11.217082 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902639 0.000000 11 C 2.202393 1.319529 5.646979 11.309430 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170397 10.356444 6.767157 16 C 4.683772 6.410883 1.303407 8.889195 5.954830 17 C 5.986436 8.013306 2.305159 7.757096 7.302863 18 C 5.199801 7.333555 1.377326 6.859996 6.501432 19 C 8.212914 10.341310 6.483990 1.162038 9.051972 20 C 5.586518 7.825192 2.460863 5.391117 6.800060 21 C 6.496917 8.754516 3.730217 4.829993 7.667276 22 C 7.223570 9.472741 4.874598 3.508028 8.282068 23 C 7.153959 9.352120 5.086559 2.591445 8.114448 24 C 6.333355 8.483483 4.247802 3.510765 7.293835 25 C 5.497786 7.681071 2.867047 4.833027 6.595686 26 C 4.046125 4.374284 4.428894 11.355116 4.672009 27 C 4.424970 4.466749 5.189293 11.529599 4.794660 28 C 5.516534 5.054138 6.538651 12.845463 5.653715 29 C 6.208652 5.531383 7.209827 13.931133 6.336004 30 C 5.945523 5.452613 6.688143 13.797032 6.243174 31 C 4.932882 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311792 9.590246 1.081614 33 H 3.231099 2.147082 6.148221 12.258998 3.143907 34 H 3.201827 4.964698 1.937982 8.169619 4.325855 35 H 5.080487 6.137187 3.321331 10.944401 6.141040 36 H 6.853723 8.903586 3.348550 7.711438 8.154755 37 H 6.862279 9.081662 4.070842 5.633877 8.060669 38 H 8.054105 10.286649 5.833980 3.487586 9.081672 39 H 6.598414 8.626208 4.888258 3.493139 7.434473 40 H 5.089167 7.160106 2.518052 5.648465 6.162287 41 H 4.207376 4.510717 4.934046 10.724501 4.581884 42 H 7.157950 6.259518 8.283498 14.934050 7.164455 43 H 6.741330 6.134118 7.447121 14.706842 7.016193 44 H 3.253882 3.964113 4.089456 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620919 6.929865 2.987798 9.629764 6.638846 47 H 6.624318 7.908858 3.466987 10.530738 7.727014 48 H 6.082189 6.931857 4.177761 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201078 4.781597 4.814265 3.912139 4.671084 18 C 6.654106 4.379653 4.269155 3.668531 4.344412 19 C 10.347429 8.967277 8.931532 8.917520 9.256028 20 C 7.363535 5.360689 5.283153 4.931260 5.474571 21 C 8.356901 6.405048 6.528732 6.143631 6.764493 22 C 9.233430 7.485473 7.595822 7.341337 7.878812 23 C 9.229303 7.676556 7.630753 7.540171 7.927116 24 C 8.337939 6.830248 6.598505 6.595054 6.865482 25 C 7.362413 5.630373 5.342176 5.233173 5.556335 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719047 3.806486 4.768241 4.659180 29 C 4.692148 5.078044 4.349579 5.121793 5.098811 30 C 4.377420 4.391278 3.848008 4.420006 4.640087 31 C 3.687253 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568699 4.865851 5.897358 34 H 4.335540 2.645418 1.922151 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670584 37 H 8.604407 6.557635 6.819664 6.309631 7.042763 38 H 10.074208 8.348349 8.558690 8.273510 8.858484 39 H 8.582908 7.287345 6.940342 7.071507 7.207831 40 H 6.806461 5.139060 4.622437 4.606706 4.783142 41 H 3.970079 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125768 5.433381 6.173121 6.063914 43 H 5.035315 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754903 10.299055 6.765071 27 C 4.871047 7.235786 6.555914 10.538424 7.375725 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960239 12.736003 9.093681 31 C 4.524968 6.847028 6.606919 11.493039 7.764080 32 H 6.734761 7.891980 7.003008 8.833046 7.088826 33 H 5.726392 7.627608 7.211637 11.268010 8.068063 34 H 2.449424 4.198629 3.183608 7.107946 3.791405 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776350 6.912614 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511046 8.766983 8.659815 13.627683 9.867904 44 H 3.387556 5.143021 5.010747 9.886219 6.130931 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764271 4.797621 4.187031 8.566515 5.081472 47 H 2.690367 4.481635 4.391712 9.422109 5.575192 48 H 3.434141 5.704550 5.400856 10.235450 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037086 7.928973 6.716754 27 C 8.706957 9.616776 9.374745 8.153604 7.066756 28 C 10.089819 11.000325 10.734777 9.492232 8.429257 29 C 10.846844 11.857048 11.718215 10.530606 9.386340 30 C 10.325542 11.435318 11.459013 10.365926 9.133223 31 C 8.970775 10.103979 10.188217 9.146913 7.882891 32 H 7.861716 8.307934 8.037767 7.274564 6.769188 33 H 9.091119 10.051067 10.100863 9.189840 8.135201 34 H 5.119829 6.011387 5.855899 4.737730 3.548385 35 H 6.800504 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056712 8.683344 7.410339 6.424793 42 H 11.924520 12.923858 12.756461 11.548453 10.425890 43 H 11.052978 12.214997 12.322074 11.275178 10.009878 44 H 7.096873 8.254967 8.566856 7.787644 6.550964 45 H 5.418800 6.521237 6.821032 6.100088 4.907615 46 H 6.437409 7.422764 7.300719 6.143302 4.914373 47 H 6.772023 7.925766 8.079169 7.113916 5.803917 48 H 7.827753 8.929295 8.928941 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471269 7.242271 7.251106 33 H 3.123101 3.608479 4.018152 4.037126 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338194 9.148773 10.518084 11.161019 10.515372 38 H 10.058906 10.640922 12.026485 12.853665 12.385892 39 H 8.153798 8.194038 9.479215 10.610468 10.587427 40 H 5.895911 6.129893 7.470273 8.476694 8.315518 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006114 4.725822 5.640501 5.962565 5.409025 48 H 2.663567 3.188116 3.927909 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914231 0.000000 35 H 2.824332 7.117139 4.793904 3.491830 0.000000 36 H 7.844005 8.692577 8.555318 5.240099 5.202169 37 H 9.137877 8.320827 9.275957 5.648730 6.813213 38 H 11.038849 9.063694 10.896947 7.035374 8.940038 39 H 9.445037 7.327781 9.457064 5.023226 8.080633 40 H 7.124020 6.406652 7.537730 2.760456 5.623169 41 H 3.368442 5.282091 4.153961 3.166231 4.518355 42 H 3.389593 8.028333 4.804120 6.929047 6.056312 43 H 2.135144 8.044030 4.123774 6.554277 4.566894 44 H 2.794776 5.150980 2.700693 3.634142 2.571258 45 H 4.099361 4.583053 3.797435 2.546993 3.019471 46 H 4.247885 7.381621 6.215939 2.660785 3.061638 47 H 4.429020 8.571898 6.826816 3.898462 2.516649 48 H 3.068106 7.874332 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814400 10.102530 7.348753 5.443081 42 H 11.085498 12.244317 13.925669 11.587167 9.496210 43 H 9.711949 11.159203 13.134138 11.549264 9.234241 44 H 6.034586 7.108915 9.064591 8.301776 6.104164 45 H 4.819503 5.519777 7.341650 6.672069 4.591737 46 H 5.809219 6.874058 8.448858 6.369912 4.033741 47 H 5.372335 6.959530 8.856125 7.532495 5.145962 48 H 6.701110 8.107867 9.919501 8.081777 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492220 6.400046 6.061611 4.762852 4.396052 47 H 4.894153 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136696 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152011410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000177 -0.000000999 -0.000000783 2 9 -0.000000006 -0.000000164 -0.000000116 3 9 0.000000948 0.000001360 0.000000520 4 8 0.000000212 0.000000285 0.000000197 5 7 -0.000000563 0.000000292 0.000000575 6 7 -0.000000703 0.000000448 0.000000663 7 7 -0.000000760 0.000000832 0.000001129 8 7 -0.000000028 -0.000000307 -0.000000401 9 7 -0.000000267 -0.000000176 0.000000009 10 6 -0.000000813 0.000000510 0.000001138 11 6 -0.000000795 0.000000335 0.000000838 12 6 -0.000000388 -0.000000109 0.000000227 13 6 0.000000040 0.000000202 -0.000000024 14 6 0.000000267 -0.000000229 -0.000000365 15 6 0.000000786 -0.000000107 -0.000000561 16 6 0.000000266 -0.000000584 -0.000000401 17 6 -0.000000253 -0.000001020 -0.000000684 18 6 -0.000000047 -0.000000656 -0.000000569 19 6 -0.000000292 -0.000000233 -0.000000103 20 6 -0.000000128 -0.000000564 -0.000000338 21 6 -0.000000406 -0.000000840 -0.000000439 22 6 -0.000000331 -0.000000769 -0.000000353 23 6 -0.000000211 -0.000000360 -0.000000135 24 6 0.000000035 -0.000000099 -0.000000038 25 6 0.000000091 -0.000000182 -0.000000219 26 6 0.000000285 0.000000338 0.000000108 27 6 0.000000490 0.000000762 0.000000319 28 6 0.000000631 0.000000986 0.000000461 29 6 0.000000629 0.000000852 0.000000268 30 6 0.000000358 0.000000452 0.000000137 31 6 0.000000235 0.000000193 0.000000107 32 1 -0.000000927 0.000000811 0.000001267 33 1 -0.000000596 0.000000464 0.000000728 34 1 0.000000180 0.000000185 0.000000016 35 1 0.000000156 -0.000000418 -0.000000449 36 1 -0.000000353 -0.000001309 -0.000000829 37 1 -0.000000584 -0.000001104 -0.000000553 38 1 -0.000000631 -0.000000931 -0.000000393 39 1 0.000000208 0.000000198 0.000000025 40 1 0.000000262 0.000000020 -0.000000145 41 1 0.000000571 0.000000895 0.000000336 42 1 0.000000735 0.000001041 0.000000377 43 1 0.000000296 0.000000330 0.000000068 44 1 -0.000000492 -0.000000197 0.000000122 45 1 -0.000000527 -0.000000242 0.000000096 46 1 0.000000845 0.000000099 -0.000000490 47 1 0.000000859 -0.000000359 -0.000000842 48 1 0.000000893 0.000000065 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000032 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= -4.50D-11 DEPred=-2.46D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.67387484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -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 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.057409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973204 6.686264 2 9 0 -2.017048 10.803557 2.800268 3 9 0 2.367688 9.393050 -0.053799 4 8 0 1.083266 8.432203 4.456983 5 7 0 1.115168 11.191254 5.098504 6 7 0 2.098571 10.919093 5.979708 7 7 0 2.727752 12.578492 4.577377 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758848 4.215553 11.981488 10 6 0 3.039443 11.775697 5.626273 11 6 0 1.508601 12.177251 4.271052 12 6 0 -0.112514 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352997 7.109448 3.452105 16 6 0 -1.469536 7.890080 5.802521 17 6 0 -2.182035 7.279766 8.045876 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697877 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112210 6.373156 10.060943 22 6 0 0.817163 5.799530 10.912015 23 6 0 2.015258 5.289620 10.393450 24 6 0 2.268001 5.364655 9.017974 25 6 0 1.329340 5.937600 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305667 1.964307 28 6 0 1.282523 9.740936 0.652592 29 6 0 0.310025 10.521391 0.047566 30 6 0 -0.809291 10.873661 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984006 11.826394 6.150793 33 1 0 0.881824 12.566885 3.480847 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964074 4.134456 36 1 0 -2.732089 7.071784 8.952309 37 1 0 -1.024513 6.785537 10.479748 38 1 0 0.627232 5.750554 11.978824 39 1 0 3.196421 4.971441 8.617810 40 1 0 1.520077 5.990572 7.108873 41 1 0 1.954793 8.699940 2.408056 42 1 0 0.430105 10.843373 -0.980662 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937599 11.088650 4.821834 45 1 0 -0.264827 10.108357 6.138165 46 1 0 -0.464707 6.500485 3.634449 47 1 0 -2.240777 6.497984 3.633343 48 1 0 -1.355302 7.415908 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431363 3.904226 5.598979 2.832831 0.000000 6 N 5.897993 5.201972 6.229321 3.087743 1.348211 7 N 7.617660 5.368579 5.632449 4.462123 2.190074 8 N 2.554129 5.259445 7.415673 2.773446 4.359410 9 N 9.344968 12.690846 13.175353 9.030893 10.150119 10 C 7.183260 5.873625 6.196086 4.046334 2.079170 11 C 6.594927 4.059611 5.214801 3.773708 1.345978 12 C 4.082270 3.014364 5.819784 2.420189 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904091 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272713 7.996029 9.149153 20 C 3.980823 7.627108 9.487871 4.765583 6.028470 21 C 4.697831 8.716322 10.843323 6.088777 7.024694 22 C 6.071533 9.943515 11.643307 6.976332 7.934508 23 C 6.761467 10.213688 11.229753 6.781303 7.979718 24 C 6.292358 9.306083 9.926478 5.622818 7.116216 25 C 4.977433 7.985137 8.984965 4.484018 6.091871 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961160 6.948731 6.857887 4.775334 3.121048 33 H 6.793466 3.460632 4.977424 4.253119 2.136264 34 H 4.123365 4.779632 5.735199 0.975462 3.193157 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828121 37 H 4.422073 8.723762 11.369334 6.589987 7.276425 38 H 6.770050 10.806061 12.691768 7.998580 8.785107 39 H 7.118073 9.748725 9.769044 5.809886 7.443333 40 H 4.919144 7.364792 7.974908 3.631099 5.590405 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156932 2.309376 6.129582 3.357636 2.073868 45 H 3.483353 3.833424 6.766256 2.730059 2.039105 46 H 4.209357 4.649952 5.476546 2.608508 5.161664 47 H 3.466509 4.391131 6.573764 3.933046 5.952802 48 H 4.608318 3.474441 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149608 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902629 0.000000 11 C 2.202392 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299054 4.401205 2.971500 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915865 3.170397 10.356445 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302856 18 C 5.199794 7.333549 1.377326 6.859996 6.501425 19 C 8.212907 10.341302 6.483990 1.162038 9.051963 20 C 5.586510 7.825184 2.460862 5.391117 6.800051 21 C 6.496890 8.754488 3.730215 4.829993 7.667246 22 C 7.223544 9.472714 4.874596 3.508028 8.282039 23 C 7.153952 9.352112 5.086559 2.591445 8.114439 24 C 6.333368 8.483496 4.247803 3.510765 7.293848 25 C 5.497800 7.681086 2.867049 4.833027 6.595701 26 C 4.046126 4.374287 4.428893 11.355115 4.672010 27 C 4.424970 4.466752 5.189292 11.529599 4.794661 28 C 5.516535 5.054142 6.538651 12.845463 5.653718 29 C 6.208653 5.531388 7.209826 13.931132 6.336006 30 C 5.945524 5.452617 6.688143 13.797031 6.243176 31 C 4.932883 4.895908 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311788 9.590235 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201824 4.964696 1.937981 8.169618 4.325852 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903579 3.348550 7.711436 8.154747 37 H 6.862236 9.081618 4.070838 5.633878 8.060623 38 H 8.054069 10.286609 5.833977 3.487586 9.081631 39 H 6.598441 8.626237 4.888261 3.493139 7.434503 40 H 5.089203 7.160142 2.518057 5.648465 6.162324 41 H 4.207377 4.510719 4.934046 10.724502 4.581885 42 H 7.157951 6.259522 8.283498 14.934050 7.164459 43 H 6.741331 6.134122 7.447120 14.706841 7.016196 44 H 3.253882 3.964112 4.089457 10.979832 4.115340 45 H 2.503607 4.182481 2.757607 9.222772 3.736343 46 H 5.620919 6.929868 2.987798 9.629765 6.638847 47 H 6.624317 7.908859 3.466988 10.530741 7.727014 48 H 6.082188 6.931860 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789206 2.543794 1.564304 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347423 8.967275 8.931531 8.917520 9.256029 20 C 7.363529 5.360686 5.283151 4.931260 5.474572 21 C 8.356877 6.405032 6.528722 6.143628 6.764496 22 C 9.233407 7.485459 7.595814 7.341334 7.878816 23 C 9.229297 7.676554 7.630752 7.540171 7.927117 24 C 8.337951 6.830259 6.598512 6.595056 6.865481 25 C 7.362427 5.630386 5.342184 5.233175 5.556333 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578584 2.531648 3.620543 3.664089 28 C 4.368066 4.719046 3.806485 4.768241 4.659181 29 C 4.692152 5.078043 4.349579 5.121794 5.098812 30 C 4.377423 4.391277 3.848007 4.420006 4.640088 31 C 3.687256 3.108496 2.562034 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335539 2.645418 1.922152 2.490589 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154941 36 H 8.121786 5.739941 5.873585 4.948500 5.670586 37 H 8.604368 6.557607 6.819647 6.309625 7.042768 38 H 10.074175 8.348328 8.558677 8.273506 8.858489 39 H 8.582934 7.287364 6.940355 7.071511 7.207828 40 H 6.806494 5.139086 4.622455 4.606711 4.783136 41 H 3.970081 3.816286 2.721735 3.860953 3.815911 42 H 5.524752 6.125767 5.433381 6.173121 6.063915 43 H 5.035318 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960237 12.736002 9.093680 31 C 4.524968 6.847026 6.606918 11.493037 7.764079 32 H 6.734759 7.891972 7.003000 8.833035 7.088816 33 H 5.726392 7.627605 7.211633 11.268006 8.068059 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387558 5.143021 5.010747 9.886219 6.130931 45 H 2.546514 3.913563 3.528523 8.130970 4.476559 46 H 2.764270 4.797623 4.187032 8.566517 5.081474 47 H 2.690367 4.481638 4.391714 9.422112 5.575195 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037211 9.080044 9.037085 7.928979 6.716762 27 C 8.706949 9.616768 9.374745 8.153611 7.066764 28 C 10.089811 11.000318 10.734776 9.492239 8.429264 29 C 10.846836 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435310 11.459012 10.365932 9.133230 31 C 8.970766 10.103970 10.188216 9.146919 7.882898 32 H 7.861684 8.307901 8.037756 7.274577 6.769203 33 H 9.091097 10.051047 10.100858 9.189852 8.135215 34 H 5.119820 6.011380 5.855897 4.737737 3.548394 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410347 6.424801 42 H 11.924512 12.923851 12.756461 11.548460 10.425897 43 H 11.052968 12.214988 12.322073 11.275184 10.009885 44 H 7.096859 8.254955 8.566856 7.787656 6.550977 45 H 5.418783 6.521223 6.821032 6.100101 4.907630 46 H 6.437413 7.422769 7.300720 6.143300 4.914370 47 H 6.772032 7.925774 8.079172 7.113913 5.803912 48 H 7.827756 8.929298 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636810 6.471272 7.242274 7.251109 33 H 3.123105 3.608482 4.018156 4.037130 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338178 9.148759 10.518069 11.161004 10.515356 38 H 10.058894 10.640910 12.026474 12.853654 12.385880 39 H 8.153811 8.194052 9.479229 10.610481 10.587439 40 H 5.895927 6.129909 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320659 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663566 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956619 4.914231 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692568 8.555314 5.240098 5.202169 37 H 9.137861 8.320778 9.275921 5.648716 6.813206 38 H 11.038836 9.063648 10.896917 7.035363 8.940033 39 H 9.445049 7.327813 9.457089 5.023239 8.080637 40 H 7.124035 6.406690 7.537761 2.760478 5.623175 41 H 3.368442 5.282093 4.153964 3.166232 4.518356 42 H 3.389593 8.028336 4.804124 6.929048 6.056312 43 H 2.135144 8.044033 4.123778 6.554277 4.566894 44 H 2.794773 5.150980 2.700690 3.634143 2.571259 45 H 4.099359 4.583055 3.797434 2.546995 3.019469 46 H 4.247886 7.381621 6.215943 2.660787 3.061638 47 H 4.429020 8.571897 6.826819 3.898464 2.516648 48 H 3.068107 7.874332 5.718272 3.755438 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102519 7.348768 5.443100 42 H 11.085498 12.244302 13.925657 11.587180 9.496225 43 H 9.711948 11.159187 13.134125 11.549276 9.234255 44 H 6.034586 7.108890 9.064572 8.301795 6.104188 45 H 4.819499 5.519746 7.341629 6.672091 4.591766 46 H 5.809220 6.874064 8.448864 6.369907 4.033732 47 H 5.372339 6.959543 8.856137 7.532487 5.145950 48 H 6.701112 8.107870 9.919504 8.081775 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153137182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000019 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000068 -0.000001001 -0.000000728 2 9 -0.000000043 -0.000000155 -0.000000134 3 9 0.000000862 0.000001378 0.000000578 4 8 0.000000234 0.000000427 0.000000099 5 7 -0.000000475 0.000000194 0.000000656 6 7 -0.000000718 0.000000279 0.000000769 7 7 -0.000000818 0.000000704 0.000001034 8 7 0.000000123 -0.000000397 -0.000000317 9 7 -0.000000275 -0.000000177 0.000000016 10 6 -0.000000972 0.000000670 0.000001076 11 6 -0.000000605 0.000000594 0.000000760 12 6 -0.000000412 0.000000035 0.000000213 13 6 0.000000174 -0.000000017 0.000000064 14 6 0.000000235 -0.000000301 -0.000000375 15 6 0.000000737 -0.000000086 -0.000000575 16 6 -0.000000021 -0.000000438 -0.000000481 17 6 -0.000000199 -0.000001041 -0.000000716 18 6 -0.000000116 -0.000000641 -0.000000445 19 6 -0.000000144 -0.000000312 0.000000000 20 6 -0.000000169 -0.000000550 -0.000000396 21 6 -0.000000399 -0.000000831 -0.000000390 22 6 -0.000000575 -0.000000692 -0.000000302 23 6 -0.000000203 -0.000000363 -0.000000190 24 6 0.000000089 -0.000000067 -0.000000190 25 6 0.000000086 -0.000000177 -0.000000220 26 6 0.000000299 0.000000370 0.000000124 27 6 0.000000527 0.000000755 0.000000290 28 6 0.000000753 0.000000974 0.000000315 29 6 0.000000584 0.000000843 0.000000338 30 6 0.000000350 0.000000468 0.000000146 31 6 0.000000195 0.000000238 -0.000000007 32 1 -0.000000962 0.000000779 0.000001254 33 1 -0.000000588 0.000000438 0.000000756 34 1 0.000000120 0.000000154 0.000000046 35 1 0.000000171 -0.000000416 -0.000000444 36 1 -0.000000368 -0.000001303 -0.000000864 37 1 -0.000000596 -0.000001154 -0.000000546 38 1 -0.000000653 -0.000000975 -0.000000364 39 1 0.000000265 0.000000219 0.000000016 40 1 0.000000320 0.000000042 -0.000000156 41 1 0.000000573 0.000000868 0.000000373 42 1 0.000000741 0.000001036 0.000000380 43 1 0.000000311 0.000000318 0.000000069 44 1 -0.000000516 -0.000000233 0.000000195 45 1 -0.000000513 -0.000000266 0.000000122 46 1 0.000000885 0.000000091 -0.000000473 47 1 0.000000887 -0.000000341 -0.000000844 48 1 0.000000888 0.000000061 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 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= -9.55D-12 DEPred=-5.06D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.15251091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.739381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367684 9.393040 -0.053801 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115173 11.191255 5.098500 6 7 0 2.098574 10.919096 5.979707 7 7 0 2.727761 12.578485 4.577367 8 7 0 -0.485002 7.382059 6.489161 9 7 0 3.758849 4.215552 11.981487 10 6 0 3.039449 11.775695 5.626268 11 6 0 1.508609 12.177247 4.271043 12 6 0 -0.112511 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173446 14 6 0 -1.349255 8.335517 4.372093 15 6 0 -1.353002 7.109452 3.452109 16 6 0 -1.469537 7.890086 5.802525 17 6 0 -2.182036 7.279767 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977921 4.697877 11.268853 20 6 0 0.125390 6.445014 8.681240 21 6 0 -0.112224 6.373128 10.060941 22 6 0 0.817150 5.799502 10.912013 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268014 5.364683 9.017978 25 6 0 1.329352 5.937627 8.174893 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521386 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984011 11.826393 6.150788 33 1 0 0.881833 12.566878 3.480836 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732092 7.071785 8.952311 37 1 0 -1.024537 6.785487 10.479745 38 1 0 0.627208 5.750503 11.978818 39 1 0 3.196444 4.971490 8.617816 40 1 0 1.520099 5.990621 7.108881 41 1 0 1.954789 8.699935 2.408056 42 1 0 0.430103 10.843365 -0.980664 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937596 11.088654 4.821836 45 1 0 -0.264821 10.108361 6.138165 46 1 0 -0.464711 6.500489 3.634451 47 1 0 -2.240782 6.497988 3.633350 48 1 0 -1.355310 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904227 5.598979 2.832830 0.000000 6 N 5.897997 5.201973 6.229325 3.087745 1.348211 7 N 7.617665 5.368579 5.632444 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344969 12.690848 13.175351 9.030893 10.150120 10 C 7.183263 5.873626 6.196087 4.046334 2.079170 11 C 6.594932 4.059612 5.214796 3.773703 1.345978 12 C 4.082274 3.014366 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936183 4.251364 17 C 1.713962 6.321454 9.527365 4.987029 5.904097 18 C 2.541439 6.340811 8.784344 4.085921 5.319631 19 C 8.185960 11.573506 12.272711 7.996029 9.149155 20 C 3.980823 7.627110 9.487870 4.765583 6.028474 21 C 4.697830 8.716334 10.843330 6.088786 7.024718 22 C 6.071532 9.943525 11.643313 6.976340 7.934528 23 C 6.761467 10.213690 11.229751 6.781303 7.979721 24 C 6.292359 9.306077 9.926468 5.622808 7.116199 25 C 4.977434 7.985130 8.984955 4.484007 6.091852 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158386 30 C 6.911247 2.342795 3.606130 4.791650 4.725794 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961163 6.948732 6.857889 4.775334 3.121048 33 H 6.793471 3.460632 4.977414 4.253113 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723782 11.369349 6.590004 7.276465 38 H 6.770048 10.806076 12.691779 7.998593 8.785139 39 H 7.118075 9.748713 9.769026 5.809869 7.443301 40 H 4.919147 7.364777 7.974889 3.631075 5.590365 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349193 2.553719 4.506499 5.761040 5.458656 44 H 4.156935 2.309380 6.129585 3.357636 2.073869 45 H 3.483359 3.833427 6.766255 2.730056 2.039104 46 H 4.209356 4.649950 5.476542 2.608508 5.161662 47 H 3.466505 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149610 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356445 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986434 8.013307 2.305159 7.757096 7.302861 18 C 5.199798 7.333553 1.377326 6.859997 6.501429 19 C 8.212910 10.341303 6.483990 1.162038 9.051965 20 C 5.586514 7.825188 2.460863 5.391117 6.800055 21 C 6.496916 8.754516 3.730217 4.829993 7.667274 22 C 7.223568 9.472739 4.874598 3.508028 8.282065 23 C 7.153955 9.352114 5.086559 2.591445 8.114442 24 C 6.333349 8.483474 4.247802 3.510766 7.293825 25 C 5.497779 7.681063 2.867047 4.833027 6.595677 26 C 4.046128 4.374284 4.428894 11.355115 4.672011 27 C 4.424973 4.466748 5.189292 11.529598 4.794662 28 C 5.516538 5.054138 6.538651 12.845461 5.653719 29 C 6.208655 5.531385 7.209826 13.931132 6.336007 30 C 5.945526 5.452615 6.688143 13.797032 6.243177 31 C 4.932885 4.895907 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311788 9.590237 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201827 4.964695 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853721 8.903587 3.348550 7.711438 8.154754 37 H 6.862280 9.081665 4.070843 5.633877 8.060670 38 H 8.054105 10.286648 5.833980 3.487585 9.081671 39 H 6.598405 8.626196 4.888257 3.493140 7.434461 40 H 5.089158 7.160095 2.518052 5.648465 6.162276 41 H 4.207380 4.510715 4.934045 10.724500 4.581886 42 H 7.157954 6.259519 8.283498 14.934049 7.164459 43 H 6.741333 6.134122 7.447121 14.706842 7.016197 44 H 3.253881 3.964114 4.089456 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620920 6.929863 2.987799 9.629766 6.638846 47 H 6.624318 7.908857 3.466987 10.530739 7.727014 48 H 6.082191 6.931858 4.177762 11.319919 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781599 4.814266 3.912139 4.671084 18 C 6.654105 4.379654 4.269155 3.668532 4.344412 19 C 10.347424 8.967276 8.931532 8.917521 9.256029 20 C 7.363533 5.360689 5.283153 4.931260 5.474572 21 C 8.356902 6.405050 6.528733 6.143632 6.764493 22 C 9.233429 7.485475 7.595822 7.341337 7.878812 23 C 9.229299 7.676556 7.630752 7.540171 7.927117 24 C 8.337932 6.830246 6.598504 6.595054 6.865484 25 C 7.362406 5.630371 5.342174 5.233173 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719047 3.806486 4.768241 4.659180 29 C 4.692148 5.078044 4.349579 5.121794 5.098811 30 C 4.377421 4.391279 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568697 4.865851 5.897356 34 H 4.335537 2.645418 1.922151 2.490587 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121794 5.739946 5.873587 4.948500 5.670584 37 H 8.604411 6.557639 6.819666 6.309632 7.042763 38 H 10.074209 8.348351 8.558691 8.273510 8.858484 39 H 8.582898 7.287341 6.940340 7.071507 7.207834 40 H 6.806452 5.139056 4.622434 4.606705 4.783144 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524748 6.125768 5.433381 6.173121 6.063914 43 H 5.035316 5.072338 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765070 27 C 4.871047 7.235787 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982844 8.551299 12.920846 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606920 11.493038 7.764080 32 H 6.734759 7.891977 7.003004 8.833037 7.088821 33 H 5.726392 7.627611 7.211637 11.268006 8.068062 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620299 43 H 6.511047 8.766985 8.659815 13.627683 9.867905 44 H 3.387558 5.143024 5.010749 9.886219 6.130932 45 H 2.546515 3.913569 3.528527 8.130970 4.476562 46 H 2.764271 4.797622 4.187032 8.566518 5.081474 47 H 2.690366 4.481633 4.391711 9.422110 5.575192 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037085 7.928971 6.716753 27 C 8.706958 9.616776 9.374744 8.153602 7.066754 28 C 10.089819 11.000325 10.734776 9.492230 8.429255 29 C 10.846845 11.857048 11.718215 10.530604 9.386338 30 C 10.325543 11.435318 11.459013 10.365925 9.133222 31 C 8.970776 10.103980 10.188217 9.146911 7.882890 32 H 7.861713 8.307929 8.037759 7.274553 6.769178 33 H 9.091120 10.051067 10.100860 9.189834 8.135195 34 H 5.119829 6.011387 5.855898 4.737729 3.548383 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410337 6.424790 42 H 11.924521 12.923859 12.756461 11.548451 10.425888 43 H 11.052979 12.214998 12.322074 11.275177 10.009877 44 H 7.096875 8.254969 8.566856 7.787643 6.550963 45 H 5.418803 6.521238 6.821032 6.100087 4.907613 46 H 6.437410 7.422766 7.300721 6.143305 4.914376 47 H 6.772021 7.925765 8.079170 7.113918 5.803918 48 H 7.827754 8.929296 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647196 5.636812 6.471273 7.242276 7.251110 33 H 3.123098 3.608473 4.018147 4.037122 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338196 9.148775 10.518085 11.161021 10.515374 38 H 10.058907 10.640922 12.026486 12.853666 12.385893 39 H 8.153795 8.194035 9.479212 10.610465 10.587425 40 H 5.895908 6.129889 7.470270 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956622 4.914227 0.000000 35 H 2.824333 7.117139 4.793905 3.491830 0.000000 36 H 7.844006 8.692575 8.555322 5.240099 5.202169 37 H 9.137880 8.320827 9.275962 5.648732 6.813214 38 H 11.038850 9.063691 10.896949 7.035374 8.940038 39 H 9.445035 7.327767 9.457055 5.023224 8.080632 40 H 7.124018 6.406640 7.537721 2.760453 5.623169 41 H 3.368442 5.282095 4.153954 3.166231 4.518356 42 H 3.389593 8.028338 4.804117 6.929047 6.056313 43 H 2.135144 8.044034 4.123774 6.554277 4.566895 44 H 2.794777 5.150979 2.700695 3.634142 2.571259 45 H 4.099361 4.583052 3.797436 2.546993 3.019469 46 H 4.247883 7.381621 6.215935 2.660786 3.061638 47 H 4.429021 8.571898 6.826815 3.898462 2.516649 48 H 3.068106 7.874334 5.718266 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102530 7.348750 5.443078 42 H 11.085499 12.244319 13.925670 11.587164 9.496207 43 H 9.711951 11.159206 13.134140 11.549262 9.234239 44 H 6.034589 7.108920 9.064594 8.301773 6.104160 45 H 4.819505 5.519781 7.341653 6.672066 4.591733 46 H 5.809219 6.874058 8.448860 6.369915 4.033745 47 H 5.372333 6.959528 8.856124 7.532497 5.145965 48 H 6.701109 8.107867 9.919502 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492219 6.400044 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989447 4.917825 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152434643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3514 3344. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 758. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000186 -0.000001001 -0.000000779 2 9 0.000000017 -0.000000175 -0.000000110 3 9 0.000000966 0.000001353 0.000000508 4 8 0.000000248 0.000000266 0.000000153 5 7 -0.000000711 0.000000326 0.000000503 6 7 -0.000000679 0.000000453 0.000000678 7 7 -0.000000790 0.000000795 0.000001215 8 7 -0.000000011 -0.000000323 -0.000000372 9 7 -0.000000263 -0.000000178 0.000000009 10 6 -0.000000685 0.000000587 0.000001063 11 6 -0.000000737 0.000000295 0.000000874 12 6 -0.000000392 -0.000000159 0.000000178 13 6 -0.000000007 0.000000276 -0.000000024 14 6 0.000000287 -0.000000205 -0.000000386 15 6 0.000000781 -0.000000109 -0.000000549 16 6 0.000000235 -0.000000570 -0.000000450 17 6 -0.000000230 -0.000001006 -0.000000717 18 6 -0.000000068 -0.000000690 -0.000000496 19 6 -0.000000268 -0.000000249 -0.000000075 20 6 -0.000000120 -0.000000564 -0.000000338 21 6 -0.000000408 -0.000000835 -0.000000496 22 6 -0.000000315 -0.000000778 -0.000000353 23 6 -0.000000243 -0.000000341 -0.000000157 24 6 0.000000020 -0.000000090 -0.000000058 25 6 0.000000077 -0.000000182 -0.000000181 26 6 0.000000272 0.000000337 0.000000110 27 6 0.000000497 0.000000764 0.000000307 28 6 0.000000580 0.000001008 0.000000481 29 6 0.000000648 0.000000842 0.000000263 30 6 0.000000377 0.000000440 0.000000138 31 6 0.000000205 0.000000205 0.000000124 32 1 -0.000000945 0.000000812 0.000001264 33 1 -0.000000593 0.000000457 0.000000743 34 1 0.000000184 0.000000161 0.000000063 35 1 0.000000150 -0.000000417 -0.000000453 36 1 -0.000000334 -0.000001310 -0.000000837 37 1 -0.000000592 -0.000001102 -0.000000550 38 1 -0.000000629 -0.000000942 -0.000000382 39 1 0.000000215 0.000000204 0.000000036 40 1 0.000000264 0.000000031 -0.000000156 41 1 0.000000581 0.000000891 0.000000336 42 1 0.000000733 0.000001038 0.000000387 43 1 0.000000296 0.000000327 0.000000074 44 1 -0.000000493 -0.000000196 0.000000102 45 1 -0.000000545 -0.000000247 0.000000140 46 1 0.000000855 0.000000089 -0.000000489 47 1 0.000000854 -0.000000356 -0.000000840 48 1 0.000000899 0.000000070 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001353 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.05D-11 DEPred=-6.74D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.41426136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 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-0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.368996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367685 9.393046 -0.053800 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191254 5.098503 6 7 0 2.098571 10.919094 5.979709 7 7 0 2.727755 12.578489 4.577376 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215553 11.981487 10 6 0 3.039445 11.775696 5.626273 11 6 0 1.508604 12.177249 4.271050 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352999 7.109450 3.452106 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697878 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373147 10.060942 22 6 0 0.817158 5.799521 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268005 5.364664 9.017975 25 6 0 1.329344 5.937609 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305666 1.964306 28 6 0 1.282521 9.740933 0.652591 29 6 0 0.310024 10.521389 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104077 32 1 0 3.984007 11.826393 6.150793 33 1 0 0.881829 12.566883 3.480844 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732090 7.071785 8.952309 37 1 0 -1.024521 6.785521 10.479747 38 1 0 0.627224 5.750537 11.978822 39 1 0 3.196429 4.971457 8.617812 40 1 0 1.520085 5.990588 7.108875 41 1 0 1.954791 8.699938 2.408055 42 1 0 0.430103 10.843370 -0.980663 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937598 11.088651 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240778 6.497986 3.633345 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431364 3.904226 5.598980 2.832830 0.000000 6 N 5.897994 5.201972 6.229324 3.087744 1.348211 7 N 7.617662 5.368580 5.632450 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344968 12.690846 13.175353 9.030894 10.150119 10 C 7.183260 5.873626 6.196089 4.046334 2.079170 11 C 6.594928 4.059612 5.214800 3.773706 1.345978 12 C 4.082272 3.014364 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904092 18 C 2.541439 6.340808 8.784344 4.085921 5.319628 19 C 8.185959 11.573504 12.272713 7.996029 9.149153 20 C 3.980823 7.627108 9.487871 4.765583 6.028470 21 C 4.697831 8.716325 10.843326 6.088780 7.024701 22 C 6.071533 9.943518 11.643309 6.976335 7.934514 23 C 6.761467 10.213688 11.229753 6.781303 7.979718 24 C 6.292358 9.306081 9.926475 5.622815 7.116210 25 C 4.977433 7.985134 8.984962 4.484014 6.091865 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961160 6.948732 6.857890 4.775334 3.121048 33 H 6.793468 3.460633 4.977421 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828123 37 H 4.422072 8.723768 11.369339 6.589993 7.276438 38 H 6.770049 10.806065 12.691772 7.998585 8.785117 39 H 7.118074 9.748721 9.769039 5.809881 7.443322 40 H 4.919145 7.364787 7.974902 3.631091 5.590392 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156933 2.309376 6.129583 3.357636 2.073868 45 H 3.483354 3.833424 6.766256 2.730058 2.039105 46 H 4.209356 4.649951 5.476545 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933046 5.952802 48 H 4.608317 3.474441 4.879194 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149608 11.217073 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902628 0.000000 11 C 2.202392 1.319530 5.646977 11.309423 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356445 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986430 8.013301 2.305159 7.757095 7.302857 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212907 10.341301 6.483990 1.162038 9.051962 20 C 5.586510 7.825185 2.460863 5.391117 6.800051 21 C 6.496897 8.754496 3.730215 4.829993 7.667254 22 C 7.223550 9.472721 4.874597 3.508029 8.282046 23 C 7.153952 9.352111 5.086559 2.591445 8.114438 24 C 6.333361 8.483488 4.247803 3.510765 7.293839 25 C 5.497793 7.681078 2.867049 4.833027 6.595692 26 C 4.046127 4.374287 4.428893 11.355115 4.672011 27 C 4.424972 4.466752 5.189292 11.529599 4.794663 28 C 5.516537 5.054142 6.538651 12.845463 5.653720 29 C 6.208655 5.531389 7.209826 13.931133 6.336009 30 C 5.945525 5.452618 6.688143 13.797032 6.243178 31 C 4.932884 4.895909 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231098 2.147082 6.148220 12.258992 3.143907 34 H 3.201824 4.964695 1.937981 8.169618 4.325852 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903581 3.348550 7.711436 8.154748 37 H 6.862250 9.081632 4.070839 5.633878 8.060637 38 H 8.054079 10.286621 5.833978 3.487586 9.081642 39 H 6.598429 8.626223 4.888260 3.493139 7.434488 40 H 5.089188 7.160126 2.518055 5.648465 6.162308 41 H 4.207379 4.510719 4.934046 10.724502 4.581887 42 H 7.157953 6.259524 8.283498 14.934050 7.164461 43 H 6.741332 6.134124 7.447120 14.706841 7.016197 44 H 3.253882 3.964113 4.089457 10.979833 4.115340 45 H 2.503607 4.182481 2.757607 9.222773 3.736342 46 H 5.620919 6.929866 2.987798 9.629766 6.638847 47 H 6.624317 7.908859 3.466988 10.530740 7.727014 48 H 6.082189 6.931859 4.177761 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654102 4.379652 4.269154 3.668531 4.344413 19 C 10.347422 8.967276 8.931532 8.917521 9.256029 20 C 7.363530 5.360687 5.283152 4.931260 5.474572 21 C 8.356884 6.405038 6.528726 6.143629 6.764495 22 C 9.233414 7.485464 7.595817 7.341335 7.878815 23 C 9.229297 7.676555 7.630752 7.540171 7.927117 24 C 8.337944 6.830255 6.598509 6.595055 6.865482 25 C 7.362419 5.630381 5.342181 5.233175 5.556335 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620542 3.664088 28 C 4.368065 4.719046 3.806485 4.768240 4.659180 29 C 4.692152 5.078043 4.349579 5.121793 5.098811 30 C 4.377423 4.391277 3.848007 4.420006 4.640087 31 C 3.687256 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865853 5.897360 34 H 4.335538 2.645418 1.922152 2.490589 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121788 5.739942 5.873586 4.948500 5.670586 37 H 8.604381 6.557617 6.819653 6.309627 7.042766 38 H 10.074185 8.348336 8.558682 8.273507 8.858487 39 H 8.582921 7.287357 6.940350 7.071510 7.207830 40 H 6.806479 5.139077 4.622449 4.606709 4.783139 41 H 3.970079 3.816286 2.721735 3.860952 3.815910 42 H 5.524752 6.125767 5.433380 6.173121 6.063914 43 H 5.035318 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908388 11.874840 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734758 7.891972 7.003000 8.833034 7.088816 33 H 5.726392 7.627607 7.211634 11.268005 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387559 5.143022 5.010748 9.886220 6.130932 45 H 2.546514 3.913565 3.528524 8.130970 4.476560 46 H 2.764271 4.797622 4.187032 8.566517 5.081474 47 H 2.690367 4.481637 4.391713 9.422112 5.575195 48 H 3.434141 5.704551 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153609 7.066761 28 C 10.089814 11.000321 10.734776 9.492237 8.429261 29 C 10.846839 11.857043 11.718215 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188216 9.146916 7.882895 32 H 7.861691 8.307909 8.037755 7.274568 6.769194 33 H 9.091104 10.051053 10.100858 9.189846 8.135208 34 H 5.119823 6.011382 5.855898 4.737734 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410344 6.424798 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052972 12.214991 12.322073 11.275182 10.009882 44 H 7.096865 8.254960 8.566857 7.787652 6.550973 45 H 5.418790 6.521228 6.821032 6.100097 4.907625 46 H 6.437412 7.422768 7.300721 6.143302 4.914372 47 H 6.772029 7.925771 8.079172 7.113915 5.803915 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636813 6.471275 7.242277 7.251111 33 H 3.123103 3.608479 4.018153 4.037128 3.598055 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338184 9.148764 10.518075 11.161009 10.515362 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895921 6.129903 7.470283 8.476704 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975648 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956620 4.914229 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692569 8.555317 5.240098 5.202169 37 H 9.137867 8.320792 9.275934 5.648721 6.813208 38 H 11.038840 9.063660 10.896927 7.035367 8.940035 39 H 9.445044 7.327797 9.457077 5.023234 8.080636 40 H 7.124029 6.406673 7.537747 2.760470 5.623173 41 H 3.368442 5.282095 4.153960 3.166232 4.518356 42 H 3.389593 8.028340 4.804123 6.929048 6.056312 43 H 2.135144 8.044034 4.123778 6.554277 4.566894 44 H 2.794773 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019468 46 H 4.247885 7.381621 6.215941 2.660787 3.061638 47 H 4.429020 8.571898 6.826818 3.898464 2.516648 48 H 3.068106 7.874333 5.718271 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348763 5.443093 42 H 11.085498 12.244307 13.925661 11.587176 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034588 7.108901 9.064580 8.301788 6.104180 45 H 4.819500 5.519758 7.341637 6.672083 4.591756 46 H 5.809220 6.874062 8.448863 6.369910 4.033737 47 H 5.372337 6.959538 8.856133 7.532491 5.145955 48 H 6.701111 8.107869 9.919504 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917824 4.818018 48 H 3.550420 5.136696 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152976497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2811 2733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000067 -0.000001009 -0.000000761 2 9 0.000000019 -0.000000174 -0.000000177 3 9 0.000000899 0.000001371 0.000000547 4 8 0.000000205 0.000000406 0.000000098 5 7 -0.000000440 0.000000274 0.000000505 6 7 -0.000000820 0.000000259 0.000000794 7 7 -0.000000869 0.000000690 0.000000987 8 7 0.000000186 -0.000000447 -0.000000216 9 7 -0.000000218 -0.000000207 0.000000063 10 6 -0.000000874 0.000000694 0.000001083 11 6 -0.000000705 0.000000518 0.000000873 12 6 -0.000000361 0.000000048 0.000000237 13 6 0.000000165 0.000000079 0.000000022 14 6 0.000000261 -0.000000268 -0.000000391 15 6 0.000000733 -0.000000103 -0.000000595 16 6 -0.000000134 -0.000000393 -0.000000534 17 6 -0.000000147 -0.000001043 -0.000000740 18 6 -0.000000090 -0.000000674 -0.000000376 19 6 -0.000000299 -0.000000228 -0.000000123 20 6 -0.000000152 -0.000000544 -0.000000466 21 6 -0.000000400 -0.000000829 -0.000000442 22 6 -0.000000479 -0.000000739 -0.000000304 23 6 -0.000000162 -0.000000374 -0.000000214 24 6 0.000000045 -0.000000054 -0.000000129 25 6 0.000000084 -0.000000190 -0.000000139 26 6 0.000000348 0.000000365 0.000000061 27 6 0.000000471 0.000000772 0.000000324 28 6 0.000000725 0.000000955 0.000000396 29 6 0.000000607 0.000000847 0.000000298 30 6 0.000000325 0.000000472 0.000000161 31 6 0.000000164 0.000000214 0.000000114 32 1 -0.000000948 0.000000775 0.000001267 33 1 -0.000000554 0.000000427 0.000000780 34 1 0.000000130 0.000000153 0.000000055 35 1 0.000000179 -0.000000434 -0.000000434 36 1 -0.000000371 -0.000001307 -0.000000853 37 1 -0.000000610 -0.000001144 -0.000000535 38 1 -0.000000661 -0.000000968 -0.000000371 39 1 0.000000237 0.000000231 0.000000025 40 1 0.000000315 0.000000042 -0.000000153 41 1 0.000000566 0.000000882 0.000000354 42 1 0.000000741 0.000001042 0.000000364 43 1 0.000000302 0.000000328 0.000000059 44 1 -0.000000478 -0.000000257 0.000000192 45 1 -0.000000523 -0.000000258 0.000000126 46 1 0.000000886 0.000000088 -0.000000471 47 1 0.000000881 -0.000000344 -0.000000840 48 1 0.000000891 0.000000056 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000548 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 0.000000036 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= 2.46D-11 DEPred=-3.37D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.12991800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 -0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.954647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686267 2 9 0 -2.017047 10.803562 2.800269 3 9 0 2.367680 9.393038 -0.053803 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115175 11.191254 5.098500 6 7 0 2.098575 10.919095 5.979708 7 7 0 2.727765 12.578481 4.577366 8 7 0 -0.485002 7.382061 6.489162 9 7 0 3.758849 4.215555 11.981488 10 6 0 3.039451 11.775693 5.626268 11 6 0 1.508613 12.177244 4.271042 12 6 0 -0.112510 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353003 7.109453 3.452110 16 6 0 -1.469537 7.890086 5.802525 17 6 0 -2.182037 7.279765 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977921 4.697879 11.268854 20 6 0 0.125390 6.445015 8.681241 21 6 0 -0.112228 6.373122 10.060941 22 6 0 0.817146 5.799496 10.912012 23 6 0 2.015259 5.289622 10.393451 24 6 0 2.268017 5.364691 9.017980 25 6 0 1.329355 5.937635 8.174895 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282518 9.740928 0.652590 29 6 0 0.310021 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794003 31 6 0 -0.914875 10.437471 2.104077 32 1 0 3.984013 11.826390 6.150788 33 1 0 0.881839 12.566874 3.480833 34 1 0 0.929523 8.011449 5.323502 35 1 0 -2.212379 8.964081 4.134461 36 1 0 -2.732093 7.071782 8.952309 37 1 0 -1.024544 6.785474 10.479744 38 1 0 0.627202 5.750492 11.978817 39 1 0 3.196451 4.971505 8.617818 40 1 0 1.520105 5.990634 7.108883 41 1 0 1.954788 8.699934 2.408054 42 1 0 0.430100 10.843365 -0.980665 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937594 11.088655 4.821837 45 1 0 -0.264819 10.108361 6.138165 46 1 0 -0.464713 6.500490 3.634451 47 1 0 -2.240783 6.497990 3.633351 48 1 0 -1.355311 7.415912 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431370 3.904227 5.598980 2.832829 0.000000 6 N 5.897999 5.201973 6.229328 3.087746 1.348211 7 N 7.617668 5.368580 5.632444 4.462117 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359410 9 N 9.344969 12.690847 13.175352 9.030893 10.150118 10 C 7.183266 5.873626 6.196090 4.046333 2.079170 11 C 6.594935 4.059612 5.214795 3.773701 1.345978 12 C 4.082277 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714101 3.809500 5.599077 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936183 4.251364 17 C 1.713962 6.321454 9.527365 4.987030 5.904099 18 C 2.541439 6.340810 8.784345 4.085922 5.319632 19 C 8.185959 11.573504 12.272712 7.996029 9.149153 20 C 3.980823 7.627110 9.487871 4.765584 6.028473 21 C 4.697830 8.716335 10.843333 6.088789 7.024723 22 C 6.071532 9.943526 11.643316 6.976343 7.934532 23 C 6.761467 10.213689 11.229753 6.781304 7.979719 24 C 6.292359 9.306074 9.926467 5.622807 7.116192 25 C 4.977435 7.985127 8.984954 4.484004 6.091846 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961165 6.948733 6.857893 4.775334 3.121048 33 H 6.793474 3.460632 4.977411 4.253110 2.136264 34 H 4.123365 4.779631 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221133 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051087 6.828130 37 H 4.422071 8.723785 11.369353 6.590009 7.276474 38 H 6.770048 10.806078 12.691783 7.998596 8.785145 39 H 7.118075 9.748709 9.769024 5.809865 7.443291 40 H 4.919147 7.364773 7.974886 3.631069 5.590354 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309379 6.129585 3.357636 2.073869 45 H 3.483362 3.833426 6.766255 2.730056 2.039104 46 H 4.209354 4.649950 5.476541 2.608508 5.161662 47 H 3.466502 4.391132 6.573762 3.933046 5.952802 48 H 4.608314 3.474440 4.879194 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401532 0.000000 9 N 9.149608 11.217071 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902627 0.000000 11 C 2.202393 1.319529 5.646976 11.309422 2.083590 12 C 2.426118 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401202 2.971501 10.015628 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728483 6.915861 3.170398 10.356446 6.767157 16 C 4.683771 6.410882 1.303407 8.889195 5.954828 17 C 5.986436 8.013309 2.305159 7.757096 7.302863 18 C 5.199798 7.333553 1.377326 6.859996 6.501429 19 C 8.212907 10.341299 6.483990 1.162038 9.051961 20 C 5.586513 7.825187 2.460862 5.391117 6.800054 21 C 6.496921 8.754521 3.730218 4.829993 7.667279 22 C 7.223571 9.472742 4.874598 3.508028 8.282068 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333341 8.483465 4.247801 3.510765 7.293816 25 C 5.497771 7.681054 2.867046 4.833027 6.595668 26 C 4.046129 4.374283 4.428894 11.355115 4.672012 27 C 4.424976 4.466748 5.189292 11.529598 4.794664 28 C 5.516540 5.054138 6.538651 12.845462 5.653721 29 C 6.208658 5.531386 7.209827 13.931132 6.336009 30 C 5.945527 5.452616 6.688143 13.797032 6.243179 31 C 4.932886 4.895907 5.361837 12.574545 5.461993 32 H 2.099364 2.149293 6.311787 9.590232 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201827 4.964693 1.937981 8.169619 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853724 8.903590 3.348550 7.711439 8.154756 37 H 6.862290 9.081675 4.070844 5.633877 8.060680 38 H 8.054111 10.286656 5.833981 3.487585 9.081678 39 H 6.598393 8.626182 4.888256 3.493140 7.434446 40 H 5.089145 7.160080 2.518050 5.648465 6.162261 41 H 4.207383 4.510713 4.934045 10.724501 4.581888 42 H 7.157956 6.259520 8.283498 14.934050 7.164462 43 H 6.741334 6.134123 7.447121 14.706842 7.016198 44 H 3.253880 3.964115 4.089456 10.979830 4.115340 45 H 2.503604 4.182481 2.757606 9.222770 3.736340 46 H 5.620921 6.929861 2.987801 9.629768 6.638845 47 H 6.624318 7.908856 3.466987 10.530740 7.727014 48 H 6.082192 6.931857 4.177763 11.319921 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519974 1.503001 2.479399 17 C 7.201081 4.781601 4.814267 3.912139 4.671082 18 C 6.654105 4.379655 4.269155 3.668532 4.344412 19 C 10.347422 8.967275 8.931532 8.917521 9.256030 20 C 7.363532 5.360689 5.283153 4.931260 5.474572 21 C 8.356906 6.405054 6.528735 6.143632 6.764492 22 C 9.233433 7.485477 7.595824 7.341338 7.878812 23 C 9.229297 7.676555 7.630753 7.540171 7.927118 24 C 8.337924 6.830242 6.598502 6.595053 6.865486 25 C 7.362399 5.630366 5.342172 5.233172 5.556339 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692148 5.078044 4.349579 5.121793 5.098810 30 C 4.377421 4.391279 3.848008 4.420006 4.640086 31 C 3.687254 3.108497 2.562035 3.122625 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081243 2.861085 3.568695 4.865850 5.897354 34 H 4.335535 2.645418 1.922151 2.490587 3.086362 35 H 4.918216 2.741260 2.168082 1.093866 2.154942 36 H 8.121797 5.739948 5.873588 4.948499 5.670582 37 H 8.604420 6.557646 6.819670 6.309633 7.042762 38 H 10.074216 8.348356 8.558694 8.273511 8.858483 39 H 8.582886 7.287334 6.940336 7.071506 7.207836 40 H 6.806439 5.139047 4.622430 4.606705 4.783148 41 H 3.970073 3.816286 2.721735 3.860952 3.815909 42 H 5.524748 6.125768 5.433381 6.173121 6.063913 43 H 5.035317 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765071 27 C 4.871047 7.235787 6.555915 10.538424 7.375725 28 C 6.125460 8.527671 7.908388 11.874839 8.755640 29 C 6.573442 8.982843 8.551300 12.920846 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847029 6.606920 11.493038 7.764080 32 H 6.734759 7.891979 7.003004 8.833033 7.088819 33 H 5.726392 7.627613 7.211637 11.268004 8.068061 34 H 2.449424 4.198630 3.183608 7.107945 3.791405 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776350 6.912614 42 H 7.638203 10.049924 9.628218 13.939480 10.620299 43 H 6.511047 8.766985 8.659815 13.627683 9.867904 44 H 3.387558 5.143026 5.010750 9.886218 6.130932 45 H 2.546516 3.913572 3.528527 8.130968 4.476561 46 H 2.764271 4.797620 4.187033 8.566519 5.081475 47 H 2.690366 4.481631 4.391711 9.422111 5.575192 48 H 3.434141 5.704548 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080055 9.037086 7.928969 6.716751 27 C 8.706960 9.616778 9.374745 8.153601 7.066753 28 C 10.089822 11.000328 10.734776 9.492229 8.429253 29 C 10.846847 11.857051 11.718215 10.530603 9.386337 30 C 10.325545 11.435320 11.459013 10.365923 9.133220 31 C 8.970778 10.103981 10.188217 9.146909 7.882888 32 H 7.861718 8.307933 8.037756 7.274543 6.769169 33 H 9.091125 10.051070 10.100858 9.189827 8.135189 34 H 5.119832 6.011390 5.855898 4.737727 3.548381 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261555 9.056714 8.683344 7.410336 6.424789 42 H 11.924523 12.923861 12.756461 11.548450 10.425887 43 H 11.052981 12.214999 12.322074 11.275175 10.009875 44 H 7.096879 8.254971 8.566855 7.787639 6.550959 45 H 5.418806 6.521241 6.821031 6.100082 4.907608 46 H 6.437409 7.422766 7.300722 6.143308 4.914378 47 H 6.772019 7.925764 8.079171 7.113921 5.803921 48 H 7.827754 8.929296 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242279 7.251112 33 H 3.123096 3.608470 4.018144 4.037120 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758814 4.037039 4.994119 5.048804 4.095583 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338200 9.148779 10.518090 11.161025 10.515378 38 H 10.058910 10.640926 12.026490 12.853670 12.385896 39 H 8.153792 8.194032 9.479209 10.610462 10.587421 40 H 5.895904 6.129885 7.470267 8.476688 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663567 3.188117 3.927908 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956621 4.914225 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844006 8.692577 8.555325 5.240099 5.202169 37 H 9.137883 8.320837 9.275971 5.648736 6.813215 38 H 11.038853 9.063699 10.896955 7.035378 8.940039 39 H 9.445031 7.327751 9.457044 5.023220 8.080631 40 H 7.124014 6.406624 7.537710 2.760447 5.623168 41 H 3.368442 5.282097 4.153951 3.166231 4.518355 42 H 3.389593 8.028341 4.804115 6.929047 6.056312 43 H 2.135144 8.044036 4.123774 6.554276 4.566895 44 H 2.794777 5.150979 2.700696 3.634142 2.571259 45 H 4.099360 4.583052 3.797437 2.546992 3.019470 46 H 4.247883 7.381621 6.215933 2.660786 3.061638 47 H 4.429021 8.571897 6.826814 3.898462 2.516649 48 H 3.068106 7.874335 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957222 4.301647 0.000000 40 H 4.759022 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814406 10.102534 7.348747 5.443074 42 H 11.085498 12.244323 13.925673 11.587162 9.496204 43 H 9.711951 11.159209 13.134142 11.549259 9.234236 44 H 6.034591 7.108926 9.064598 8.301766 6.104153 45 H 4.819508 5.519789 7.341658 6.672058 4.591724 46 H 5.809217 6.874057 8.448859 6.369919 4.033749 47 H 5.372331 6.959524 8.856121 7.532502 5.145970 48 H 6.701107 8.107866 9.919501 8.081782 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762852 4.396053 47 H 4.894152 6.877866 5.989446 4.917825 4.818019 48 H 3.550421 5.136695 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152808602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000165 -0.000001007 -0.000000750 2 9 -0.000000075 -0.000000148 -0.000000060 3 9 0.000000910 0.000001368 0.000000559 4 8 0.000000269 0.000000247 0.000000178 5 7 -0.000000777 0.000000193 0.000000675 6 7 -0.000000490 0.000000435 0.000000719 7 7 -0.000000775 0.000000774 0.000001328 8 7 -0.000000065 -0.000000257 -0.000000532 9 7 -0.000000315 -0.000000147 -0.000000034 10 6 -0.000000825 0.000000587 0.000000981 11 6 -0.000000552 0.000000466 0.000000715 12 6 -0.000000442 -0.000000214 0.000000189 13 6 0.000000003 0.000000160 0.000000065 14 6 0.000000274 -0.000000226 -0.000000336 15 6 0.000000786 -0.000000103 -0.000000530 16 6 0.000000367 -0.000000621 -0.000000375 17 6 -0.000000340 -0.000000999 -0.000000656 18 6 -0.000000114 -0.000000634 -0.000000616 19 6 -0.000000209 -0.000000282 -0.000000035 20 6 -0.000000147 -0.000000572 -0.000000256 21 6 -0.000000410 -0.000000844 -0.000000376 22 6 -0.000000331 -0.000000764 -0.000000374 23 6 -0.000000251 -0.000000350 -0.000000083 24 6 0.000000064 -0.000000120 -0.000000029 25 6 0.000000130 -0.000000193 -0.000000293 26 6 0.000000215 0.000000347 0.000000211 27 6 0.000000609 0.000000728 0.000000230 28 6 0.000000593 0.000001055 0.000000350 29 6 0.000000608 0.000000836 0.000000336 30 6 0.000000451 0.000000419 0.000000080 31 6 0.000000211 0.000000276 -0.000000048 32 1 -0.000000987 0.000000805 0.000001248 33 1 -0.000000661 0.000000477 0.000000680 34 1 0.000000183 0.000000189 0.000000033 35 1 0.000000130 -0.000000403 -0.000000466 36 1 -0.000000330 -0.000001309 -0.000000840 37 1 -0.000000570 -0.000001090 -0.000000570 38 1 -0.000000620 -0.000000924 -0.000000399 39 1 0.000000223 0.000000182 0.000000017 40 1 0.000000251 0.000000023 -0.000000175 41 1 0.000000601 0.000000871 0.000000369 42 1 0.000000731 0.000001025 0.000000425 43 1 0.000000311 0.000000311 0.000000092 44 1 -0.000000543 -0.000000150 0.000000075 45 1 -0.000000543 -0.000000242 0.000000140 46 1 0.000000853 0.000000095 -0.000000491 47 1 0.000000862 -0.000000347 -0.000000843 48 1 0.000000901 0.000000075 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-5.95D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.37626392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.281153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973206 6.686264 2 9 0 -2.017049 10.803556 2.800267 3 9 0 2.367689 9.393050 -0.053798 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115167 11.191255 5.098504 6 7 0 2.098570 10.919094 5.979707 7 7 0 2.727749 12.578495 4.577378 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758847 4.215550 11.981487 10 6 0 3.039442 11.775699 5.626273 11 6 0 1.508599 12.177253 4.271052 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352996 7.109448 3.452106 16 6 0 -1.469536 7.890080 5.802521 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697875 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112209 6.373158 10.060943 22 6 0 0.817164 5.799532 10.912015 23 6 0 2.015258 5.289618 10.393449 24 6 0 2.267999 5.364650 9.017973 25 6 0 1.329339 5.937596 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521391 0.047566 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984004 11.826397 6.150792 33 1 0 0.881821 12.566887 3.480848 34 1 0 0.929525 8.011448 5.323503 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071786 8.952310 37 1 0 -1.024510 6.785543 10.479749 38 1 0 0.627234 5.750558 11.978824 39 1 0 3.196418 4.971434 8.617808 40 1 0 1.520074 5.990566 7.108872 41 1 0 1.954794 8.699941 2.408056 42 1 0 0.430106 10.843372 -0.980662 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937600 11.088649 4.821833 45 1 0 -0.264828 10.108358 6.138165 46 1 0 -0.464705 6.500485 3.634450 47 1 0 -2.240776 6.497983 3.633343 48 1 0 -1.355300 7.415907 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431361 3.904226 5.598979 2.832831 0.000000 6 N 5.897992 5.201972 6.229319 3.087743 1.348211 7 N 7.617659 5.368579 5.632449 4.462124 2.190075 8 N 2.554129 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030893 10.150121 10 C 7.183258 5.873625 6.196085 4.046334 2.079170 11 C 6.594925 4.059611 5.214801 3.773708 1.345978 12 C 4.082269 3.014364 5.819784 2.420189 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487870 4.765582 6.028470 21 C 4.697831 8.716322 10.843322 6.088775 7.024693 22 C 6.071533 9.943515 11.643306 6.976331 7.934507 23 C 6.761467 10.213688 11.229752 6.781303 7.979720 24 C 6.292358 9.306084 9.926478 5.622819 7.116219 25 C 4.977433 7.985138 8.984965 4.484019 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961158 6.948731 6.857885 4.775334 3.121048 33 H 6.793464 3.460632 4.977426 4.253120 2.136264 34 H 4.123365 4.779632 5.735199 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723761 11.369332 6.589985 7.276422 38 H 6.770050 10.806060 12.691766 7.998579 8.785105 39 H 7.118073 9.748727 9.769045 5.809888 7.443339 40 H 4.919143 7.364794 7.974910 3.631102 5.590411 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156930 2.309376 6.129582 3.357636 2.073868 45 H 3.483351 3.833424 6.766256 2.730059 2.039105 46 H 4.209358 4.649952 5.476547 2.608508 5.161664 47 H 3.466511 4.391130 6.573764 3.933045 5.952802 48 H 4.608319 3.474441 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401535 0.000000 9 N 9.149611 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902633 0.000000 11 C 2.202392 1.319530 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170396 10.356444 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986428 8.013299 2.305159 7.757095 7.302855 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212909 10.341305 6.483990 1.162038 9.051966 20 C 5.586511 7.825186 2.460863 5.391117 6.800053 21 C 6.496889 8.754487 3.730214 4.829993 7.667245 22 C 7.223544 9.472714 4.874596 3.508028 8.282039 23 C 7.153954 9.352115 5.086559 2.591445 8.114442 24 C 6.333373 8.483502 4.247804 3.510765 7.293853 25 C 5.497805 7.681091 2.867050 4.833027 6.595706 26 C 4.046125 4.374287 4.428893 11.355115 4.672010 27 C 4.424969 4.466753 5.189292 11.529598 4.794660 28 C 5.516533 5.054142 6.538651 12.845462 5.653717 29 C 6.208652 5.531388 7.209826 13.931132 6.336005 30 C 5.945523 5.452617 6.688143 13.797032 6.243175 31 C 4.932882 4.895908 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590239 1.081614 33 H 3.231099 2.147082 6.148221 12.258995 3.143907 34 H 3.201824 4.964698 1.937981 8.169618 4.325852 35 H 5.080486 6.137189 3.321331 10.944400 6.141040 36 H 6.853714 8.903577 3.348550 7.711436 8.154746 37 H 6.862233 9.081614 4.070837 5.633878 8.060620 38 H 8.054067 10.286607 5.833977 3.487586 9.081629 39 H 6.598448 8.626245 4.888261 3.493139 7.434511 40 H 5.089210 7.160149 2.518057 5.648465 6.162332 41 H 4.207375 4.510720 4.934046 10.724501 4.581884 42 H 7.157950 6.259522 8.283498 14.934049 7.164457 43 H 6.741330 6.134122 7.447120 14.706841 7.016195 44 H 3.253882 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182481 2.757608 9.222774 3.736343 46 H 5.620918 6.929869 2.987797 9.629763 6.638847 47 H 6.624316 7.908860 3.466987 10.530739 7.727014 48 H 6.082187 6.931860 4.177760 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789206 2.543793 1.564304 0.000000 15 C 5.877248 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781593 4.814263 3.912139 4.671086 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347425 8.967276 8.931532 8.917520 9.256028 20 C 7.363530 5.360687 5.283151 4.931260 5.474572 21 C 8.356875 6.405031 6.528722 6.143628 6.764496 22 C 9.233407 7.485459 7.595813 7.341334 7.878815 23 C 9.229299 7.676555 7.630752 7.540171 7.927116 24 C 8.337955 6.830261 6.598513 6.595056 6.865479 25 C 7.362430 5.630388 5.342185 5.233175 5.556332 26 C 3.298436 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578583 2.531648 3.620543 3.664089 28 C 4.368066 4.719046 3.806485 4.768241 4.659181 29 C 4.692152 5.078043 4.349579 5.121794 5.098812 30 C 4.377423 4.391277 3.848007 4.420006 4.640088 31 C 3.687256 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568701 4.865854 5.897362 34 H 4.335540 2.645418 1.922152 2.490589 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154941 36 H 8.121785 5.739939 5.873585 4.948500 5.670587 37 H 8.604364 6.557604 6.819646 6.309625 7.042768 38 H 10.074173 8.348326 8.558676 8.273506 8.858489 39 H 8.582940 7.287368 6.940357 7.071512 7.207826 40 H 6.806500 5.139090 4.622457 4.606711 4.783134 41 H 3.970081 3.816286 2.721735 3.860953 3.815912 42 H 5.524752 6.125767 5.433380 6.173121 6.063916 43 H 5.035317 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819839 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573442 8.982842 8.551298 12.920846 9.549410 30 C 5.867105 8.209151 7.960237 12.736002 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891971 7.003001 8.833039 7.088818 33 H 5.726392 7.627603 7.211633 11.268008 8.068060 34 H 2.449425 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628216 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387558 5.143020 5.010747 9.886220 6.130931 45 H 2.546514 3.913562 3.528523 8.130972 4.476560 46 H 2.764270 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481639 4.391714 9.422111 5.575195 48 H 3.434141 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037210 9.080044 9.037085 7.928980 6.716763 27 C 8.706948 9.616767 9.374745 8.153612 7.066765 28 C 10.089810 11.000317 10.734776 9.492240 8.429265 29 C 10.846835 11.857040 11.718215 10.530614 9.386348 30 C 10.325532 11.435309 11.459012 10.365933 9.133231 31 C 8.970765 10.103970 10.188216 9.146920 7.882899 32 H 7.861683 8.307902 8.037759 7.274584 6.769209 33 H 9.091096 10.051046 10.100860 9.189856 8.135218 34 H 5.119819 6.011379 5.855897 4.737738 3.548395 35 H 6.800500 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410348 6.424802 42 H 11.924511 12.923850 12.756461 11.548460 10.425898 43 H 11.052968 12.214988 12.322073 11.275185 10.009885 44 H 7.096859 8.254955 8.566857 7.787658 6.550980 45 H 5.418782 6.521222 6.821033 6.100104 4.907633 46 H 6.437413 7.422768 7.300719 6.143298 4.914368 47 H 6.772032 7.925774 8.079171 7.113911 5.803910 48 H 7.827756 8.929297 8.928941 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251108 33 H 3.123106 3.608484 4.018157 4.037131 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338176 9.148757 10.518068 11.161002 10.515355 38 H 10.058892 10.640909 12.026472 12.853652 12.385879 39 H 8.153812 8.194053 9.479230 10.610482 10.587440 40 H 5.895929 6.129911 7.470290 8.476710 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663566 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956620 4.914232 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844003 8.692567 8.555312 5.240097 5.202169 37 H 9.137859 8.320775 9.275918 5.648714 6.813206 38 H 11.038835 9.063646 10.896915 7.035361 8.940033 39 H 9.445050 7.327822 9.457094 5.023240 8.080637 40 H 7.124036 6.406698 7.537766 2.760481 5.623175 41 H 3.368442 5.282091 4.153965 3.166232 4.518356 42 H 3.389593 8.028335 4.804125 6.929048 6.056312 43 H 2.135144 8.044031 4.123778 6.554277 4.566894 44 H 2.794773 5.150980 2.700689 3.634143 2.571259 45 H 4.099359 4.583055 3.797434 2.546995 3.019469 46 H 4.247886 7.381621 6.215944 2.660787 3.061639 47 H 4.429020 8.571897 6.826819 3.898464 2.516648 48 H 3.068107 7.874331 5.718273 3.755438 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814385 10.102518 7.348770 5.443102 42 H 11.085498 12.244301 13.925656 11.587181 9.496226 43 H 9.711948 11.159186 13.134125 11.549277 9.234256 44 H 6.034585 7.108888 9.064571 8.301799 6.104192 45 H 4.819497 5.519743 7.341628 6.672095 4.591770 46 H 5.809221 6.874064 8.448864 6.369905 4.033730 47 H 5.372341 6.959545 8.856138 7.532485 5.145946 48 H 6.701113 8.107870 9.919504 8.081773 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894155 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152982802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000023 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2019 75. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000057 -0.000001008 -0.000000738 2 9 -0.000000021 -0.000000154 -0.000000148 3 9 0.000000867 0.000001377 0.000000569 4 8 0.000000161 0.000000453 0.000000145 5 7 -0.000000281 0.000000191 0.000000616 6 7 -0.000000897 0.000000332 0.000000704 7 7 -0.000000799 0.000000689 0.000000859 8 7 0.000000157 -0.000000430 -0.000000233 9 7 -0.000000253 -0.000000193 0.000000039 10 6 -0.000000971 0.000000613 0.000001219 11 6 -0.000000804 0.000000592 0.000000860 12 6 -0.000000369 0.000000151 0.000000238 13 6 0.000000234 -0.000000072 0.000000015 14 6 0.000000238 -0.000000279 -0.000000386 15 6 0.000000731 -0.000000088 -0.000000593 16 6 -0.000000098 -0.000000421 -0.000000496 17 6 -0.000000137 -0.000001072 -0.000000709 18 6 -0.000000113 -0.000000635 -0.000000444 19 6 -0.000000133 -0.000000315 0.000000009 20 6 -0.000000154 -0.000000551 -0.000000416 21 6 -0.000000409 -0.000000823 -0.000000434 22 6 -0.000000670 -0.000000653 -0.000000276 23 6 -0.000000169 -0.000000375 -0.000000225 24 6 0.000000096 -0.000000054 -0.000000258 25 6 0.000000032 -0.000000150 -0.000000203 26 6 0.000000300 0.000000398 0.000000059 27 6 0.000000438 0.000000776 0.000000365 28 6 0.000000825 0.000000918 0.000000342 29 6 0.000000564 0.000000867 0.000000316 30 6 0.000000287 0.000000484 0.000000203 31 6 0.000000283 0.000000147 0.000000040 32 1 -0.000000908 0.000000783 0.000001271 33 1 -0.000000545 0.000000425 0.000000793 34 1 0.000000126 0.000000176 -0.000000013 35 1 0.000000190 -0.000000431 -0.000000435 36 1 -0.000000374 -0.000001296 -0.000000881 37 1 -0.000000592 -0.000001174 -0.000000542 38 1 -0.000000657 -0.000000988 -0.000000342 39 1 0.000000276 0.000000224 0.000000018 40 1 0.000000334 0.000000039 -0.000000129 41 1 0.000000550 0.000000881 0.000000357 42 1 0.000000746 0.000001047 0.000000342 43 1 0.000000304 0.000000330 0.000000053 44 1 -0.000000483 -0.000000268 0.000000229 45 1 -0.000000498 -0.000000262 0.000000077 46 1 0.000000880 0.000000093 -0.000000472 47 1 0.000000886 -0.000000349 -0.000000846 48 1 0.000000885 0.000000052 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 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= 1.27D-11 DEPred=-1.28D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.31522490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.550632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973205 6.686267 2 9 0 -2.017047 10.803563 2.800268 3 9 0 2.367680 9.393036 -0.053803 4 8 0 1.083264 8.432203 4.456984 5 7 0 1.115176 11.191253 5.098501 6 7 0 2.098573 10.919094 5.979711 7 7 0 2.727768 12.578477 4.577367 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758851 4.215559 11.981488 10 6 0 3.039452 11.775690 5.626271 11 6 0 1.508616 12.177241 4.271042 12 6 0 -0.112510 10.433356 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349256 8.335519 4.372094 15 6 0 -1.353006 7.109454 3.452109 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182037 7.279764 8.045878 18 6 0 -0.861748 7.036277 7.768037 19 6 0 2.977923 4.697882 11.268854 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112229 6.373120 10.060940 22 6 0 0.817145 5.799494 10.912011 23 6 0 2.015260 5.289624 10.393451 24 6 0 2.268020 5.364696 9.017980 25 6 0 1.329357 5.937639 8.174895 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174571 9.305662 1.964305 28 6 0 1.282518 9.740927 0.652589 29 6 0 0.310021 10.521385 0.047564 30 6 0 -0.809292 10.873660 0.794003 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984013 11.826386 6.150793 33 1 0 0.881844 12.566872 3.480832 34 1 0 0.929521 8.011449 5.323502 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732094 7.071780 8.952309 37 1 0 -1.024547 6.785468 10.479743 38 1 0 0.627200 5.750488 11.978816 39 1 0 3.196454 4.971512 8.617819 40 1 0 1.520108 5.990640 7.108883 41 1 0 1.954786 8.699932 2.408054 42 1 0 0.430101 10.843364 -0.980665 43 1 0 -1.602562 11.481864 0.373420 44 1 0 -0.937594 11.088656 4.821836 45 1 0 -0.264820 10.108362 6.138165 46 1 0 -0.464715 6.500491 3.634449 47 1 0 -2.240785 6.497991 3.633351 48 1 0 -1.355314 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904228 5.598981 2.832828 0.000000 6 N 5.897998 5.201974 6.229331 3.087747 1.348211 7 N 7.617669 5.368582 5.632444 4.462115 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344969 12.690847 13.175350 9.030893 10.150115 10 C 7.183266 5.873628 6.196093 4.046332 2.079169 11 C 6.594937 4.059614 5.214794 3.773699 1.345978 12 C 4.082279 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714100 3.809500 5.599077 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936183 4.251364 17 C 1.713962 6.321456 9.527364 4.987030 5.904100 18 C 2.541439 6.340811 8.784344 4.085921 5.319631 19 C 8.185960 11.573505 12.272711 7.996028 9.149150 20 C 3.980823 7.627110 9.487870 4.765583 6.028472 21 C 4.697830 8.716337 10.843333 6.088789 7.024723 22 C 6.071532 9.943527 11.643315 6.976343 7.934531 23 C 6.761468 10.213690 11.229751 6.781303 7.979716 24 C 6.292359 9.306074 9.926464 5.622805 7.116188 25 C 4.977435 7.985127 8.984951 4.484002 6.091841 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725796 31 C 5.591028 1.354064 4.064782 3.681010 3.695385 32 H 7.961165 6.948734 6.857896 4.775334 3.121048 33 H 6.793477 3.460634 4.977407 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051087 6.828131 37 H 4.422071 8.723788 11.369354 6.590010 7.276477 38 H 6.770048 10.806080 12.691783 7.998597 8.785145 39 H 7.118075 9.748708 9.769020 5.809863 7.443285 40 H 4.919148 7.364772 7.974883 3.631066 5.590347 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349194 2.553719 4.506499 5.761040 5.458658 44 H 4.156940 2.309380 6.129585 3.357636 2.073869 45 H 3.483363 3.833426 6.766256 2.730056 2.039104 46 H 4.209354 4.649949 5.476539 2.608508 5.161662 47 H 3.466501 4.391132 6.573762 3.933046 5.952801 48 H 4.608313 3.474439 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149603 11.217065 7.629068 0.000000 10 C 1.320579 1.357135 5.698274 9.902621 0.000000 11 C 2.202393 1.319529 5.646974 11.309417 2.083590 12 C 2.426118 3.598539 3.370293 10.045089 3.464985 13 C 3.299057 4.401201 2.971500 10.015628 4.285087 14 C 4.598567 5.887865 2.477497 10.048369 5.715636 15 C 5.728484 6.915860 3.170399 10.356448 6.767157 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986435 8.013309 2.305159 7.757096 7.302862 18 C 5.199796 7.333552 1.377326 6.859997 6.501427 19 C 8.212903 10.341293 6.483990 1.162038 9.051955 20 C 5.586510 7.825184 2.460863 5.391118 6.800050 21 C 6.496919 8.754520 3.730218 4.829993 7.667277 22 C 7.223569 9.472740 4.874598 3.508028 8.282065 23 C 7.153949 9.352106 5.086559 2.591445 8.114433 24 C 6.333335 8.483457 4.247801 3.510766 7.293808 25 C 5.497765 7.681047 2.867046 4.833027 6.595661 26 C 4.046131 4.374284 4.428893 11.355115 4.672013 27 C 4.424978 4.466747 5.189292 11.529597 4.794666 28 C 5.516543 5.054138 6.538650 12.845461 5.653723 29 C 6.208660 5.531387 7.209826 13.931131 6.336012 30 C 5.945529 5.452618 6.688143 13.797031 6.243181 31 C 4.932887 4.895909 5.361837 12.574545 5.461995 32 H 2.099364 2.149293 6.311784 9.590224 1.081614 33 H 3.231099 2.147082 6.148217 12.258987 3.143907 34 H 3.201827 4.964691 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853722 8.903590 3.348550 7.711439 8.154755 37 H 6.862290 9.081677 4.070844 5.633877 8.060681 38 H 8.054110 10.286655 5.833981 3.487585 9.081676 39 H 6.598385 8.626171 4.888256 3.493140 7.434436 40 H 5.089137 7.160071 2.518050 5.648465 6.162252 41 H 4.207385 4.510712 4.934044 10.724500 4.581889 42 H 7.157959 6.259522 8.283498 14.934048 7.164465 43 H 6.741336 6.134125 7.447121 14.706841 7.016201 44 H 3.253880 3.964115 4.089456 10.979830 4.115340 45 H 2.503602 4.182481 2.757606 9.222770 3.736339 46 H 5.620921 6.929860 2.987802 9.629770 6.638845 47 H 6.624318 7.908856 3.466988 10.530741 7.727014 48 H 6.082193 6.931857 4.177763 11.319923 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519974 1.503001 2.479399 17 C 7.201083 4.781602 4.814267 3.912139 4.671082 18 C 6.654105 4.379655 4.269155 3.668532 4.344413 19 C 10.347417 8.967274 8.931531 8.917521 9.256032 20 C 7.363530 5.360689 5.283153 4.931261 5.474573 21 C 8.356906 6.405055 6.528736 6.143633 6.764493 22 C 9.233432 7.485478 7.595825 7.341338 7.878813 23 C 9.229293 7.676554 7.630752 7.540172 7.927119 24 C 8.337918 6.830240 6.598500 6.595053 6.865488 25 C 7.362393 5.630364 5.342170 5.233172 5.556341 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578585 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659178 29 C 4.692148 5.078044 4.349579 5.121793 5.098809 30 C 4.377422 4.391279 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616831 33 H 1.081243 2.861085 3.568694 4.865850 5.897353 34 H 4.335533 2.645418 1.922151 2.490587 3.086363 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121799 5.739949 5.873588 4.948499 5.670582 37 H 8.604423 6.557649 6.819672 6.309633 7.042761 38 H 10.074216 8.348358 8.558695 8.273511 8.858484 39 H 8.582878 7.287331 6.940334 7.071506 7.207839 40 H 6.806432 5.139044 4.622427 4.606704 4.783150 41 H 3.970072 3.816286 2.721734 3.860951 3.815909 42 H 5.524749 6.125768 5.433381 6.173121 6.063913 43 H 5.035319 5.072338 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043573 4.214329 2.777252 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452558 2.423086 25 C 4.156200 3.761361 2.484649 3.718515 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551300 12.920845 9.549411 30 C 5.867106 8.209154 7.960239 12.736002 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764080 32 H 6.734758 7.891977 7.003001 8.833025 7.088814 33 H 5.726392 7.627616 7.211637 11.268000 8.068060 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049925 9.628218 13.939479 10.620299 43 H 6.511048 8.766986 8.659816 13.627683 9.867905 44 H 3.387560 5.143028 5.010751 9.886217 6.130933 45 H 2.546516 3.913573 3.528528 8.130968 4.476562 46 H 2.764272 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481630 4.391711 9.422113 5.575193 48 H 3.434141 5.704548 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080055 9.037085 7.928968 6.716749 27 C 8.706960 9.616778 9.374744 8.153599 7.066751 28 C 10.089822 11.000328 10.734775 9.492227 8.429251 29 C 10.846848 11.857051 11.718214 10.530601 9.386335 30 C 10.325545 11.435321 11.459012 10.365921 9.133219 31 C 8.970779 10.103982 10.188217 9.146908 7.882887 32 H 7.861715 8.307929 8.037748 7.274533 6.769160 33 H 9.091126 10.051070 10.100855 9.189822 8.135184 34 H 5.119832 6.011390 5.855898 4.737725 3.548379 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929314 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056714 8.683342 7.410333 6.424786 42 H 11.924523 12.923861 12.756460 11.548448 10.425885 43 H 11.052982 12.215000 12.322073 11.275174 10.009874 44 H 7.096881 8.254973 8.566855 7.787637 6.550957 45 H 5.418808 6.521242 6.821031 6.100080 4.907606 46 H 6.437410 7.422767 7.300724 6.143311 4.914381 47 H 6.772019 7.925764 8.079172 7.113923 5.803923 48 H 7.827754 8.929297 8.928945 7.816100 6.534927 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242282 7.251115 33 H 3.123094 3.608467 4.018141 4.037118 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338202 9.148780 10.518091 11.161026 10.515380 38 H 10.058911 10.640926 12.026490 12.853670 12.385897 39 H 8.153790 8.194029 9.479206 10.610459 10.587419 40 H 5.895902 6.129882 7.470264 8.476685 8.315510 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320655 3.653166 4.737588 5.443671 5.226039 47 H 4.006114 4.725821 5.640500 5.962565 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956619 4.914223 0.000000 35 H 2.824333 7.117138 4.793906 3.491829 0.000000 36 H 7.844007 8.692575 8.555328 5.240099 5.202169 37 H 9.137885 8.320837 9.275974 5.648737 6.813215 38 H 11.038854 9.063696 10.896957 7.035378 8.940039 39 H 9.445029 7.327739 9.457036 5.023218 8.080631 40 H 7.124012 6.406614 7.537703 2.760443 5.623167 41 H 3.368442 5.282099 4.153947 3.166231 4.518355 42 H 3.389593 8.028345 4.804113 6.929047 6.056313 43 H 2.135144 8.044038 4.123775 6.554276 4.566896 44 H 2.794777 5.150979 2.700697 3.634142 2.571260 45 H 4.099360 4.583051 3.797437 2.546992 3.019468 46 H 4.247882 7.381621 6.215931 2.660787 3.061638 47 H 4.429021 8.571897 6.826814 3.898462 2.516650 48 H 3.068105 7.874336 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308841 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759023 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814407 10.102534 7.348744 5.443070 42 H 11.085499 12.244324 13.925674 11.587159 9.496202 43 H 9.711952 11.159211 13.134144 11.549257 9.234234 44 H 6.034594 7.108930 9.064600 8.301764 6.104150 45 H 4.819510 5.519792 7.341660 6.672056 4.591720 46 H 5.809217 6.874058 8.448860 6.369922 4.033753 47 H 5.372330 6.959523 8.856121 7.532504 5.145974 48 H 6.701107 8.107866 9.919502 8.081784 5.695872 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492216 6.400041 6.061608 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917826 4.818019 48 H 3.550422 5.136695 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152898375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3633 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2281 255. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000195 -0.000001001 -0.000000775 2 9 -0.000000024 -0.000000171 -0.000000081 3 9 0.000000951 0.000001356 0.000000528 4 8 0.000000308 0.000000238 0.000000105 5 7 -0.000000963 0.000000377 0.000000522 6 7 -0.000000466 0.000000352 0.000000753 7 7 -0.000000878 0.000000790 0.000001421 8 7 -0.000000028 -0.000000299 -0.000000441 9 7 -0.000000290 -0.000000161 -0.000000019 10 6 -0.000000659 0.000000686 0.000000894 11 6 -0.000000463 0.000000298 0.000000742 12 6 -0.000000450 -0.000000278 0.000000164 13 6 -0.000000056 0.000000315 0.000000034 14 6 0.000000296 -0.000000206 -0.000000372 15 6 0.000000787 -0.000000107 -0.000000526 16 6 0.000000289 -0.000000577 -0.000000457 17 6 -0.000000273 -0.000000978 -0.000000727 18 6 -0.000000085 -0.000000698 -0.000000471 19 6 -0.000000234 -0.000000271 -0.000000042 20 6 -0.000000125 -0.000000567 -0.000000320 21 6 -0.000000405 -0.000000834 -0.000000480 22 6 -0.000000258 -0.000000803 -0.000000364 23 6 -0.000000287 -0.000000321 -0.000000146 24 6 0.000000015 -0.000000094 -0.000000033 25 6 0.000000109 -0.000000205 -0.000000191 26 6 0.000000248 0.000000328 0.000000195 27 6 0.000000598 0.000000739 0.000000220 28 6 0.000000512 0.000001069 0.000000432 29 6 0.000000665 0.000000815 0.000000298 30 6 0.000000448 0.000000420 0.000000076 31 6 0.000000147 0.000000289 0.000000053 32 1 -0.000001003 0.000000804 0.000001252 33 1 -0.000000633 0.000000454 0.000000720 34 1 0.000000183 0.000000144 0.000000114 35 1 0.000000129 -0.000000405 -0.000000464 36 1 -0.000000325 -0.000001320 -0.000000821 37 1 -0.000000599 -0.000001085 -0.000000550 38 1 -0.000000621 -0.000000936 -0.000000390 39 1 0.000000214 0.000000196 0.000000038 40 1 0.000000255 0.000000035 -0.000000180 41 1 0.000000605 0.000000876 0.000000357 42 1 0.000000727 0.000001025 0.000000428 43 1 0.000000302 0.000000315 0.000000094 44 1 -0.000000518 -0.000000163 0.000000058 45 1 -0.000000570 -0.000000253 0.000000196 46 1 0.000000862 0.000000084 -0.000000492 47 1 0.000000852 -0.000000348 -0.000000837 48 1 0.000000905 0.000000079 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000049 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= -3.55D-11 DEPred=-1.55D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.83739390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 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D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000017 0.000004 NO Predicted change in Energy=-9.342806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367686 9.393046 -0.053800 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098572 10.919095 5.979707 7 7 0 2.727753 12.578492 4.577375 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215550 11.981487 10 6 0 3.039445 11.775698 5.626271 11 6 0 1.508603 12.177250 4.271049 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373148 10.060943 22 6 0 0.817159 5.799521 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268005 5.364662 9.017975 25 6 0 1.329343 5.937607 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984007 11.826396 6.150791 33 1 0 0.881826 12.566883 3.480843 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024520 6.785522 10.479747 38 1 0 0.627225 5.750538 11.978822 39 1 0 3.196428 4.971454 8.617811 40 1 0 1.520083 5.990586 7.108875 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602562 11.481862 0.373421 44 1 0 -0.937598 11.088651 4.821833 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464708 6.500486 3.634450 47 1 0 -2.240778 6.497986 3.633346 48 1 0 -1.355303 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431363 3.904226 5.598980 2.832831 0.000000 6 N 5.897994 5.201972 6.229322 3.087743 1.348211 7 N 7.617661 5.368579 5.632450 4.462123 2.190075 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030894 10.150121 10 C 7.183261 5.873625 6.196087 4.046335 2.079170 11 C 6.594928 4.059611 5.214799 3.773706 1.345978 12 C 4.082271 3.014364 5.819784 2.420189 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987028 5.904093 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716325 10.843325 6.088780 7.024702 22 C 6.071533 9.943518 11.643309 6.976335 7.934515 23 C 6.761467 10.213689 11.229753 6.781303 7.979720 24 C 6.292358 9.306081 9.926475 5.622815 7.116212 25 C 4.977433 7.985134 8.984962 4.484014 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961161 6.948731 6.857888 4.775335 3.121048 33 H 6.793467 3.460632 4.977422 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828123 37 H 4.422073 8.723768 11.369338 6.589992 7.276438 38 H 6.770050 10.806065 12.691771 7.998584 8.785118 39 H 7.118073 9.748722 9.769039 5.809881 7.443325 40 H 4.919144 7.364787 7.974903 3.631092 5.590394 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156933 2.309376 6.129582 3.357636 2.073868 45 H 3.483354 3.833424 6.766256 2.730059 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161664 47 H 3.466508 4.391131 6.573763 3.933046 5.952802 48 H 4.608318 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401535 0.000000 9 N 9.149611 11.217077 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902633 0.000000 11 C 2.202392 1.319530 5.646977 11.309426 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915865 3.170397 10.356444 6.767157 16 C 4.683770 6.410882 1.303407 8.889195 5.954828 17 C 5.986431 8.013302 2.305159 7.757095 7.302858 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212910 10.341305 6.483990 1.162038 9.051966 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496899 8.754498 3.730215 4.829993 7.667256 22 C 7.223553 9.472723 4.874597 3.508029 8.282049 23 C 7.153954 9.352115 5.086559 2.591445 8.114442 24 C 6.333364 8.483492 4.247803 3.510765 7.293843 25 C 5.497795 7.681081 2.867049 4.833027 6.595696 26 C 4.046126 4.374287 4.428893 11.355115 4.672011 27 C 4.424971 4.466752 5.189292 11.529598 4.794662 28 C 5.516535 5.054142 6.538651 12.845462 5.653718 29 C 6.208653 5.531388 7.209826 13.931132 6.336007 30 C 5.945524 5.452617 6.688143 13.797032 6.243176 31 C 4.932883 4.895908 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590239 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201824 4.964697 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853718 8.903581 3.348550 7.711437 8.154749 37 H 6.862251 9.081633 4.070839 5.633878 8.060638 38 H 8.054081 10.286622 5.833978 3.487586 9.081644 39 H 6.598432 8.626228 4.888260 3.493139 7.434493 40 H 5.089191 7.160130 2.518055 5.648465 6.162312 41 H 4.207377 4.510720 4.934046 10.724502 4.581886 42 H 7.157951 6.259522 8.283498 14.934050 7.164459 43 H 6.741331 6.134122 7.447120 14.706842 7.016196 44 H 3.253882 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182482 2.757608 9.222774 3.736343 46 H 5.620919 6.929867 2.987798 9.629765 6.638847 47 H 6.624317 7.908859 3.466987 10.530740 7.727014 48 H 6.082188 6.931859 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543793 1.564304 0.000000 15 C 5.877247 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347425 8.967277 8.931532 8.917521 9.256029 20 C 7.363531 5.360688 5.283152 4.931260 5.474572 21 C 8.356885 6.405038 6.528726 6.143629 6.764495 22 C 9.233415 7.485465 7.595816 7.341335 7.878814 23 C 9.229299 7.676556 7.630752 7.540171 7.927117 24 C 8.337947 6.830256 6.598510 6.595055 6.865481 25 C 7.362421 5.630382 5.342181 5.233174 5.556334 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620542 3.664088 28 C 4.368064 4.719046 3.806485 4.768240 4.659180 29 C 4.692151 5.078043 4.349579 5.121793 5.098811 30 C 4.377422 4.391277 3.848007 4.420006 4.640087 31 C 3.687255 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568700 4.865852 5.897360 34 H 4.335538 2.645418 1.922152 2.490589 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121788 5.739942 5.873585 4.948500 5.670586 37 H 8.604381 6.557617 6.819653 6.309627 7.042766 38 H 10.074186 8.348336 8.558682 8.273507 8.858487 39 H 8.582924 7.287358 6.940351 7.071510 7.207829 40 H 6.806482 5.139078 4.622449 4.606709 4.783138 41 H 3.970079 3.816286 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433380 6.173121 6.063914 43 H 5.035317 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908388 11.874840 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734759 7.891974 7.003003 8.833039 7.088819 33 H 5.726392 7.627606 7.211635 11.268007 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387558 5.143022 5.010749 9.886221 6.130932 45 H 2.546514 3.913565 3.528525 8.130972 4.476561 46 H 2.764270 4.797622 4.187032 8.566516 5.081473 47 H 2.690367 4.481637 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153609 7.066761 28 C 10.089813 11.000320 10.734776 9.492237 8.429261 29 C 10.846839 11.857043 11.718215 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188216 9.146916 7.882896 32 H 7.861694 8.307912 8.037760 7.274573 6.769198 33 H 9.091105 10.051054 10.100860 9.189848 8.135210 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683344 7.410344 6.424798 42 H 11.924514 12.923854 12.756461 11.548457 10.425894 43 H 11.052972 12.214991 12.322073 11.275182 10.009882 44 H 7.096865 8.254961 8.566857 7.787653 6.550974 45 H 5.418790 6.521229 6.821033 6.100098 4.907626 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772029 7.925771 8.079171 7.113914 5.803914 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471273 7.242275 7.251109 33 H 3.123103 3.608480 4.018153 4.037128 3.598054 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338183 9.148764 10.518074 11.161009 10.515361 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895921 6.129903 7.470283 8.476704 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692570 8.555316 5.240098 5.202169 37 H 9.137866 8.320794 9.275934 5.648721 6.813209 38 H 11.038840 9.063663 10.896928 7.035366 8.940035 39 H 9.445045 7.327803 9.457080 5.023234 8.080636 40 H 7.124030 6.406678 7.537750 2.760471 5.623173 41 H 3.368442 5.282094 4.153961 3.166232 4.518356 42 H 3.389593 8.028337 4.804122 6.929048 6.056312 43 H 2.135144 8.044033 4.123776 6.554277 4.566894 44 H 2.794773 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583055 3.797435 2.546995 3.019468 46 H 4.247885 7.381622 6.215941 2.660787 3.061639 47 H 4.429020 8.571898 6.826817 3.898464 2.516648 48 H 3.068106 7.874333 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348763 5.443093 42 H 11.085498 12.244307 13.925661 11.587176 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034587 7.108900 9.064580 8.301790 6.104181 45 H 4.819500 5.519757 7.341638 6.672085 4.591757 46 H 5.809219 6.874062 8.448862 6.369909 4.033735 47 H 5.372338 6.959539 8.856133 7.532490 5.145954 48 H 6.701111 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492222 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877866 5.989445 4.917824 4.818019 48 H 3.550420 5.136696 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152675865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1718 1449. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000073 -0.000001012 -0.000000752 2 9 -0.000000026 -0.000000149 -0.000000156 3 9 0.000000874 0.000001378 0.000000564 4 8 0.000000141 0.000000410 0.000000179 5 7 -0.000000166 0.000000064 0.000000576 6 7 -0.000000923 0.000000440 0.000000769 7 7 -0.000000725 0.000000655 0.000000788 8 7 0.000000120 -0.000000396 -0.000000298 9 7 -0.000000222 -0.000000202 0.000000064 10 6 -0.000001025 0.000000526 0.000001239 11 6 -0.000000933 0.000000710 0.000000962 12 6 -0.000000333 0.000000111 0.000000244 13 6 0.000000216 -0.000000039 0.000000023 14 6 0.000000236 -0.000000273 -0.000000366 15 6 0.000000735 -0.000000105 -0.000000597 16 6 -0.000000013 -0.000000454 -0.000000449 17 6 -0.000000194 -0.000001061 -0.000000676 18 6 -0.000000105 -0.000000621 -0.000000525 19 6 -0.000000429 -0.000000150 -0.000000253 20 6 -0.000000154 -0.000000555 -0.000000396 21 6 -0.000000386 -0.000000854 -0.000000334 22 6 -0.000000441 -0.000000751 -0.000000347 23 6 -0.000000096 -0.000000415 -0.000000133 24 6 0.000000073 -0.000000082 -0.000000018 25 6 0.000000128 -0.000000194 -0.000000210 26 6 0.000000313 0.000000388 0.000000061 27 6 0.000000447 0.000000771 0.000000360 28 6 0.000000809 0.000000923 0.000000352 29 6 0.000000558 0.000000873 0.000000316 30 6 0.000000300 0.000000479 0.000000186 31 6 0.000000277 0.000000157 0.000000039 32 1 -0.000000905 0.000000784 0.000001266 33 1 -0.000000565 0.000000449 0.000000756 34 1 0.000000140 0.000000197 -0.000000032 35 1 0.000000188 -0.000000442 -0.000000432 36 1 -0.000000375 -0.000001300 -0.000000862 37 1 -0.000000599 -0.000001151 -0.000000554 38 1 -0.000000668 -0.000000960 -0.000000405 39 1 0.000000218 0.000000241 0.000000009 40 1 0.000000309 0.000000040 -0.000000143 41 1 0.000000551 0.000000886 0.000000354 42 1 0.000000745 0.000001047 0.000000347 43 1 0.000000305 0.000000330 0.000000054 44 1 -0.000000476 -0.000000257 0.000000211 45 1 -0.000000493 -0.000000238 0.000000061 46 1 0.000000870 0.000000098 -0.000000474 47 1 0.000000886 -0.000000348 -0.000000848 48 1 0.000000887 0.000000050 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000552 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 0.000000050 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= 1.46D-11 DEPred=-9.34D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.21411404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.279404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973203 6.686266 2 9 0 -2.017047 10.803563 2.800268 3 9 0 2.367680 9.393037 -0.053803 4 8 0 1.083263 8.432203 4.456984 5 7 0 1.115176 11.191252 5.098502 6 7 0 2.098573 10.919093 5.979712 7 7 0 2.727769 12.578475 4.577368 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758852 4.215561 11.981488 10 6 0 3.039452 11.775688 5.626272 11 6 0 1.508616 12.177241 4.271044 12 6 0 -0.112510 10.433355 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335519 4.372093 15 6 0 -1.353006 7.109454 3.452109 16 6 0 -1.469538 7.890086 5.802524 17 6 0 -2.182038 7.279763 8.045877 18 6 0 -0.861748 7.036277 7.768037 19 6 0 2.977923 4.697884 11.268854 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112228 6.373122 10.060940 22 6 0 0.817147 5.799497 10.912011 23 6 0 2.015261 5.289625 10.393450 24 6 0 2.268019 5.364695 9.017979 25 6 0 1.329356 5.937638 8.174894 26 6 0 0.057228 9.651101 2.724518 27 6 0 1.174571 9.305662 1.964305 28 6 0 1.282518 9.740928 0.652590 29 6 0 0.310021 10.521386 0.047564 30 6 0 -0.809292 10.873660 0.794003 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984013 11.826383 6.150794 33 1 0 0.881844 12.566872 3.480834 34 1 0 0.929521 8.011449 5.323502 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732094 7.071778 8.952308 37 1 0 -1.024545 6.785472 10.479743 38 1 0 0.627202 5.750492 11.978816 39 1 0 3.196453 4.971510 8.617818 40 1 0 1.520107 5.990637 7.108883 41 1 0 1.954787 8.699933 2.408054 42 1 0 0.430101 10.843365 -0.980665 43 1 0 -1.602561 11.481864 0.373420 44 1 0 -0.937594 11.088656 4.821836 45 1 0 -0.264822 10.108361 6.138165 46 1 0 -0.464715 6.500490 3.634449 47 1 0 -2.240785 6.497991 3.633350 48 1 0 -1.355314 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904229 5.598981 2.832828 0.000000 6 N 5.897998 5.201975 6.229332 3.087747 1.348211 7 N 7.617669 5.368582 5.632444 4.462114 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359408 9 N 9.344968 12.690846 13.175349 9.030892 10.150113 10 C 7.183266 5.873628 6.196092 4.046332 2.079169 11 C 6.594937 4.059615 5.214794 3.773700 1.345978 12 C 4.082279 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875586 2.435920 3.841394 15 C 3.714100 3.809500 5.599077 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251364 17 C 1.713962 6.321456 9.527364 4.987030 5.904099 18 C 2.541439 6.340811 8.784344 4.085921 5.319630 19 C 8.185959 11.573504 12.272710 7.996027 9.149148 20 C 3.980823 7.627110 9.487869 4.765583 6.028470 21 C 4.697830 8.716336 10.843332 6.088788 7.024720 22 C 6.071532 9.943527 11.643314 6.976342 7.934528 23 C 6.761467 10.213689 11.229750 6.781302 7.979714 24 C 6.292359 9.306074 9.926465 5.622805 7.116187 25 C 4.977435 7.985127 8.984951 4.484003 6.091841 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961164 6.948735 6.857895 4.775333 3.121048 33 H 6.793478 3.460635 4.977409 4.253108 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051087 6.828131 37 H 4.422071 8.723787 11.369352 6.590008 7.276473 38 H 6.770048 10.806078 12.691781 7.998595 8.785142 39 H 7.118075 9.748709 9.769021 5.809863 7.443285 40 H 4.919147 7.364773 7.974884 3.631067 5.590349 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349195 2.553719 4.506499 5.761040 5.458658 44 H 4.156942 2.309380 6.129585 3.357636 2.073869 45 H 3.483363 3.833426 6.766256 2.730057 2.039104 46 H 4.209353 4.649949 5.476540 2.608508 5.161662 47 H 3.466500 4.391132 6.573762 3.933046 5.952802 48 H 4.608313 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401529 0.000000 9 N 9.149600 11.217061 7.629068 0.000000 10 C 1.320578 1.357135 5.698272 9.902616 0.000000 11 C 2.202393 1.319529 5.646973 11.309415 2.083590 12 C 2.426118 3.598539 3.370293 10.045088 3.464985 13 C 3.299057 4.401201 2.971500 10.015627 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170399 10.356448 6.767156 16 C 4.683769 6.410880 1.303407 8.889195 5.954826 17 C 5.986434 8.013308 2.305159 7.757096 7.302861 18 C 5.199795 7.333550 1.377326 6.859996 6.501425 19 C 8.212900 10.341290 6.483990 1.162038 9.051951 20 C 5.586508 7.825182 2.460863 5.391117 6.800048 21 C 6.496916 8.754516 3.730218 4.829992 7.667273 22 C 7.223565 9.472736 4.874598 3.508028 8.282061 23 C 7.153946 9.352103 5.086559 2.591445 8.114430 24 C 6.333334 8.483456 4.247801 3.510765 7.293806 25 C 5.497765 7.681046 2.867046 4.833027 6.595660 26 C 4.046132 4.374284 4.428893 11.355114 4.672013 27 C 4.424979 4.466747 5.189292 11.529596 4.794665 28 C 5.516544 5.054138 6.538650 12.845460 5.653723 29 C 6.208661 5.531387 7.209826 13.931130 6.336012 30 C 5.945530 5.452618 6.688143 13.797030 6.243181 31 C 4.932888 4.895909 5.361837 12.574544 5.461995 32 H 2.099364 2.149293 6.311782 9.590219 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201826 4.964689 1.937980 8.169617 4.325849 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853721 8.903590 3.348550 7.711438 8.154754 37 H 6.862286 9.081673 4.070844 5.633876 8.060676 38 H 8.054106 10.286650 5.833981 3.487585 9.081671 39 H 6.598385 8.626170 4.888257 3.493139 7.434435 40 H 5.089139 7.160072 2.518051 5.648465 6.162253 41 H 4.207386 4.510711 4.934044 10.724499 4.581888 42 H 7.157959 6.259522 8.283498 14.934047 7.164465 43 H 6.741337 6.134126 7.447121 14.706840 7.016201 44 H 3.253880 3.964115 4.089457 10.979829 4.115340 45 H 2.503603 4.182481 2.757606 9.222769 3.736340 46 H 5.620921 6.929859 2.987802 9.629770 6.638844 47 H 6.624318 7.908855 3.466989 10.530742 7.727013 48 H 6.082193 6.931856 4.177763 11.319923 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519974 1.503001 2.479399 17 C 7.201082 4.781602 4.814267 3.912139 4.671082 18 C 6.654104 4.379655 4.269155 3.668532 4.344413 19 C 10.347415 8.967273 8.931530 8.917521 9.256032 20 C 7.363529 5.360689 5.283152 4.931261 5.474573 21 C 8.356904 6.405054 6.528735 6.143632 6.764493 22 C 9.233429 7.485477 7.595824 7.341338 7.878813 23 C 9.229291 7.676553 7.630751 7.540171 7.927120 24 C 8.337918 6.830240 6.598500 6.595054 6.865488 25 C 7.362393 5.630365 5.342171 5.233172 5.556341 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377423 4.391279 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212203 6.617679 7.616830 33 H 1.081243 2.861085 3.568695 4.865851 5.897354 34 H 4.335533 2.645418 1.922151 2.490587 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121798 5.739950 5.873588 4.948500 5.670582 37 H 8.604419 6.557646 6.819670 6.309633 7.042762 38 H 10.074212 8.348356 8.558694 8.273511 8.858484 39 H 8.582878 7.287332 6.940334 7.071507 7.207839 40 H 6.806433 5.139045 4.622428 4.606705 4.783150 41 H 3.970072 3.816286 2.721735 3.860951 3.815909 42 H 5.524750 6.125768 5.433381 6.173121 6.063913 43 H 5.035320 5.072338 4.697070 5.094413 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156201 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299053 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551300 12.920844 9.549411 30 C 5.867106 8.209154 7.960239 12.736001 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764080 32 H 6.734757 7.891976 7.002999 8.833021 7.088812 33 H 5.726393 7.627615 7.211637 11.267998 8.068059 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740039 2.728142 4.582627 2.161683 38 H 6.864456 5.069369 4.647675 2.671689 3.407079 39 H 6.181864 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030593 2.683482 4.593669 2.150349 41 H 4.889200 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628218 13.939478 10.620298 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387560 5.143029 5.010751 9.886217 6.130933 45 H 2.546516 3.913573 3.528528 8.130967 4.476561 46 H 2.764271 4.797620 4.187033 8.566521 5.081476 47 H 2.690366 4.481630 4.391711 9.422113 5.575194 48 H 3.434141 5.704548 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037084 7.928968 6.716750 27 C 8.706960 9.616777 9.374743 8.153599 7.066751 28 C 10.089821 11.000327 10.734775 9.492227 8.429251 29 C 10.846847 11.857050 11.718214 10.530601 9.386335 30 C 10.325545 11.435320 11.459012 10.365922 9.133219 31 C 8.970778 10.103981 10.188216 9.146908 7.882887 32 H 7.861711 8.307924 8.037744 7.274531 6.769159 33 H 9.091123 10.051068 10.100853 9.189822 8.135184 34 H 5.119831 6.011389 5.855897 4.737725 3.548380 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056713 8.683341 7.410333 6.424787 42 H 11.924522 12.923860 12.756460 11.548448 10.425885 43 H 11.052981 12.214999 12.322073 11.275175 10.009875 44 H 7.096880 8.254972 8.566855 7.787638 6.550958 45 H 5.418807 6.521241 6.821030 6.100081 4.907607 46 H 6.437411 7.422768 7.300725 6.143311 4.914381 47 H 6.772020 7.925765 8.079173 7.113924 5.803924 48 H 7.827754 8.929297 8.928945 7.816100 6.534927 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636816 6.471279 7.242282 7.251115 33 H 3.123095 3.608468 4.018142 4.037120 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338200 9.148779 10.518089 11.161025 10.515378 38 H 10.058909 10.640925 12.026488 12.853669 12.385896 39 H 8.153790 8.194030 9.479207 10.610460 10.587420 40 H 5.895903 6.129883 7.470264 8.476686 8.315511 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320655 3.653167 4.737588 5.443671 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956618 4.914223 0.000000 35 H 2.824333 7.117138 4.793907 3.491829 0.000000 36 H 7.844008 8.692574 8.555328 5.240099 5.202169 37 H 9.137884 8.320832 9.275971 5.648735 6.813215 38 H 11.038853 9.063690 10.896953 7.035377 8.940039 39 H 9.445030 7.327738 9.457037 5.023219 8.080631 40 H 7.124013 6.406614 7.537705 2.760445 5.623168 41 H 3.368442 5.282098 4.153948 3.166231 4.518355 42 H 3.389593 8.028345 4.804115 6.929047 6.056313 43 H 2.135144 8.044039 4.123776 6.554277 4.566896 44 H 2.794776 5.150979 2.700697 3.634142 2.571260 45 H 4.099360 4.583051 3.797437 2.546993 3.019468 46 H 4.247882 7.381620 6.215932 2.660788 3.061638 47 H 4.429021 8.571896 6.826814 3.898463 2.516650 48 H 3.068105 7.874335 5.718265 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957221 4.301647 0.000000 40 H 4.759022 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814405 10.102533 7.348744 5.443071 42 H 11.085499 12.244323 13.925672 11.587159 9.496203 43 H 9.711953 11.159210 13.134142 11.549258 9.234235 44 H 6.034595 7.108929 9.064599 8.301765 6.104152 45 H 4.819509 5.519789 7.341658 6.672057 4.591723 46 H 5.809217 6.874058 8.448861 6.369922 4.033752 47 H 5.372330 6.959524 8.856122 7.532505 5.145973 48 H 6.701107 8.107866 9.919502 8.081785 5.695872 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492217 6.400042 6.061608 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917826 4.818019 48 H 3.550422 5.136695 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153470604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2249 199. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000150 -0.000001002 -0.000000756 2 9 -0.000000019 -0.000000177 -0.000000081 3 9 0.000000944 0.000001358 0.000000530 4 8 0.000000302 0.000000268 0.000000113 5 7 -0.000001039 0.000000492 0.000000658 6 7 -0.000000465 0.000000220 0.000000595 7 7 -0.000000938 0.000000883 0.000001517 8 7 0.000000018 -0.000000323 -0.000000413 9 7 -0.000000286 -0.000000175 -0.000000009 10 6 -0.000000630 0.000000753 0.000000903 11 6 -0.000000359 0.000000114 0.000000600 12 6 -0.000000463 -0.000000180 0.000000202 13 6 -0.000000006 0.000000249 0.000000019 14 6 0.000000298 -0.000000205 -0.000000378 15 6 0.000000781 -0.000000095 -0.000000536 16 6 0.000000201 -0.000000551 -0.000000482 17 6 -0.000000262 -0.000000996 -0.000000728 18 6 -0.000000112 -0.000000690 -0.000000429 19 6 -0.000000131 -0.000000313 0.000000042 20 6 -0.000000130 -0.000000565 -0.000000329 21 6 -0.000000438 -0.000000808 -0.000000496 22 6 -0.000000397 -0.000000746 -0.000000330 23 6 -0.000000254 -0.000000348 -0.000000145 24 6 0.000000036 -0.000000083 -0.000000148 25 6 0.000000071 -0.000000182 -0.000000220 26 6 0.000000248 0.000000348 0.000000161 27 6 0.000000562 0.000000749 0.000000248 28 6 0.000000559 0.000001044 0.000000432 29 6 0.000000654 0.000000824 0.000000291 30 6 0.000000420 0.000000427 0.000000106 31 6 0.000000175 0.000000262 0.000000066 32 1 -0.000001003 0.000000806 0.000001257 33 1 -0.000000619 0.000000439 0.000000734 34 1 0.000000178 0.000000148 0.000000097 35 1 0.000000132 -0.000000399 -0.000000466 36 1 -0.000000320 -0.000001314 -0.000000847 37 1 -0.000000585 -0.000001099 -0.000000555 38 1 -0.000000626 -0.000000943 -0.000000359 39 1 0.000000240 0.000000186 0.000000029 40 1 0.000000264 0.000000033 -0.000000173 41 1 0.000000599 0.000000878 0.000000354 42 1 0.000000731 0.000001028 0.000000413 43 1 0.000000301 0.000000317 0.000000087 44 1 -0.000000534 -0.000000177 0.000000074 45 1 -0.000000575 -0.000000268 0.000000191 46 1 0.000000867 0.000000084 -0.000000488 47 1 0.000000857 -0.000000347 -0.000000836 48 1 0.000000903 0.000000075 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000552 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 0.000000050 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= -2.73D-11 DEPred=-9.28D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.01915474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 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-0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-9.875624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367686 9.393045 -0.053800 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098573 10.919094 5.979706 7 7 0 2.727754 12.578491 4.577375 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215551 11.981487 10 6 0 3.039446 11.775697 5.626271 11 6 0 1.508604 12.177249 4.271048 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112216 6.373145 10.060942 22 6 0 0.817158 5.799518 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268006 5.364665 9.017975 25 6 0 1.329345 5.937610 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282521 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984007 11.826396 6.150792 33 1 0 0.881828 12.566882 3.480842 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964076 4.134458 36 1 0 -2.732090 7.071784 8.952309 37 1 0 -1.024522 6.785517 10.479747 38 1 0 0.627222 5.750533 11.978821 39 1 0 3.196430 4.971460 8.617812 40 1 0 1.520086 5.990591 7.108876 41 1 0 1.954792 8.699938 2.408055 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602562 11.481862 0.373421 44 1 0 -0.937597 11.088652 4.821833 45 1 0 -0.264826 10.108360 6.138165 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240779 6.497986 3.633346 48 1 0 -1.355304 7.415910 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431364 3.904226 5.598979 2.832830 0.000000 6 N 5.897995 5.201972 6.229321 3.087743 1.348211 7 N 7.617662 5.368579 5.632450 4.462123 2.190075 8 N 2.554128 5.259444 7.415673 2.773446 4.359411 9 N 9.344968 12.690846 13.175352 9.030893 10.150120 10 C 7.183262 5.873625 6.196088 4.046335 2.079170 11 C 6.594929 4.059611 5.214798 3.773705 1.345978 12 C 4.082272 3.014364 5.819784 2.420189 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904094 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716326 10.843326 6.088781 7.024704 22 C 6.071533 9.943519 11.643309 6.976336 7.934517 23 C 6.761467 10.213688 11.229753 6.781303 7.979720 24 C 6.292358 9.306080 9.926474 5.622814 7.116210 25 C 4.977434 7.985133 8.984961 4.484013 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681009 3.695383 32 H 7.961162 6.948731 6.857890 4.775335 3.121048 33 H 6.793468 3.460632 4.977419 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422073 8.723770 11.369340 6.589994 7.276442 38 H 6.770049 10.806066 12.691772 7.998585 8.785120 39 H 7.118074 9.748720 9.769037 5.809879 7.443321 40 H 4.919145 7.364785 7.974901 3.631089 5.590390 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156934 2.309376 6.129582 3.357636 2.073868 45 H 3.483355 3.833424 6.766256 2.730059 2.039105 46 H 4.209356 4.649951 5.476545 2.608508 5.161663 47 H 3.466507 4.391130 6.573763 3.933046 5.952801 48 H 4.608317 3.474440 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401535 0.000000 9 N 9.149610 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902632 0.000000 11 C 2.202392 1.319530 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464987 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170397 10.356444 6.767158 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986432 8.013303 2.305159 7.757095 7.302859 18 C 5.199796 7.333552 1.377326 6.859996 6.501428 19 C 8.212909 10.341304 6.483990 1.162038 9.051965 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496901 8.754500 3.730216 4.829993 7.667258 22 C 7.223554 9.472725 4.874597 3.508029 8.282050 23 C 7.153954 9.352114 5.086559 2.591445 8.114441 24 C 6.333361 8.483489 4.247803 3.510765 7.293840 25 C 5.497792 7.681079 2.867048 4.833027 6.595693 26 C 4.046126 4.374287 4.428893 11.355115 4.672011 27 C 4.424970 4.466753 5.189292 11.529598 4.794663 28 C 5.516535 5.054143 6.538651 12.845462 5.653719 29 C 6.208653 5.531389 7.209826 13.931132 6.336007 30 C 5.945523 5.452618 6.688142 13.797032 6.243177 31 C 4.932883 4.895909 5.361836 12.574545 5.461992 32 H 2.099364 2.149293 6.311789 9.590238 1.081614 33 H 3.231098 2.147082 6.148220 12.258994 3.143907 34 H 3.201824 4.964697 1.937982 8.169618 4.325853 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903582 3.348550 7.711437 8.154750 37 H 6.862255 9.081637 4.070840 5.633878 8.060643 38 H 8.054084 10.286625 5.833978 3.487586 9.081647 39 H 6.598427 8.626223 4.888259 3.493139 7.434488 40 H 5.089185 7.160125 2.518054 5.648465 6.162306 41 H 4.207376 4.510720 4.934046 10.724501 4.581887 42 H 7.157951 6.259523 8.283498 14.934049 7.164460 43 H 6.741331 6.134123 7.447120 14.706841 7.016196 44 H 3.253882 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182481 2.757608 9.222774 3.736343 46 H 5.620918 6.929868 2.987798 9.629765 6.638847 47 H 6.624316 7.908859 3.466987 10.530740 7.727015 48 H 6.082188 6.931860 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543793 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781596 4.814265 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347424 8.967276 8.931532 8.917520 9.256029 20 C 7.363531 5.360688 5.283152 4.931260 5.474572 21 C 8.356887 6.405040 6.528727 6.143630 6.764495 22 C 9.233417 7.485466 7.595817 7.341335 7.878814 23 C 9.229298 7.676556 7.630752 7.540171 7.927117 24 C 8.337944 6.830254 6.598509 6.595055 6.865482 25 C 7.362419 5.630380 5.342180 5.233174 5.556335 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698462 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719046 3.806485 4.768240 4.659180 29 C 4.692150 5.078043 4.349578 5.121793 5.098811 30 C 4.377422 4.391277 3.848007 4.420005 4.640087 31 C 3.687254 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335538 2.645418 1.922152 2.490589 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121790 5.739943 5.873586 4.948500 5.670585 37 H 8.604385 6.557620 6.819655 6.309628 7.042766 38 H 10.074189 8.348338 8.558683 8.273508 8.858487 39 H 8.582920 7.287356 6.940349 7.071510 7.207830 40 H 6.806477 5.139075 4.622447 4.606708 4.783139 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433380 6.173121 6.063914 43 H 5.035317 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908388 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549411 30 C 5.867104 8.209151 7.960238 12.736002 9.093680 31 C 4.524967 6.847027 6.606918 11.493037 7.764079 32 H 6.734760 7.891975 7.003003 8.833038 7.088819 33 H 5.726392 7.627607 7.211635 11.268006 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775243 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387559 5.143023 5.010749 9.886220 6.130932 45 H 2.546514 3.913566 3.528525 8.130971 4.476561 46 H 2.764270 4.797622 4.187032 8.566516 5.081474 47 H 2.690367 4.481636 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928976 6.716758 27 C 8.706953 9.616771 9.374745 8.153608 7.066760 28 C 10.089814 11.000321 10.734776 9.492236 8.429260 29 C 10.846839 11.857044 11.718215 10.530610 9.386343 30 C 10.325536 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188216 9.146915 7.882895 32 H 7.861696 8.307914 8.037759 7.274570 6.769195 33 H 9.091107 10.051055 10.100860 9.189845 8.135207 34 H 5.119824 6.011383 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541773 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425894 43 H 11.052972 12.214992 12.322073 11.275181 10.009881 44 H 7.096867 8.254962 8.566857 7.787652 6.550973 45 H 5.418792 6.521230 6.821033 6.100097 4.907625 46 H 6.437412 7.422767 7.300720 6.143302 4.914372 47 H 6.772028 7.925771 8.079171 7.113915 5.803915 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242276 7.251110 33 H 3.123102 3.608478 4.018152 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295106 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148765 10.518076 11.161010 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385885 39 H 8.153804 8.194045 9.479222 10.610475 10.587433 40 H 5.895919 6.129901 7.470281 8.476702 8.315525 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443675 5.226042 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692571 8.555318 5.240098 5.202169 37 H 9.137868 8.320798 9.275938 5.648722 6.813209 38 H 11.038841 9.063666 10.896930 7.035367 8.940036 39 H 9.445043 7.327797 9.457076 5.023232 8.080635 40 H 7.124028 6.406672 7.537745 2.760468 5.623172 41 H 3.368442 5.282095 4.153959 3.166232 4.518356 42 H 3.389593 8.028338 4.804121 6.929048 6.056312 43 H 2.135144 8.044033 4.123776 6.554277 4.566894 44 H 2.794773 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583055 3.797435 2.546995 3.019468 46 H 4.247885 7.381623 6.215940 2.660788 3.061639 47 H 4.429020 8.571898 6.826817 3.898464 2.516648 48 H 3.068106 7.874333 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814393 10.102524 7.348761 5.443091 42 H 11.085498 12.244309 13.925662 11.587174 9.496218 43 H 9.711949 11.159194 13.134131 11.549270 9.234248 44 H 6.034589 7.108903 9.064582 8.301787 6.104178 45 H 4.819502 5.519761 7.341640 6.672082 4.591754 46 H 5.809219 6.874061 8.448862 6.369910 4.033737 47 H 5.372337 6.959537 8.856132 7.532491 5.145955 48 H 6.701111 8.107868 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877866 5.989445 4.917824 4.818019 48 H 3.550421 5.136696 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152975214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000097 -0.000001012 -0.000000764 2 9 -0.000000038 -0.000000138 -0.000000153 3 9 0.000000860 0.000001383 0.000000577 4 8 0.000000139 0.000000404 0.000000162 5 7 -0.000000070 -0.000000109 0.000000386 6 7 -0.000000952 0.000000561 0.000001007 7 7 -0.000000677 0.000000456 0.000000654 8 7 0.000000122 -0.000000407 -0.000000260 9 7 -0.000000257 -0.000000169 0.000000027 10 6 -0.000001054 0.000000544 0.000001182 11 6 -0.000001001 0.000001034 0.000001155 12 6 -0.000000326 0.000000032 0.000000198 13 6 0.000000188 -0.000000055 0.000000046 14 6 0.000000244 -0.000000280 -0.000000365 15 6 0.000000732 -0.000000109 -0.000000596 16 6 -0.000000005 -0.000000447 -0.000000444 17 6 -0.000000162 -0.000001055 -0.000000686 18 6 -0.000000087 -0.000000636 -0.000000533 19 6 -0.000000180 -0.000000325 -0.000000017 20 6 -0.000000164 -0.000000548 -0.000000407 21 6 -0.000000393 -0.000000845 -0.000000404 22 6 -0.000000590 -0.000000677 -0.000000297 23 6 -0.000000194 -0.000000347 -0.000000224 24 6 0.000000082 -0.000000067 -0.000000195 25 6 0.000000071 -0.000000165 -0.000000203 26 6 0.000000307 0.000000376 0.000000095 27 6 0.000000495 0.000000761 0.000000317 28 6 0.000000787 0.000000943 0.000000326 29 6 0.000000561 0.000000866 0.000000336 30 6 0.000000333 0.000000475 0.000000148 31 6 0.000000235 0.000000184 0.000000009 32 1 -0.000000915 0.000000768 0.000001260 33 1 -0.000000576 0.000000455 0.000000760 34 1 0.000000130 0.000000194 -0.000000015 35 1 0.000000188 -0.000000442 -0.000000430 36 1 -0.000000379 -0.000001298 -0.000000857 37 1 -0.000000590 -0.000001153 -0.000000541 38 1 -0.000000648 -0.000000970 -0.000000361 39 1 0.000000259 0.000000216 0.000000019 40 1 0.000000317 0.000000030 -0.000000135 41 1 0.000000559 0.000000879 0.000000362 42 1 0.000000741 0.000001042 0.000000364 43 1 0.000000308 0.000000326 0.000000059 44 1 -0.000000467 -0.000000243 0.000000207 45 1 -0.000000481 -0.000000233 0.000000075 46 1 0.000000875 0.000000094 -0.000000472 47 1 0.000000883 -0.000000350 -0.000000849 48 1 0.000000887 0.000000054 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000057 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.68D-11 DEPred=-9.88D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.53048749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11784 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00507 0.00000 0.00000 0.00001 0.00001 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00001 0.00001 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 -0.00001 -0.00001 -1.58241 D15 2.55480 -0.00000 0.00000 -0.00001 -0.00001 2.55479 D16 0.51290 -0.00000 0.00000 -0.00001 -0.00001 0.51288 D17 1.51314 0.00000 0.00000 -0.00000 -0.00000 1.51314 D18 -0.63284 0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13307 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00001 -0.00001 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 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0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.280690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686266 2 9 0 -2.017047 10.803563 2.800268 3 9 0 2.367681 9.393038 -0.053802 4 8 0 1.083263 8.432203 4.456984 5 7 0 1.115175 11.191253 5.098502 6 7 0 2.098572 10.919094 5.979713 7 7 0 2.727768 12.578475 4.577367 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758852 4.215561 11.981488 10 6 0 3.039452 11.775688 5.626271 11 6 0 1.508614 12.177243 4.271045 12 6 0 -0.112511 10.433355 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353005 7.109454 3.452108 16 6 0 -1.469538 7.890085 5.802524 17 6 0 -2.182037 7.279763 8.045877 18 6 0 -0.861748 7.036277 7.768036 19 6 0 2.977923 4.697883 11.268854 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112227 6.373124 10.060940 22 6 0 0.817148 5.799499 10.912012 23 6 0 2.015260 5.289624 10.393451 24 6 0 2.268018 5.364692 9.017979 25 6 0 1.329355 5.937635 8.174894 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174571 9.305663 1.964305 28 6 0 1.282518 9.740929 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873660 0.794003 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984013 11.826383 6.150792 33 1 0 0.881841 12.566874 3.480836 34 1 0 0.929521 8.011449 5.323502 35 1 0 -2.212380 8.964081 4.134461 36 1 0 -2.732094 7.071778 8.952308 37 1 0 -1.024543 6.785476 10.479743 38 1 0 0.627204 5.750496 11.978817 39 1 0 3.196451 4.971506 8.617818 40 1 0 1.520105 5.990633 7.108882 41 1 0 1.954787 8.699933 2.408054 42 1 0 0.430102 10.843366 -0.980665 43 1 0 -1.602561 11.481864 0.373420 44 1 0 -0.937594 11.088655 4.821836 45 1 0 -0.264822 10.108361 6.138165 46 1 0 -0.464715 6.500490 3.634449 47 1 0 -2.240785 6.497990 3.633350 48 1 0 -1.355314 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431371 3.904229 5.598981 2.832829 0.000000 6 N 5.897998 5.201975 6.229332 3.087747 1.348211 7 N 7.617669 5.368582 5.632442 4.462114 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359408 9 N 9.344969 12.690847 13.175350 9.030892 10.150113 10 C 7.183266 5.873628 6.196090 4.046331 2.079169 11 C 6.594937 4.059615 5.214796 3.773701 1.345978 12 C 4.082279 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714100 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251364 17 C 1.713962 6.321456 9.527365 4.987030 5.904099 18 C 2.541439 6.340812 8.784344 4.085921 5.319630 19 C 8.185960 11.573505 12.272711 7.996028 9.149149 20 C 3.980823 7.627111 9.487870 4.765583 6.028470 21 C 4.697830 8.716335 10.843332 6.088788 7.024719 22 C 6.071532 9.943526 11.643314 6.976341 7.934527 23 C 6.761468 10.213690 11.229751 6.781302 7.979715 24 C 6.292359 9.306075 9.926466 5.622806 7.116189 25 C 4.977435 7.985128 8.984953 4.484004 6.091843 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725796 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961164 6.948734 6.857892 4.775332 3.121048 33 H 6.793477 3.460635 4.977411 4.253110 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280772 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828130 37 H 4.422071 8.723785 11.369351 6.590007 7.276470 38 H 6.770048 10.806078 12.691781 7.998595 8.785140 39 H 7.118075 9.748710 9.769023 5.809865 7.443289 40 H 4.919147 7.364774 7.974885 3.631069 5.590353 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127529 43 H 7.349195 2.553719 4.506499 5.761040 5.458658 44 H 4.156941 2.309380 6.129585 3.357636 2.073869 45 H 3.483363 3.833427 6.766256 2.730057 2.039104 46 H 4.209353 4.649950 5.476540 2.608508 5.161662 47 H 3.466501 4.391132 6.573762 3.933046 5.952802 48 H 4.608313 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401529 0.000000 9 N 9.149601 11.217062 7.629068 0.000000 10 C 1.320578 1.357135 5.698273 9.902618 0.000000 11 C 2.202393 1.319529 5.646974 11.309416 2.083590 12 C 2.426118 3.598539 3.370292 10.045088 3.464985 13 C 3.299058 4.401200 2.971500 10.015627 4.285086 14 C 4.598567 5.887864 2.477497 10.048368 5.715635 15 C 5.728484 6.915859 3.170399 10.356448 6.767156 16 C 4.683770 6.410880 1.303407 8.889195 5.954826 17 C 5.986434 8.013308 2.305159 7.757096 7.302861 18 C 5.199795 7.333550 1.377326 6.859997 6.501425 19 C 8.212901 10.341291 6.483990 1.162038 9.051952 20 C 5.586509 7.825182 2.460863 5.391117 6.800048 21 C 6.496914 8.754515 3.730218 4.829993 7.667272 22 C 7.223564 9.472735 4.874598 3.508028 8.282060 23 C 7.153947 9.352104 5.086559 2.591445 8.114431 24 C 6.333337 8.483458 4.247802 3.510766 7.293809 25 C 5.497768 7.681049 2.867046 4.833027 6.595663 26 C 4.046132 4.374283 4.428893 11.355114 4.672012 27 C 4.424979 4.466745 5.189292 11.529597 4.794664 28 C 5.516544 5.054136 6.538650 12.845461 5.653722 29 C 6.208661 5.531385 7.209826 13.931131 6.336011 30 C 5.945530 5.452617 6.688143 13.797031 6.243180 31 C 4.932888 4.895908 5.361837 12.574544 5.461994 32 H 2.099364 2.149293 6.311782 9.590220 1.081614 33 H 3.231099 2.147082 6.148217 12.258985 3.143907 34 H 3.201827 4.964689 1.937980 8.169618 4.325849 35 H 5.080486 6.137188 3.321330 10.944400 6.141039 36 H 6.853721 8.903590 3.348550 7.711438 8.154754 37 H 6.862282 9.081670 4.070843 5.633877 8.060673 38 H 8.054103 10.286648 5.833980 3.487585 9.081669 39 H 6.598390 8.626175 4.888257 3.493140 7.434440 40 H 5.089144 7.160076 2.518051 5.648465 6.162257 41 H 4.207386 4.510710 4.934044 10.724499 4.581887 42 H 7.157959 6.259520 8.283498 14.934048 7.164463 43 H 6.741337 6.134124 7.447121 14.706841 7.016200 44 H 3.253880 3.964115 4.089456 10.979829 4.115340 45 H 2.503603 4.182481 2.757606 9.222769 3.736340 46 H 5.620922 6.929859 2.987802 9.629771 6.638844 47 H 6.624319 7.908855 3.466989 10.530743 7.727013 48 H 6.082194 6.931855 4.177763 11.319923 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519974 1.503001 2.479399 17 C 7.201082 4.781602 4.814267 3.912139 4.671082 18 C 6.654104 4.379655 4.269155 3.668532 4.344413 19 C 10.347416 8.967273 8.931531 8.917521 9.256032 20 C 7.363529 5.360688 5.283152 4.931261 5.474573 21 C 8.356902 6.405052 6.528734 6.143632 6.764494 22 C 9.233428 7.485476 7.595823 7.341337 7.878814 23 C 9.229292 7.676553 7.630752 7.540172 7.927120 24 C 8.337921 6.830241 6.598501 6.595054 6.865488 25 C 7.362396 5.630366 5.342171 5.233173 5.556341 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692150 5.078044 4.349579 5.121794 5.098810 30 C 4.377424 4.391279 3.848008 4.420007 4.640086 31 C 3.687256 3.108498 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617678 7.616829 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335534 2.645417 1.922151 2.490587 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121797 5.739949 5.873588 4.948500 5.670582 37 H 8.604416 6.557644 6.819669 6.309632 7.042762 38 H 10.074210 8.348354 8.558693 8.273511 8.858485 39 H 8.582883 7.287334 6.940336 7.071507 7.207838 40 H 6.806438 5.139048 4.622430 4.606705 4.783149 41 H 3.970074 3.816286 2.721735 3.860952 3.815909 42 H 5.524751 6.125768 5.433381 6.173122 6.063914 43 H 5.035320 5.072338 4.697070 5.094413 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551300 12.920845 9.549411 30 C 5.867106 8.209154 7.960240 12.736001 9.093682 31 C 4.524969 6.847030 6.606920 11.493037 7.764080 32 H 6.734757 7.891976 7.002999 8.833022 7.088812 33 H 5.726393 7.627615 7.211637 11.267999 8.068060 34 H 2.449423 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049925 9.628218 13.939479 10.620299 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387560 5.143029 5.010751 9.886217 6.130932 45 H 2.546516 3.913572 3.528527 8.130968 4.476561 46 H 2.764271 4.797620 4.187033 8.566521 5.081476 47 H 2.690366 4.481631 4.391711 9.422114 5.575194 48 H 3.434141 5.704548 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037085 7.928969 6.716751 27 C 8.706959 9.616777 9.374744 8.153600 7.066752 28 C 10.089821 11.000326 10.734775 9.492228 8.429252 29 C 10.846846 11.857049 11.718214 10.530602 9.386336 30 C 10.325544 11.435319 11.459012 10.365923 9.133220 31 C 8.970778 10.103981 10.188217 9.146909 7.882888 32 H 7.861709 8.307923 8.037745 7.274534 6.769161 33 H 9.091122 10.051066 10.100854 9.189824 8.135187 34 H 5.119831 6.011388 5.855897 4.737726 3.548381 35 H 6.800504 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056713 8.683342 7.410334 6.424788 42 H 11.924522 12.923860 12.756460 11.548449 10.425886 43 H 11.052981 12.214999 12.322073 11.275175 10.009876 44 H 7.096878 8.254970 8.566855 7.787639 6.550959 45 H 5.418805 6.521239 6.821030 6.100082 4.907608 46 H 6.437411 7.422768 7.300724 6.143310 4.914380 47 H 6.772021 7.925766 8.079173 7.113923 5.803923 48 H 7.827755 8.929298 8.928945 7.816100 6.534927 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471277 7.242280 7.251114 33 H 3.123097 3.608470 4.018145 4.037122 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048806 4.095584 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338199 9.148778 10.518088 11.161024 10.515377 38 H 10.058909 10.640924 12.026488 12.853668 12.385895 39 H 8.153792 8.194031 9.479209 10.610462 10.587421 40 H 5.895904 6.129885 7.470266 8.476688 8.315513 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320655 3.653167 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956617 4.914224 0.000000 35 H 2.824334 7.117138 4.793908 3.491829 0.000000 36 H 7.844007 8.692574 8.555327 5.240099 5.202169 37 H 9.137883 8.320829 9.275968 5.648734 6.813214 38 H 11.038852 9.063688 10.896951 7.035376 8.940038 39 H 9.445031 7.327743 9.457041 5.023220 8.080631 40 H 7.124015 6.406619 7.537709 2.760447 5.623168 41 H 3.368442 5.282096 4.153951 3.166231 4.518356 42 H 3.389593 8.028343 4.804116 6.929047 6.056313 43 H 2.135144 8.044038 4.123777 6.554277 4.566896 44 H 2.794776 5.150979 2.700696 3.634142 2.571260 45 H 4.099360 4.583051 3.797436 2.546993 3.019468 46 H 4.247883 7.381619 6.215934 2.660788 3.061638 47 H 4.429021 8.571896 6.826815 3.898463 2.516649 48 H 3.068105 7.874334 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957222 4.301648 0.000000 40 H 4.759022 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814404 10.102532 7.348746 5.443073 42 H 11.085499 12.244322 13.925672 11.587161 9.496204 43 H 9.711953 11.159209 13.134142 11.549259 9.234236 44 H 6.034594 7.108926 9.064597 8.301767 6.104154 45 H 4.819509 5.519786 7.341656 6.672059 4.591725 46 H 5.809217 6.874059 8.448861 6.369921 4.033751 47 H 5.372330 6.959526 8.856124 7.532504 5.145972 48 H 6.701107 8.107866 9.919502 8.081784 5.695871 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492217 6.400042 6.061608 4.762853 4.396053 47 H 4.894152 6.877867 5.989447 4.917826 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152837571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000129 -0.000000999 -0.000000737 2 9 -0.000000001 -0.000000193 -0.000000083 3 9 0.000000963 0.000001351 0.000000515 4 8 0.000000327 0.000000283 0.000000110 5 7 -0.000001228 0.000000752 0.000000906 6 7 -0.000000367 0.000000029 0.000000314 7 7 -0.000001027 0.000001127 0.000001744 8 7 0.000000022 -0.000000325 -0.000000434 9 7 -0.000000292 -0.000000187 -0.000000009 10 6 -0.000000578 0.000000758 0.000000947 11 6 -0.000000220 -0.000000304 0.000000287 12 6 -0.000000492 -0.000000099 0.000000248 13 6 0.000000016 0.000000280 0.000000001 14 6 0.000000294 -0.000000198 -0.000000386 15 6 0.000000785 -0.000000087 -0.000000528 16 6 0.000000181 -0.000000564 -0.000000497 17 6 -0.000000277 -0.000001010 -0.000000729 18 6 -0.000000122 -0.000000669 -0.000000417 19 6 -0.000000193 -0.000000245 -0.000000026 20 6 -0.000000121 -0.000000572 -0.000000321 21 6 -0.000000414 -0.000000814 -0.000000489 22 6 -0.000000334 -0.000000782 -0.000000350 23 6 -0.000000266 -0.000000353 -0.000000145 24 6 0.000000037 -0.000000092 -0.000000069 25 6 0.000000067 -0.000000187 -0.000000204 26 6 0.000000245 0.000000358 0.000000141 27 6 0.000000523 0.000000756 0.000000288 28 6 0.000000569 0.000001033 0.000000452 29 6 0.000000654 0.000000824 0.000000275 30 6 0.000000396 0.000000427 0.000000143 31 6 0.000000199 0.000000248 0.000000099 32 1 -0.000000995 0.000000821 0.000001270 33 1 -0.000000616 0.000000431 0.000000727 34 1 0.000000186 0.000000139 0.000000091 35 1 0.000000124 -0.000000391 -0.000000472 36 1 -0.000000322 -0.000001313 -0.000000852 37 1 -0.000000587 -0.000001100 -0.000000554 38 1 -0.000000624 -0.000000944 -0.000000377 39 1 0.000000228 0.000000194 0.000000033 40 1 0.000000270 0.000000036 -0.000000179 41 1 0.000000596 0.000000880 0.000000351 42 1 0.000000735 0.000001032 0.000000399 43 1 0.000000298 0.000000319 0.000000084 44 1 -0.000000552 -0.000000186 0.000000076 45 1 -0.000000588 -0.000000283 0.000000181 46 1 0.000000865 0.000000087 -0.000000489 47 1 0.000000859 -0.000000344 -0.000000833 48 1 0.000000903 0.000000076 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000071 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 6.82D-12 DEPred=-1.28D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.31712172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.063090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800269 3 9 0 2.367685 9.393045 -0.053800 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115171 11.191254 5.098502 6 7 0 2.098574 10.919092 5.979705 7 7 0 2.727754 12.578493 4.577377 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215552 11.981487 10 6 0 3.039446 11.775698 5.626272 11 6 0 1.508606 12.177247 4.271046 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109451 3.452107 16 6 0 -1.469536 7.890083 5.802522 17 6 0 -2.182035 7.279766 8.045877 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977920 4.697877 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112216 6.373144 10.060942 22 6 0 0.817157 5.799518 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268006 5.364667 9.017975 25 6 0 1.329345 5.937611 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282521 9.740933 0.652592 29 6 0 0.310023 10.521388 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984007 11.826397 6.150793 33 1 0 0.881830 12.566880 3.480840 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964077 4.134458 36 1 0 -2.732091 7.071783 8.952309 37 1 0 -1.024523 6.785516 10.479747 38 1 0 0.627222 5.750532 11.978821 39 1 0 3.196431 4.971462 8.617812 40 1 0 1.520086 5.990593 7.108876 41 1 0 1.954791 8.699937 2.408055 42 1 0 0.430103 10.843369 -0.980663 43 1 0 -1.602562 11.481862 0.373421 44 1 0 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6.321451 9.527365 4.987029 5.904094 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573503 12.272713 7.996029 9.149154 20 C 3.980823 7.627107 9.487871 4.765583 6.028472 21 C 4.697831 8.716326 10.843326 6.088781 7.024705 22 C 6.071533 9.943518 11.643310 6.976336 7.934517 23 C 6.761467 10.213688 11.229753 6.781303 7.979719 24 C 6.292358 9.306079 9.926474 5.622814 7.116209 25 C 4.977433 7.985133 8.984961 4.484013 6.091863 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791649 4.725793 31 C 5.591024 1.354064 4.064782 3.681009 3.695383 32 H 7.961162 6.948732 6.857892 4.775336 3.121049 33 H 6.793469 3.460632 4.977417 4.253115 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280769 6.221133 3.353831 4.118529 36 H 2.449562 7.230839 10.606883 6.051086 6.828125 37 H 4.422073 8.723769 11.369340 6.589994 7.276442 38 H 6.770049 10.806066 12.691773 7.998586 8.785121 39 H 7.118074 9.748719 9.769037 5.809879 7.443320 40 H 4.919145 7.364784 7.974900 3.631089 5.590388 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506500 5.761039 5.458655 44 H 4.156935 2.309375 6.129582 3.357636 2.073868 45 H 3.483355 3.833423 6.766256 2.730059 2.039105 46 H 4.209356 4.649950 5.476544 2.608508 5.161663 47 H 3.466506 4.391130 6.573763 3.933046 5.952801 48 H 4.608317 3.474440 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409651 6.401535 0.000000 9 N 9.149609 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902631 0.000000 11 C 2.202392 1.319530 5.646976 11.309424 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464987 13 C 3.299053 4.401206 2.971501 10.015628 4.285088 14 C 4.598565 5.887868 2.477497 10.048368 5.715637 15 C 5.728479 6.915866 3.170397 10.356445 6.767158 16 C 4.683770 6.410883 1.303407 8.889195 5.954829 17 C 5.986433 8.013303 2.305159 7.757095 7.302859 18 C 5.199796 7.333552 1.377326 6.859996 6.501428 19 C 8.212908 10.341303 6.483990 1.162038 9.051964 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496902 8.754500 3.730216 4.829993 7.667259 22 C 7.223555 9.472725 4.874597 3.508029 8.282050 23 C 7.153953 9.352114 5.086559 2.591445 8.114441 24 C 6.333359 8.483488 4.247803 3.510765 7.293839 25 C 5.497791 7.681078 2.867048 4.833027 6.595692 26 C 4.046124 4.374289 4.428893 11.355115 4.672012 27 C 4.424969 4.466755 5.189292 11.529598 4.794664 28 C 5.516533 5.054145 6.538650 12.845462 5.653720 29 C 6.208652 5.531391 7.209826 13.931132 6.336008 30 C 5.945523 5.452619 6.688142 13.797031 6.243177 31 C 4.932882 4.895910 5.361836 12.574544 5.461992 32 H 2.099364 2.149293 6.311789 9.590237 1.081614 33 H 3.231098 2.147082 6.148219 12.258993 3.143907 34 H 3.201822 4.964698 1.937982 8.169618 4.325853 35 H 5.080485 6.137189 3.321331 10.944400 6.141041 36 H 6.853720 8.903583 3.348550 7.711437 8.154751 37 H 6.862256 9.081637 4.070840 5.633878 8.060643 38 H 8.054085 10.286626 5.833979 3.487586 9.081648 39 H 6.598425 8.626222 4.888259 3.493139 7.434486 40 H 5.089183 7.160124 2.518054 5.648465 6.162305 41 H 4.207375 4.510722 4.934046 10.724502 4.581888 42 H 7.157950 6.259525 8.283498 14.934049 7.164461 43 H 6.741330 6.134124 7.447120 14.706841 7.016197 44 H 3.253883 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182481 2.757608 9.222774 3.736343 46 H 5.620917 6.929869 2.987798 9.629766 6.638848 47 H 6.624316 7.908860 3.466987 10.530740 7.727015 48 H 6.082187 6.931861 4.177761 11.319919 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781597 4.814265 3.912139 4.671084 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347423 8.967276 8.931531 8.917521 9.256029 20 C 7.363531 5.360688 5.283152 4.931260 5.474572 21 C 8.356887 6.405040 6.528727 6.143630 6.764495 22 C 9.233417 7.485466 7.595817 7.341336 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927117 24 C 8.337942 6.830254 6.598508 6.595055 6.865482 25 C 7.362417 5.630380 5.342180 5.233174 5.556335 26 C 3.298432 2.513575 1.523527 2.534454 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368061 4.719046 3.806485 4.768240 4.659179 29 C 4.692149 5.078043 4.349578 5.121793 5.098810 30 C 4.377421 4.391277 3.848007 4.420005 4.640086 31 C 3.687253 3.108495 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568698 4.865851 5.897357 34 H 4.335537 2.645418 1.922152 2.490589 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121791 5.739944 5.873586 4.948500 5.670585 37 H 8.604386 6.557621 6.819655 6.309628 7.042766 38 H 10.074190 8.348338 8.558683 8.273508 8.858487 39 H 8.582918 7.287355 6.940348 7.071510 7.207831 40 H 6.806475 5.139074 4.622446 4.606708 4.783139 41 H 3.970076 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433380 6.173120 6.063914 43 H 5.035316 5.072335 4.697069 5.094411 5.353370 44 H 2.733553 1.091619 2.187424 2.819839 4.228800 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908388 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549410 30 C 5.867104 8.209151 7.960237 12.736002 9.093680 31 C 4.524967 6.847027 6.606918 11.493037 7.764079 32 H 6.734760 7.891975 7.003003 8.833037 7.088819 33 H 5.726392 7.627608 7.211635 11.268006 8.068060 34 H 2.449425 4.198630 3.183608 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775243 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387559 5.143024 5.010750 9.886220 6.130933 45 H 2.546515 3.913566 3.528525 8.130971 4.476561 46 H 2.764270 4.797622 4.187032 8.566517 5.081474 47 H 2.690366 4.481635 4.391713 9.422112 5.575194 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928975 6.716758 27 C 8.706953 9.616771 9.374745 8.153607 7.066760 28 C 10.089814 11.000321 10.734776 9.492236 8.429260 29 C 10.846839 11.857044 11.718215 10.530609 9.386343 30 C 10.325536 11.435313 11.459012 10.365928 9.133226 31 C 8.970769 10.103974 10.188216 9.146915 7.882894 32 H 7.861696 8.307914 8.037758 7.274569 6.769195 33 H 9.091107 10.051055 10.100859 9.189844 8.135206 34 H 5.119824 6.011383 5.855898 4.737733 3.548390 35 H 6.800502 8.070179 8.399377 7.541773 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683344 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425893 43 H 11.052972 12.214991 12.322072 11.275181 10.009881 44 H 7.096868 8.254962 8.566857 7.787651 6.550972 45 H 5.418792 6.521230 6.821033 6.100096 4.907624 46 H 6.437412 7.422767 7.300720 6.143302 4.914372 47 H 6.772028 7.925771 8.079171 7.113915 5.803915 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242278 7.251111 33 H 3.123100 3.608476 4.018149 4.037124 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994118 5.048803 4.095582 36 H 7.295106 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148765 10.518076 11.161011 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385885 39 H 8.153804 8.194045 9.479222 10.610474 10.587433 40 H 5.895919 6.129901 7.470281 8.476701 8.315525 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487459 5.711462 6.131593 5.426065 46 H 3.320657 3.653171 4.737592 5.443675 5.226042 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956622 4.914228 0.000000 35 H 2.824332 7.117140 4.793906 3.491831 0.000000 36 H 7.844004 8.692572 8.555319 5.240099 5.202169 37 H 9.137868 8.320799 9.275939 5.648723 6.813209 38 H 11.038841 9.063666 10.896931 7.035368 8.940036 39 H 9.445042 7.327796 9.457074 5.023232 8.080635 40 H 7.124027 6.406671 7.537743 2.760467 5.623172 41 H 3.368442 5.282097 4.153957 3.166232 4.518356 42 H 3.389593 8.028340 4.804119 6.929047 6.056311 43 H 2.135144 8.044034 4.123775 6.554277 4.566893 44 H 2.794772 5.150979 2.700691 3.634143 2.571259 45 H 4.099358 4.583055 3.797435 2.546995 3.019468 46 H 4.247885 7.381624 6.215938 2.660788 3.061639 47 H 4.429020 8.571899 6.826816 3.898464 2.516648 48 H 3.068106 7.874335 5.718268 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814393 10.102524 7.348761 5.443091 42 H 11.085498 12.244309 13.925662 11.587174 9.496217 43 H 9.711949 11.159194 13.134131 11.549270 9.234247 44 H 6.034590 7.108904 9.064583 8.301787 6.104177 45 H 4.819502 5.519761 7.341640 6.672082 4.591753 46 H 5.809219 6.874061 8.448862 6.369911 4.033738 47 H 5.372336 6.959537 8.856132 7.532492 5.145956 48 H 6.701110 8.107868 9.919503 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966550 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773788 0.000000 46 H 3.492221 6.400045 6.061610 4.762852 4.396053 47 H 4.894154 6.877866 5.989445 4.917824 4.818018 48 H 3.550421 5.136695 4.551162 4.417389 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153378127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3142 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3045 2472. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000114 -0.000001014 -0.000000789 2 9 -0.000000056 -0.000000119 -0.000000161 3 9 0.000000838 0.000001391 0.000000592 4 8 0.000000098 0.000000393 0.000000173 5 7 0.000000261 -0.000000491 0.000000084 6 7 -0.000001150 0.000000856 0.000001337 7 7 -0.000000490 0.000000161 0.000000293 8 7 0.000000108 -0.000000388 -0.000000268 9 7 -0.000000210 -0.000000178 0.000000066 10 6 -0.000001155 0.000000492 0.000001174 11 6 -0.000001278 0.000001575 0.000001608 12 6 -0.000000264 -0.000000040 0.000000140 13 6 0.000000167 -0.000000099 0.000000062 14 6 0.000000232 -0.000000304 -0.000000354 15 6 0.000000724 -0.000000122 -0.000000609 16 6 0.000000024 -0.000000430 -0.000000421 17 6 -0.000000167 -0.000001034 -0.000000671 18 6 -0.000000078 -0.000000652 -0.000000574 19 6 -0.000000462 -0.000000191 -0.000000262 20 6 -0.000000156 -0.000000549 -0.000000410 21 6 -0.000000377 -0.000000871 -0.000000320 22 6 -0.000000426 -0.000000742 -0.000000344 23 6 -0.000000096 -0.000000388 -0.000000154 24 6 0.000000064 -0.000000086 -0.000000014 25 6 0.000000156 -0.000000202 -0.000000195 26 6 0.000000321 0.000000362 0.000000103 27 6 0.000000519 0.000000759 0.000000292 28 6 0.000000793 0.000000944 0.000000306 29 6 0.000000555 0.000000870 0.000000352 30 6 0.000000345 0.000000481 0.000000120 31 6 0.000000224 0.000000186 -0.000000024 32 1 -0.000000911 0.000000753 0.000001241 33 1 -0.000000574 0.000000473 0.000000769 34 1 0.000000120 0.000000209 -0.000000020 35 1 0.000000203 -0.000000459 -0.000000418 36 1 -0.000000385 -0.000001300 -0.000000842 37 1 -0.000000605 -0.000001143 -0.000000546 38 1 -0.000000666 -0.000000953 -0.000000407 39 1 0.000000210 0.000000237 0.000000010 40 1 0.000000303 0.000000029 -0.000000139 41 1 0.000000556 0.000000880 0.000000363 42 1 0.000000738 0.000001040 0.000000372 43 1 0.000000311 0.000000325 0.000000058 44 1 -0.000000436 -0.000000242 0.000000220 45 1 -0.000000459 -0.000000211 0.000000066 46 1 0.000000874 0.000000094 -0.000000472 47 1 0.000000885 -0.000000352 -0.000000855 48 1 0.000000886 0.000000050 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000096 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.27D-12 DEPred=-2.06D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.50969623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 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-0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.660754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686265 2 9 0 -2.017048 10.803563 2.800267 3 9 0 2.367682 9.393039 -0.053802 4 8 0 1.083263 8.432203 4.456984 5 7 0 1.115174 11.191253 5.098503 6 7 0 2.098570 10.919096 5.979715 7 7 0 2.727769 12.578473 4.577365 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758852 4.215561 11.981488 10 6 0 3.039451 11.775686 5.626271 11 6 0 1.508612 12.177245 4.271048 12 6 0 -0.112511 10.433355 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353005 7.109453 3.452108 16 6 0 -1.469538 7.890085 5.802524 17 6 0 -2.182037 7.279763 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697883 11.268854 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112225 6.373126 10.060940 22 6 0 0.817149 5.799501 10.912012 23 6 0 2.015260 5.289624 10.393451 24 6 0 2.268017 5.364690 9.017979 25 6 0 1.329355 5.937633 8.174894 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310023 10.521387 0.047564 30 6 0 -0.809291 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984014 11.826380 6.150790 33 1 0 0.881839 12.566877 3.480839 34 1 0 0.929521 8.011449 5.323502 35 1 0 -2.212380 8.964080 4.134461 36 1 0 -2.732093 7.071779 8.952308 37 1 0 -1.024541 6.785480 10.479744 38 1 0 0.627206 5.750500 11.978817 39 1 0 3.196449 4.971501 8.617817 40 1 0 1.520103 5.990628 7.108881 41 1 0 1.954787 8.699934 2.408054 42 1 0 0.430103 10.843367 -0.980665 43 1 0 -1.602561 11.481864 0.373419 44 1 0 -0.937595 11.088655 4.821836 45 1 0 -0.264822 10.108361 6.138165 46 1 0 -0.464714 6.500490 3.634449 47 1 0 -2.240784 6.497989 3.633349 48 1 0 -1.355313 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899466 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431370 3.904229 5.598981 2.832829 0.000000 6 N 5.897997 5.201976 6.229333 3.087749 1.348211 7 N 7.617668 5.368582 5.632438 4.462112 2.190074 8 N 2.554128 5.259447 7.415672 2.773445 4.359408 9 N 9.344968 12.690847 13.175349 9.030892 10.150113 10 C 7.183264 5.873628 6.196088 4.046330 2.079169 11 C 6.594936 4.059615 5.214799 3.773703 1.345978 12 C 4.082278 3.014367 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001305 5.875587 2.435919 3.841394 15 C 3.714101 3.809501 5.599078 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321457 9.527365 4.987029 5.904098 18 C 2.541439 6.340812 8.784344 4.085920 5.319629 19 C 8.185959 11.573505 12.272710 7.996027 9.149148 20 C 3.980823 7.627111 9.487870 4.765583 6.028470 21 C 4.697830 8.716335 10.843331 6.088787 7.024716 22 C 6.071532 9.943526 11.643313 6.976340 7.934525 23 C 6.761467 10.213690 11.229750 6.781302 7.979715 24 C 6.292359 9.306077 9.926466 5.622807 7.116191 25 C 4.977435 7.985130 8.984953 4.484004 6.091845 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585883 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911249 2.342794 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695387 32 H 7.961164 6.948734 6.857888 4.775329 3.121047 33 H 6.793476 3.460636 4.977415 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280773 6.221135 3.353831 4.118531 36 H 2.449561 7.230845 10.606883 6.051086 6.828129 37 H 4.422072 8.723785 11.369350 6.590005 7.276466 38 H 6.770048 10.806077 12.691779 7.998593 8.785137 39 H 7.118075 9.748712 9.769024 5.809867 7.443291 40 H 4.919147 7.364777 7.974887 3.631071 5.590356 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861472 4.503950 2.591667 5.984008 6.127530 43 H 7.349195 2.553719 4.506499 5.761040 5.458659 44 H 4.156940 2.309381 6.129585 3.357636 2.073869 45 H 3.483362 3.833427 6.766256 2.730057 2.039104 46 H 4.209354 4.649950 5.476541 2.608508 5.161663 47 H 3.466502 4.391133 6.573763 3.933045 5.952802 48 H 4.608314 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401528 0.000000 9 N 9.149601 11.217061 7.629068 0.000000 10 C 1.320578 1.357135 5.698271 9.902617 0.000000 11 C 2.202393 1.319529 5.646974 11.309416 2.083590 12 C 2.426118 3.598539 3.370292 10.045088 3.464985 13 C 3.299059 4.401199 2.971500 10.015627 4.285085 14 C 4.598568 5.887863 2.477497 10.048368 5.715634 15 C 5.728485 6.915858 3.170399 10.356448 6.767155 16 C 4.683769 6.410879 1.303407 8.889194 5.954825 17 C 5.986432 8.013307 2.305159 7.757095 7.302860 18 C 5.199794 7.333549 1.377326 6.859996 6.501424 19 C 8.212901 10.341290 6.483990 1.162038 9.051951 20 C 5.586508 7.825181 2.460863 5.391117 6.800047 21 C 6.496911 8.754512 3.730217 4.829992 7.667269 22 C 7.223562 9.472733 4.874598 3.508028 8.282057 23 C 7.153947 9.352103 5.086559 2.591445 8.114430 24 C 6.333339 8.483459 4.247802 3.510765 7.293810 25 C 5.497770 7.681050 2.867047 4.833027 6.595663 26 C 4.046133 4.374281 4.428893 11.355114 4.672011 27 C 4.424980 4.466742 5.189292 11.529597 4.794662 28 C 5.516545 5.054133 6.538650 12.845460 5.653720 29 C 6.208662 5.531383 7.209827 13.931131 6.336009 30 C 5.945531 5.452616 6.688143 13.797031 6.243180 31 C 4.932889 4.895907 5.361837 12.574544 5.461994 32 H 2.099364 2.149293 6.311780 9.590219 1.081614 33 H 3.231099 2.147082 6.148218 12.258985 3.143907 34 H 3.201828 4.964687 1.937979 8.169617 4.325848 35 H 5.080487 6.137188 3.321330 10.944400 6.141039 36 H 6.853719 8.903589 3.348550 7.711438 8.154753 37 H 6.862278 9.081666 4.070843 5.633876 8.060669 38 H 8.054100 10.286645 5.833980 3.487585 9.081665 39 H 6.598394 8.626177 4.888257 3.493139 7.434442 40 H 5.089148 7.160078 2.518052 5.648465 6.162260 41 H 4.207387 4.510706 4.934044 10.724499 4.581884 42 H 7.157960 6.259517 8.283498 14.934048 7.164462 43 H 6.741337 6.134123 7.447122 14.706841 7.016200 44 H 3.253879 3.964116 4.089456 10.979829 4.115340 45 H 2.503602 4.182482 2.757606 9.222769 3.736340 46 H 5.620923 6.929857 2.987802 9.629770 6.638842 47 H 6.624320 7.908853 3.466989 10.530742 7.727012 48 H 6.082195 6.931854 4.177763 11.319922 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654103 4.379654 4.269155 3.668532 4.344413 19 C 10.347416 8.967273 8.931531 8.917521 9.256032 20 C 7.363529 5.360688 5.283152 4.931261 5.474573 21 C 8.356900 6.405051 6.528734 6.143632 6.764494 22 C 9.233425 7.485474 7.595823 7.341337 7.878814 23 C 9.229292 7.676553 7.630752 7.540172 7.927120 24 C 8.337923 6.830242 6.598502 6.595054 6.865487 25 C 7.362398 5.630367 5.342173 5.233173 5.556340 26 C 3.298435 2.513576 1.523527 2.534455 2.996351 27 C 3.698463 3.578585 2.531648 3.620543 3.664088 28 C 4.368064 4.719047 3.806486 4.768241 4.659180 29 C 4.692152 5.078044 4.349579 5.121794 5.098811 30 C 4.377425 4.391279 3.848008 4.420007 4.640087 31 C 3.687258 3.108498 2.562035 3.122627 3.617299 32 H 3.127963 4.450960 5.212201 6.617677 7.616827 33 H 1.081243 2.861085 3.568697 4.865853 5.897358 34 H 4.335535 2.645417 1.922151 2.490587 3.086363 35 H 4.918218 2.741260 2.168083 1.093866 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604411 6.557641 6.819667 6.309632 7.042763 38 H 10.074207 8.348352 8.558692 8.273510 8.858485 39 H 8.582887 7.287336 6.940338 7.071508 7.207838 40 H 6.806442 5.139051 4.622432 4.606706 4.783149 41 H 3.970077 3.816286 2.721735 3.860952 3.815910 42 H 5.524753 6.125768 5.433381 6.173122 6.063914 43 H 5.035321 5.072338 4.697070 5.094414 5.353371 44 H 2.733555 1.091619 2.187425 2.819840 4.228802 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861845 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527672 7.908388 11.874838 8.755639 29 C 6.573443 8.982844 8.551300 12.920845 9.549411 30 C 5.867106 8.209155 7.960240 12.736001 9.093682 31 C 4.524969 6.847030 6.606921 11.493037 7.764081 32 H 6.734755 7.891975 7.002998 8.833021 7.088811 33 H 5.726393 7.627613 7.211636 11.267999 8.068059 34 H 2.449423 4.198628 3.183606 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603487 2.937945 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647674 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775243 4.030592 2.683482 4.593669 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638204 10.049925 9.628218 13.939478 10.620299 43 H 6.511048 8.766987 8.659816 13.627682 9.867905 44 H 3.387560 5.143028 5.010750 9.886216 6.130932 45 H 2.546515 3.913571 3.528527 8.130967 4.476561 46 H 2.764272 4.797621 4.187033 8.566521 5.081476 47 H 2.690366 4.481632 4.391712 9.422113 5.575194 48 H 3.434142 5.704549 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037085 7.928970 6.716752 27 C 8.706958 9.616776 9.374744 8.153601 7.066753 28 C 10.089820 11.000326 10.734775 9.492229 8.429253 29 C 10.846846 11.857049 11.718214 10.530603 9.386337 30 C 10.325544 11.435319 11.459012 10.365924 9.133221 31 C 8.970777 10.103980 10.188217 9.146910 7.882889 32 H 7.861706 8.307920 8.037744 7.274534 6.769162 33 H 9.091119 10.051064 10.100854 9.189826 8.135189 34 H 5.119830 6.011387 5.855897 4.737727 3.548382 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929315 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261552 9.056712 8.683342 7.410335 6.424789 42 H 11.924521 12.923859 12.756460 11.548450 10.425887 43 H 11.052980 12.214998 12.322074 11.275177 10.009877 44 H 7.096877 8.254969 8.566855 7.787640 6.550960 45 H 5.418803 6.521238 6.821030 6.100083 4.907610 46 H 6.437411 7.422768 7.300724 6.143310 4.914380 47 H 6.772022 7.925767 8.079173 7.113923 5.803923 48 H 7.827755 8.929298 8.928945 7.816099 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471273 7.242277 7.251112 33 H 3.123100 3.608474 4.018149 4.037125 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048806 4.095585 36 H 7.295108 8.311706 9.598271 10.022411 9.203772 37 H 8.338198 9.148776 10.518087 11.161023 10.515376 38 H 10.058908 10.640923 12.026487 12.853667 12.385894 39 H 8.153793 8.194033 9.479210 10.610463 10.587423 40 H 5.895906 6.129887 7.470268 8.476690 8.315514 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956615 4.914225 0.000000 35 H 2.824334 7.117138 4.793909 3.491829 0.000000 36 H 7.844008 8.692573 8.555325 5.240098 5.202169 37 H 9.137882 8.320825 9.275964 5.648732 6.813213 38 H 11.038851 9.063684 10.896948 7.035375 8.940038 39 H 9.445033 7.327744 9.457045 5.023222 8.080632 40 H 7.124017 6.406621 7.537713 2.760449 5.623169 41 H 3.368442 5.282092 4.153954 3.166231 4.518356 42 H 3.389593 8.028340 4.804120 6.929047 6.056314 43 H 2.135144 8.044037 4.123779 6.554277 4.566897 44 H 2.794777 5.150979 2.700695 3.634142 2.571261 45 H 4.099361 4.583051 3.797436 2.546992 3.019469 46 H 4.247883 7.381616 6.215936 2.660788 3.061638 47 H 4.429021 8.571894 6.826818 3.898463 2.516649 48 H 3.068106 7.874332 5.718269 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814403 10.102531 7.348747 5.443075 42 H 11.085500 12.244320 13.925671 11.587162 9.496206 43 H 9.711953 11.159208 13.134141 11.549261 9.234238 44 H 6.034593 7.108923 9.064594 8.301769 6.104157 45 H 4.819508 5.519783 7.341654 6.672061 4.591728 46 H 5.809218 6.874059 8.448861 6.369920 4.033750 47 H 5.372332 6.959527 8.856125 7.532503 5.145971 48 H 6.701108 8.107867 9.919503 8.081783 5.695871 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762853 4.396053 47 H 4.894153 6.877868 5.989448 4.917826 4.818019 48 H 3.550422 5.136696 4.551162 4.417392 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724230 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152708632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3512. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000091 -0.000000991 -0.000000716 2 9 0.000000027 -0.000000221 -0.000000069 3 9 0.000000990 0.000001340 0.000000498 4 8 0.000000378 0.000000298 0.000000113 5 7 -0.000001674 0.000001301 0.000001365 6 7 -0.000000095 -0.000000379 -0.000000182 7 7 -0.000001282 0.000001569 0.000002256 8 7 0.000000034 -0.000000344 -0.000000439 9 7 -0.000000310 -0.000000206 -0.000000019 10 6 -0.000000443 0.000000804 0.000000978 11 6 0.000000156 -0.000001097 -0.000000369 12 6 -0.000000583 0.000000006 0.000000334 13 6 0.000000050 0.000000332 -0.000000027 14 6 0.000000307 -0.000000163 -0.000000386 15 6 0.000000797 -0.000000068 -0.000000514 16 6 0.000000133 -0.000000585 -0.000000522 17 6 -0.000000289 -0.000001034 -0.000000746 18 6 -0.000000129 -0.000000646 -0.000000365 19 6 -0.000000069 -0.000000262 0.000000072 20 6 -0.000000124 -0.000000570 -0.000000330 21 6 -0.000000437 -0.000000792 -0.000000515 22 6 -0.000000397 -0.000000761 -0.000000333 23 6 -0.000000279 -0.000000371 -0.000000139 24 6 0.000000045 -0.000000087 -0.000000139 25 6 0.000000022 -0.000000167 -0.000000226 26 6 0.000000221 0.000000373 0.000000132 27 6 0.000000503 0.000000757 0.000000308 28 6 0.000000553 0.000001037 0.000000478 29 6 0.000000666 0.000000818 0.000000254 30 6 0.000000386 0.000000418 0.000000173 31 6 0.000000203 0.000000254 0.000000144 32 1 -0.000001002 0.000000848 0.000001292 33 1 -0.000000616 0.000000410 0.000000713 34 1 0.000000199 0.000000122 0.000000095 35 1 0.000000110 -0.000000368 -0.000000489 36 1 -0.000000316 -0.000001312 -0.000000864 37 1 -0.000000581 -0.000001102 -0.000000561 38 1 -0.000000622 -0.000000948 -0.000000360 39 1 0.000000245 0.000000188 0.000000031 40 1 0.000000271 0.000000043 -0.000000183 41 1 0.000000599 0.000000880 0.000000348 42 1 0.000000737 0.000001034 0.000000392 43 1 0.000000297 0.000000320 0.000000086 44 1 -0.000000596 -0.000000186 0.000000058 45 1 -0.000000616 -0.000000315 0.000000192 46 1 0.000000865 0.000000087 -0.000000490 47 1 0.000000856 -0.000000342 -0.000000825 48 1 0.000000904 0.000000080 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 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 0.000000979 RMS 0.000000130 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.68D-11 DEPred=-3.66D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.94527277D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Quartic linear search produced a step of -0.60284. Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 0.00000 -0.00000 0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 0.00000 -0.00000 0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 -0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 0.00000 1.89751 A37 1.89473 0.00000 -0.00000 0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 0.00000 2.11597 A49 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 -0.00000 0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 0.00000 2.08558 A71 2.10284 0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 0.00000 -0.00000 2.07155 A73 2.07605 0.00000 -0.00000 0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 -0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 -0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 -0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D2 3.11784 0.00000 0.00000 -0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00355 0.00000 0.00001 0.00000 0.00001 0.00357 D9 3.10747 0.00000 0.00001 -0.00000 0.00001 3.10747 D10 -0.00505 -0.00000 -0.00002 -0.00000 -0.00002 -0.00507 D11 -3.13853 -0.00000 -0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10460 -0.00000 -0.00001 0.00000 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58241 0.00000 0.00001 0.00000 0.00001 -1.58240 D15 2.55479 0.00000 0.00001 0.00000 0.00001 2.55480 D16 0.51288 0.00000 0.00001 0.00000 0.00001 0.51289 D17 1.51314 -0.00000 0.00000 0.00000 0.00000 1.51314 D18 -0.63285 -0.00000 0.00000 0.00000 0.00000 -0.63285 D19 -2.67476 -0.00000 0.00000 0.00000 0.00000 -2.67475 D20 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 -0.00001 0.00000 -0.00001 3.13306 D22 -0.00184 -0.00000 -0.00001 0.00000 -0.00001 -0.00185 D23 -3.13582 -0.00000 -0.00000 -0.00000 -0.00000 -3.13582 D24 0.00404 0.00000 0.00001 0.00000 0.00001 0.00406 D25 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 -0.00000 0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 -0.00000 0.00000 -0.00000 3.13934 D30 0.90269 0.00000 0.00000 -0.00000 0.00000 0.90269 D31 3.02132 0.00000 0.00000 -0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 -0.00000 0.00000 -1.14871 D33 3.03513 -0.00000 -0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 0.00000 -0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 -0.00000 -0.00000 -0.00000 0.98372 D36 -1.15919 -0.00000 -0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 0.00000 -0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 -0.00000 -0.00000 -0.00000 -0.00000 3.07259 D39 -1.04401 0.00000 0.00000 -0.00000 0.00000 -1.04401 D40 1.08436 0.00000 0.00000 -0.00000 0.00000 1.08436 D41 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D43 -1.03007 -0.00000 -0.00000 -0.00000 -0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 -0.00000 0.00000 1.01931 D46 -3.13552 0.00000 0.00000 -0.00000 0.00000 -3.13552 D47 -1.07149 0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 0.00000 -0.00000 0.00000 -0.00000 -0.01833 D49 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 0.00000 0.00000 -0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 -0.00000 0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 -0.00000 0.00000 -0.00000 1.04395 D54 1.00320 0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 0.00000 0.00000 0.00000 0.00000 3.09938 D56 -1.09080 0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 -0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 -0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 -0.00000 0.00000 -0.00000 2.35966 D64 -0.80822 -0.00000 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0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 -0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 -0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D95 -0.00500 0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 -0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 -3.13431 -0.00000 -0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D100 0.00432 0.00000 -0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 -0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 0.00000 -0.00000 0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 0.00000 0.00406 D112 -3.13747 0.00000 -0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.801944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973203 6.686265 2 9 0 -2.017048 10.803560 2.800268 3 9 0 2.367684 9.393043 -0.053801 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115172 11.191253 5.098502 6 7 0 2.098573 10.919092 5.979709 7 7 0 2.727760 12.578484 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215557 11.981488 10 6 0 3.039448 11.775692 5.626271 11 6 0 1.508609 12.177246 4.271047 12 6 0 -0.112512 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349255 8.335516 4.372092 15 6 0 -1.353002 7.109452 3.452107 16 6 0 -1.469537 7.890083 5.802523 17 6 0 -2.182036 7.279764 8.045877 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977922 4.697881 11.268854 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112220 6.373137 10.060942 22 6 0 0.817154 5.799512 10.912013 23 6 0 2.015259 5.289622 10.393450 24 6 0 2.268011 5.364676 9.017977 25 6 0 1.329349 5.937620 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305665 1.964306 28 6 0 1.282520 9.740932 0.652591 29 6 0 0.310023 10.521388 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437471 2.104077 32 1 0 3.984010 11.826388 6.150792 33 1 0 0.881834 12.566879 3.480840 34 1 0 0.929523 8.011449 5.323502 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732092 7.071780 8.952308 37 1 0 -1.024530 6.785502 10.479745 38 1 0 0.627215 5.750520 11.978820 39 1 0 3.196438 4.971478 8.617815 40 1 0 1.520093 5.990607 7.108878 41 1 0 1.954790 8.699936 2.408055 42 1 0 0.430103 10.843368 -0.980663 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937596 11.088653 4.821834 45 1 0 -0.264824 10.108360 6.138165 46 1 0 -0.464711 6.500488 3.634450 47 1 0 -2.240781 6.497988 3.633347 48 1 0 -1.355308 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431368 3.904227 5.598980 2.832829 0.000000 6 N 5.897997 5.201973 6.229325 3.087744 1.348211 7 N 7.617666 5.368581 5.632447 4.462119 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359409 9 N 9.344968 12.690846 13.175351 9.030893 10.150116 10 C 7.183264 5.873627 6.196088 4.046332 2.079170 11 C 6.594933 4.059613 5.214797 3.773703 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527365 4.987029 5.904096 18 C 2.541439 6.340810 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272712 7.996028 9.149151 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697831 8.716329 10.843328 6.088783 7.024709 22 C 6.071532 9.943521 11.643311 6.976338 7.934519 23 C 6.761467 10.213689 11.229752 6.781303 7.979717 24 C 6.292359 9.306078 9.926471 5.622811 7.116201 25 C 4.977434 7.985132 8.984958 4.484010 6.091856 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961163 6.948733 6.857890 4.775333 3.121048 33 H 6.793473 3.460634 4.977417 4.253114 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723775 11.369344 6.589999 7.276451 38 H 6.770049 10.806070 12.691775 7.998589 8.785126 39 H 7.118074 9.748716 9.769032 5.809874 7.443308 40 H 4.919146 7.364782 7.974895 3.631082 5.590375 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073868 45 H 3.483359 3.833425 6.766256 2.730058 2.039104 46 H 4.209354 4.649950 5.476543 2.608508 5.161663 47 H 3.466504 4.391131 6.573762 3.933046 5.952802 48 H 4.608315 3.474440 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401532 0.000000 9 N 9.149604 11.217068 7.629068 0.000000 10 C 1.320579 1.357134 5.698275 9.902624 0.000000 11 C 2.202393 1.319529 5.646975 11.309420 2.083590 12 C 2.426119 3.598539 3.370293 10.045089 3.464986 13 C 3.299055 4.401203 2.971500 10.015627 4.285087 14 C 4.598566 5.887866 2.477497 10.048368 5.715635 15 C 5.728481 6.915862 3.170398 10.356446 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986433 8.013306 2.305159 7.757095 7.302860 18 C 5.199795 7.333551 1.377326 6.859996 6.501426 19 C 8.212904 10.341297 6.483990 1.162038 9.051957 20 C 5.586510 7.825184 2.460863 5.391117 6.800050 21 C 6.496905 8.754504 3.730216 4.829993 7.667262 22 C 7.223556 9.472727 4.874597 3.508028 8.282052 23 C 7.153949 9.352108 5.086559 2.591445 8.114435 24 C 6.333350 8.483476 4.247802 3.510765 7.293826 25 C 5.497782 7.681066 2.867048 4.833027 6.595680 26 C 4.046128 4.374285 4.428893 11.355114 4.672011 27 C 4.424973 4.466750 5.189292 11.529597 4.794662 28 C 5.516538 5.054140 6.538650 12.845461 5.653720 29 C 6.208656 5.531388 7.209826 13.931131 6.336009 30 C 5.945526 5.452618 6.688143 13.797031 6.243178 31 C 4.932885 4.895909 5.361836 12.574544 5.461993 32 H 2.099364 2.149293 6.311785 9.590228 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201824 4.964693 1.937981 8.169618 4.325850 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853721 8.903586 3.348550 7.711437 8.154753 37 H 6.862264 9.081648 4.070841 5.633877 8.060653 38 H 8.054090 10.286632 5.833979 3.487585 9.081653 39 H 6.598411 8.626203 4.888259 3.493139 7.434467 40 H 5.089168 7.160105 2.518054 5.648465 6.162286 41 H 4.207379 4.510716 4.934045 10.724500 4.581886 42 H 7.157954 6.259522 8.283498 14.934049 7.164461 43 H 6.741333 6.134124 7.447121 14.706841 7.016198 44 H 3.253881 3.964113 4.089457 10.979831 4.115340 45 H 2.503606 4.182481 2.757607 9.222771 3.736342 46 H 5.620919 6.929864 2.987800 9.629767 6.638845 47 H 6.624317 7.908857 3.466988 10.530742 7.727013 48 H 6.082189 6.931858 4.177762 11.319920 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781599 4.814266 3.912139 4.671083 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347419 8.967274 8.931531 8.917521 9.256030 20 C 7.363530 5.360688 5.283152 4.931260 5.474572 21 C 8.356892 6.405044 6.528729 6.143630 6.764495 22 C 9.233419 7.485469 7.595819 7.341336 7.878814 23 C 9.229295 7.676554 7.630752 7.540171 7.927118 24 C 8.337934 6.830249 6.598506 6.595055 6.865484 25 C 7.362409 5.630375 5.342177 5.233174 5.556337 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719046 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335536 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121794 5.739946 5.873587 4.948500 5.670584 37 H 8.604396 6.557628 6.819660 6.309629 7.042765 38 H 10.074196 8.348343 8.558686 8.273509 8.858486 39 H 8.582905 7.287347 6.940344 7.071509 7.207834 40 H 6.806462 5.139065 4.622441 4.606708 4.783143 41 H 3.970076 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734758 7.891976 7.003001 8.833029 7.088815 33 H 5.726393 7.627611 7.211636 11.268002 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867904 44 H 3.387560 5.143026 5.010750 9.886218 6.130932 45 H 2.546515 3.913569 3.528526 8.130969 4.476561 46 H 2.764271 4.797621 4.187032 8.566519 5.081475 47 H 2.690366 4.481634 4.391713 9.422113 5.575195 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928973 6.716755 27 C 8.706955 9.616773 9.374744 8.153605 7.066757 28 C 10.089817 11.000323 10.734776 9.492233 8.429257 29 C 10.846842 11.857046 11.718214 10.530607 9.386341 30 C 10.325539 11.435315 11.459012 10.365927 9.133225 31 C 8.970773 10.103976 10.188216 9.146913 7.882892 32 H 7.861699 8.307915 8.037751 7.274553 6.769180 33 H 9.091112 10.051058 10.100856 9.189836 8.135199 34 H 5.119826 6.011385 5.855897 4.737731 3.548387 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683343 7.410340 6.424794 42 H 11.924518 12.923856 12.756461 11.548454 10.425891 43 H 11.052975 12.214994 12.322073 11.275179 10.009879 44 H 7.096871 8.254965 8.566856 7.787647 6.550968 45 H 5.418796 6.521233 6.821032 6.100091 4.907618 46 H 6.437412 7.422768 7.300722 6.143306 4.914375 47 H 6.772026 7.925769 8.079173 7.113919 5.803918 48 H 7.827755 8.929297 8.928944 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242277 7.251111 33 H 3.123100 3.608475 4.018149 4.037125 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295107 8.311706 9.598270 10.022410 9.203771 37 H 8.338190 9.148770 10.518080 11.161015 10.515368 38 H 10.058902 10.640918 12.026482 12.853662 12.385888 39 H 8.153800 8.194040 9.479217 10.610470 10.587429 40 H 5.895914 6.129895 7.470276 8.476697 8.315521 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737591 5.443674 5.226041 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956618 4.914227 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844006 8.692573 8.555322 5.240099 5.202169 37 H 9.137873 8.320808 9.275948 5.648726 6.813211 38 H 11.038845 9.063672 10.896937 7.035370 8.940036 39 H 9.445039 7.327774 9.457062 5.023228 8.080634 40 H 7.124023 6.406650 7.537731 2.760460 5.623171 41 H 3.368442 5.282094 4.153956 3.166231 4.518356 42 H 3.389593 8.028340 4.804120 6.929047 6.056312 43 H 2.135144 8.044035 4.123777 6.554277 4.566895 44 H 2.794774 5.150979 2.700693 3.634143 2.571260 45 H 4.099359 4.583053 3.797435 2.546994 3.019468 46 H 4.247884 7.381620 6.215937 2.660788 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068106 7.874333 5.718268 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308850 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814397 10.102527 7.348756 5.443084 42 H 11.085499 12.244313 13.925665 11.587169 9.496213 43 H 9.711951 11.159199 13.134134 11.549266 9.234244 44 H 6.034592 7.108911 9.064587 8.301779 6.104169 45 H 4.819505 5.519770 7.341645 6.672073 4.591743 46 H 5.809218 6.874060 8.448862 6.369915 4.033743 47 H 5.372334 6.959533 8.856129 7.532497 5.145962 48 H 6.701109 8.107868 9.919503 8.081780 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400044 6.061610 4.762852 4.396053 47 H 4.894153 6.877866 5.989446 4.917825 4.818019 48 H 3.550421 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153245476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000006 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000117 -0.000001013 -0.000000760 2 9 -0.000000028 -0.000000158 -0.000000112 3 9 0.000000898 0.000001371 0.000000555 4 8 0.000000219 0.000000344 0.000000138 5 7 -0.000000584 0.000000208 0.000000532 6 7 -0.000000708 0.000000399 0.000000787 7 7 -0.000000826 0.000000690 0.000001078 8 7 0.000000075 -0.000000375 -0.000000326 9 7 -0.000000279 -0.000000169 0.000000003 10 6 -0.000000831 0.000000639 0.000001065 11 6 -0.000000642 0.000000531 0.000000848 12 6 -0.000000401 -0.000000064 0.000000204 13 6 0.000000100 0.000000091 0.000000029 14 6 0.000000278 -0.000000244 -0.000000377 15 6 0.000000756 -0.000000102 -0.000000566 16 6 0.000000077 -0.000000490 -0.000000471 17 6 -0.000000197 -0.000001023 -0.000000700 18 6 -0.000000103 -0.000000667 -0.000000477 19 6 -0.000000092 -0.000000355 0.000000069 20 6 -0.000000150 -0.000000552 -0.000000373 21 6 -0.000000421 -0.000000835 -0.000000467 22 6 -0.000000540 -0.000000693 -0.000000304 23 6 -0.000000243 -0.000000337 -0.000000206 24 6 0.000000066 -0.000000069 -0.000000210 25 6 0.000000054 -0.000000149 -0.000000210 26 6 0.000000275 0.000000364 0.000000129 27 6 0.000000525 0.000000755 0.000000286 28 6 0.000000684 0.000000988 0.000000375 29 6 0.000000606 0.000000848 0.000000311 30 6 0.000000373 0.000000454 0.000000129 31 6 0.000000208 0.000000216 0.000000039 32 1 -0.000000955 0.000000795 0.000001263 33 1 -0.000000592 0.000000440 0.000000752 34 1 0.000000154 0.000000169 0.000000041 35 1 0.000000160 -0.000000413 -0.000000448 36 1 -0.000000350 -0.000001302 -0.000000856 37 1 -0.000000589 -0.000001135 -0.000000548 38 1 -0.000000636 -0.000000965 -0.000000350 39 1 0.000000263 0.000000201 0.000000025 40 1 0.000000296 0.000000033 -0.000000153 41 1 0.000000578 0.000000878 0.000000359 42 1 0.000000737 0.000001036 0.000000387 43 1 0.000000305 0.000000322 0.000000073 44 1 -0.000000509 -0.000000208 0.000000146 45 1 -0.000000528 -0.000000261 0.000000129 46 1 0.000000870 0.000000092 -0.000000482 47 1 0.000000870 -0.000000350 -0.000000840 48 1 0.000000893 0.000000065 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000019 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= -1.14D-11 DEPred=-4.80D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.41525412D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.271134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973203 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367681 9.393039 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191253 5.098502 6 7 0 2.098571 10.919094 5.979713 7 7 0 2.727767 12.578478 4.577371 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758852 4.215558 11.981487 10 6 0 3.039450 11.775690 5.626275 11 6 0 1.508615 12.177241 4.271044 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353005 7.109454 3.452108 16 6 0 -1.469538 7.890085 5.802524 17 6 0 -2.182037 7.279763 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697882 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112224 6.373128 10.060940 22 6 0 0.817150 5.799502 10.912012 23 6 0 2.015261 5.289623 10.393450 24 6 0 2.268016 5.364688 9.017978 25 6 0 1.329354 5.937631 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282518 9.740929 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984010 11.826387 6.150799 33 1 0 0.881844 12.566872 3.480833 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964081 4.134461 36 1 0 -2.732093 7.071779 8.952308 37 1 0 -1.024539 6.785484 10.479744 38 1 0 0.627208 5.750503 11.978817 39 1 0 3.196448 4.971497 8.617816 40 1 0 1.520101 5.990626 7.108881 41 1 0 1.954788 8.699934 2.408054 42 1 0 0.430101 10.843365 -0.980665 43 1 0 -1.602562 11.481863 0.373419 44 1 0 -0.937594 11.088656 4.821833 45 1 0 -0.264825 10.108363 6.138164 46 1 0 -0.464714 6.500490 3.634449 47 1 0 -2.240784 6.497990 3.633350 48 1 0 -1.355312 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431370 3.904229 5.598981 2.832828 0.000000 6 N 5.897996 5.201975 6.229332 3.087746 1.348211 7 N 7.617668 5.368584 5.632446 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773445 4.359408 9 N 9.344969 12.690847 13.175350 9.030892 10.150115 10 C 7.183264 5.873629 6.196094 4.046332 2.079170 11 C 6.594936 4.059616 5.214794 3.773699 1.345978 12 C 4.082278 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714100 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904098 18 C 2.541439 6.340811 8.784344 4.085921 5.319629 19 C 8.185960 11.573505 12.272710 7.996028 9.149149 20 C 3.980823 7.627110 9.487869 4.765583 6.028470 21 C 4.697830 8.716334 10.843330 6.088786 7.024716 22 C 6.071532 9.943525 11.643313 6.976340 7.934525 23 C 6.761468 10.213689 11.229750 6.781302 7.979715 24 C 6.292359 9.306076 9.926466 5.622807 7.116193 25 C 4.977434 7.985129 8.984953 4.484005 6.091847 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961162 6.948736 6.857898 4.775334 3.121048 33 H 6.793478 3.460637 4.977407 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828129 37 H 4.422072 8.723783 11.369349 6.590004 7.276465 38 H 6.770049 10.806076 12.691779 7.998593 8.785136 39 H 7.118075 9.748712 9.769024 5.809867 7.443294 40 H 4.919146 7.364776 7.974887 3.631072 5.590359 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156943 2.309378 6.129582 3.357636 2.073869 45 H 3.483361 3.833424 6.766256 2.730058 2.039104 46 H 4.209353 4.649949 5.476541 2.608509 5.161662 47 H 3.466501 4.391131 6.573762 3.933046 5.952801 48 H 4.608313 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401529 0.000000 9 N 9.149602 11.217062 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902618 0.000000 11 C 2.202393 1.319529 5.646973 11.309416 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170399 10.356447 6.767157 16 C 4.683769 6.410880 1.303407 8.889195 5.954826 17 C 5.986432 8.013307 2.305159 7.757096 7.302859 18 C 5.199794 7.333549 1.377326 6.859997 6.501424 19 C 8.212901 10.341291 6.483990 1.162038 9.051952 20 C 5.586508 7.825181 2.460863 5.391118 6.800047 21 C 6.496910 8.754510 3.730217 4.829993 7.667267 22 C 7.223561 9.472731 4.874598 3.508029 8.282056 23 C 7.153947 9.352103 5.086559 2.591445 8.114430 24 C 6.333340 8.483462 4.247802 3.510766 7.293813 25 C 5.497771 7.681053 2.867047 4.833027 6.595666 26 C 4.046132 4.374286 4.428893 11.355114 4.672014 27 C 4.424979 4.466749 5.189292 11.529597 4.794667 28 C 5.516544 5.054140 6.538650 12.845460 5.653725 29 C 6.208661 5.531390 7.209826 13.931131 6.336014 30 C 5.945530 5.452621 6.688143 13.797031 6.243183 31 C 4.932888 4.895911 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311782 9.590221 1.081614 33 H 3.231099 2.147082 6.148217 12.258986 3.143907 34 H 3.201825 4.964689 1.937980 8.169617 4.325849 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903588 3.348550 7.711438 8.154752 37 H 6.862275 9.081662 4.070843 5.633877 8.060665 38 H 8.054098 10.286642 5.833980 3.487586 9.081662 39 H 6.598396 8.626181 4.888257 3.493140 7.434447 40 H 5.089150 7.160083 2.518052 5.648465 6.162265 41 H 4.207386 4.510713 4.934044 10.724499 4.581890 42 H 7.157960 6.259524 8.283498 14.934048 7.164467 43 H 6.741337 6.134128 7.447121 14.706841 7.016203 44 H 3.253880 3.964115 4.089459 10.979833 4.115340 45 H 2.503604 4.182481 2.757607 9.222773 3.736341 46 H 5.620922 6.929861 2.987801 9.629769 6.638846 47 H 6.624318 7.908856 3.466989 10.530742 7.727014 48 H 6.082193 6.931858 4.177763 11.319922 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519973 1.503001 2.479399 17 C 7.201081 4.781602 4.814267 3.912139 4.671082 18 C 6.654103 4.379655 4.269155 3.668532 4.344413 19 C 10.347416 8.967275 8.931531 8.917521 9.256031 20 C 7.363529 5.360689 5.283152 4.931260 5.474573 21 C 8.356899 6.405051 6.528733 6.143632 6.764494 22 C 9.233425 7.485475 7.595822 7.341337 7.878814 23 C 9.229292 7.676555 7.630752 7.540171 7.927119 24 C 8.337923 6.830245 6.598503 6.595054 6.865486 25 C 7.362398 5.630370 5.342173 5.233173 5.556339 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121793 5.098810 30 C 4.377424 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616831 33 H 1.081243 2.861085 3.568694 4.865851 5.897354 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121797 5.739949 5.873588 4.948500 5.670582 37 H 8.604410 6.557640 6.819666 6.309632 7.042763 38 H 10.074206 8.348352 8.558691 8.273510 8.858485 39 H 8.582887 7.287339 6.940338 7.071507 7.207836 40 H 6.806443 5.139054 4.622433 4.606706 4.783147 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353369 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549411 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847030 6.606920 11.493037 7.764080 32 H 6.734756 7.891973 7.002998 8.833022 7.088811 33 H 5.726393 7.627615 7.211637 11.267999 8.068059 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766986 8.659815 13.627682 9.867904 44 H 3.387562 5.143031 5.010753 9.886220 6.130935 45 H 2.546515 3.913572 3.528528 8.130971 4.476563 46 H 2.764271 4.797620 4.187033 8.566520 5.081476 47 H 2.690366 4.481631 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037085 7.928970 6.716752 27 C 8.706958 9.616775 9.374743 8.153601 7.066753 28 C 10.089819 11.000325 10.734775 9.492229 8.429253 29 C 10.846845 11.857048 11.718214 10.530603 9.386337 30 C 10.325543 11.435318 11.459012 10.365923 9.133221 31 C 8.970776 10.103979 10.188216 9.146910 7.882889 32 H 7.861703 8.307917 8.037745 7.274538 6.769166 33 H 9.091119 10.051064 10.100854 9.189826 8.135189 34 H 5.119829 6.011387 5.855897 4.737727 3.548382 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410335 6.424789 42 H 11.924521 12.923859 12.756460 11.548450 10.425887 43 H 11.052979 12.214997 12.322073 11.275176 10.009876 44 H 7.096879 8.254972 8.566858 7.787643 6.550964 45 H 5.418805 6.521240 6.821034 6.100087 4.907614 46 H 6.437411 7.422768 7.300723 6.143308 4.914379 47 H 6.772022 7.925767 8.079172 7.113921 5.803921 48 H 7.827755 8.929297 8.928945 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471282 7.242285 7.251117 33 H 3.123095 3.608467 4.018141 4.037119 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338196 9.148775 10.518086 11.161021 10.515375 38 H 10.058907 10.640922 12.026486 12.853666 12.385893 39 H 8.153794 8.194033 9.479210 10.610463 10.587423 40 H 5.895907 6.129887 7.470268 8.476690 8.315514 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956618 4.914222 0.000000 35 H 2.824333 7.117138 4.793908 3.491830 0.000000 36 H 7.844007 8.692571 8.555327 5.240098 5.202169 37 H 9.137880 8.320819 9.275963 5.648731 6.813213 38 H 11.038850 9.063680 10.896948 7.035374 8.940038 39 H 9.445033 7.327751 9.457045 5.023222 8.080632 40 H 7.124017 6.406628 7.537713 2.760451 5.623169 41 H 3.368442 5.282100 4.153946 3.166231 4.518356 42 H 3.389593 8.028348 4.804114 6.929047 6.056313 43 H 2.135144 8.044041 4.123777 6.554277 4.566895 44 H 2.794774 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546994 3.019466 46 H 4.247882 7.381622 6.215932 2.660789 3.061638 47 H 4.429020 8.571897 6.826814 3.898464 2.516649 48 H 3.068104 7.874336 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814402 10.102530 7.348748 5.443076 42 H 11.085499 12.244319 13.925670 11.587163 9.496206 43 H 9.711952 11.159206 13.134140 11.549261 9.234238 44 H 6.034597 7.108925 9.064597 8.301772 6.104160 45 H 4.819508 5.519783 7.341655 6.672066 4.591733 46 H 5.809217 6.874059 8.448861 6.369919 4.033748 47 H 5.372331 6.959528 8.856125 7.532501 5.145969 48 H 6.701107 8.107867 9.919502 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153027412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1108 585. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000136 -0.000001005 -0.000000741 2 9 -0.000000024 -0.000000167 -0.000000122 3 9 0.000000932 0.000001362 0.000000533 4 8 0.000000255 0.000000326 0.000000128 5 7 -0.000000650 0.000000289 0.000000621 6 7 -0.000000663 0.000000318 0.000000681 7 7 -0.000000801 0.000000793 0.000001234 8 7 0.000000038 -0.000000344 -0.000000414 9 7 -0.000000263 -0.000000180 0.000000016 10 6 -0.000000808 0.000000653 0.000001016 11 6 -0.000000655 0.000000368 0.000000781 12 6 -0.000000393 -0.000000079 0.000000197 13 6 0.000000054 0.000000174 0.000000012 14 6 0.000000263 -0.000000245 -0.000000375 15 6 0.000000761 -0.000000099 -0.000000550 16 6 0.000000163 -0.000000529 -0.000000451 17 6 -0.000000261 -0.000001011 -0.000000716 18 6 -0.000000107 -0.000000655 -0.000000475 19 6 -0.000000300 -0.000000224 -0.000000121 20 6 -0.000000134 -0.000000566 -0.000000335 21 6 -0.000000403 -0.000000827 -0.000000429 22 6 -0.000000350 -0.000000773 -0.000000345 23 6 -0.000000213 -0.000000362 -0.000000131 24 6 0.000000045 -0.000000093 -0.000000054 25 6 0.000000111 -0.000000205 -0.000000210 26 6 0.000000289 0.000000356 0.000000120 27 6 0.000000510 0.000000760 0.000000305 28 6 0.000000635 0.000001007 0.000000412 29 6 0.000000625 0.000000837 0.000000298 30 6 0.000000372 0.000000446 0.000000146 31 6 0.000000221 0.000000227 0.000000052 32 1 -0.000000964 0.000000789 0.000001254 33 1 -0.000000611 0.000000462 0.000000733 34 1 0.000000163 0.000000153 0.000000056 35 1 0.000000154 -0.000000424 -0.000000451 36 1 -0.000000340 -0.000001310 -0.000000844 37 1 -0.000000585 -0.000001105 -0.000000551 38 1 -0.000000633 -0.000000936 -0.000000389 39 1 0.000000216 0.000000199 0.000000026 40 1 0.000000275 0.000000026 -0.000000163 41 1 0.000000579 0.000000880 0.000000352 42 1 0.000000737 0.000001036 0.000000385 43 1 0.000000299 0.000000323 0.000000074 44 1 -0.000000506 -0.000000212 0.000000139 45 1 -0.000000535 -0.000000244 0.000000137 46 1 0.000000868 0.000000090 -0.000000485 47 1 0.000000872 -0.000000344 -0.000000842 48 1 0.000000898 0.000000066 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000545 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 0.000000025 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= -1.73D-11 DEPred=-1.27D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.45141636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 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3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.902337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432202 4.456984 5 7 0 1.115170 11.191254 5.098503 6 7 0 2.098573 10.919092 5.979706 7 7 0 2.727753 12.578490 4.577374 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215554 11.981488 10 6 0 3.039446 11.775695 5.626270 11 6 0 1.508602 12.177250 4.271050 12 6 0 -0.112513 10.433352 5.107234 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352999 7.109449 3.452106 16 6 0 -1.469536 7.890081 5.802522 17 6 0 -2.182035 7.279766 8.045877 18 6 0 -0.861747 7.036276 7.768035 19 6 0 2.977920 4.697878 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373149 10.060943 22 6 0 0.817159 5.799522 10.912015 23 6 0 2.015258 5.289620 10.393450 24 6 0 2.268005 5.364663 9.017975 25 6 0 1.329343 5.937607 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740935 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809290 10.873661 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984009 11.826392 6.150788 33 1 0 0.881824 12.566885 3.480846 34 1 0 0.929524 8.011447 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732090 7.071784 8.952309 37 1 0 -1.024520 6.785524 10.479747 38 1 0 0.627225 5.750540 11.978822 39 1 0 3.196428 4.971455 8.617812 40 1 0 1.520083 5.990585 7.108875 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430105 10.843372 -0.980662 43 1 0 -1.602561 11.481863 0.373421 44 1 0 -0.937598 11.088650 4.821835 45 1 0 -0.264825 10.108358 6.138165 46 1 0 -0.464708 6.500486 3.634450 47 1 0 -2.240778 6.497985 3.633345 48 1 0 -1.355303 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904226 5.598979 2.832831 0.000000 6 N 5.897995 5.201972 6.229319 3.087742 1.348211 7 N 7.617662 5.368578 5.632447 4.462123 2.190074 8 N 2.554129 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690846 13.175352 9.030893 10.150119 10 C 7.183262 5.873624 6.196083 4.046333 2.079170 11 C 6.594928 4.059611 5.214800 3.773707 1.345978 12 C 4.082272 3.014365 5.819784 2.420189 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809501 5.599080 2.948701 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573504 12.272712 7.996029 9.149153 20 C 3.980823 7.627108 9.487870 4.765583 6.028471 21 C 4.697831 8.716325 10.843325 6.088779 7.024701 22 C 6.071533 9.943517 11.643308 6.976334 7.934513 23 C 6.761467 10.213688 11.229752 6.781303 7.979718 24 C 6.292358 9.306081 9.926475 5.622815 7.116211 25 C 4.977433 7.985135 8.984962 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681009 3.695383 32 H 7.961162 6.948730 6.857883 4.775333 3.121048 33 H 6.793467 3.460631 4.977424 4.253119 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051085 6.828123 37 H 4.422073 8.723767 11.369338 6.589992 7.276436 38 H 6.770049 10.806065 12.691771 7.998584 8.785115 39 H 7.118073 9.748722 9.769039 5.809881 7.443324 40 H 4.919144 7.364788 7.974903 3.631092 5.590394 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127526 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156933 2.309377 6.129583 3.357636 2.073868 45 H 3.483355 3.833425 6.766255 2.730058 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161663 47 H 3.466508 4.391131 6.573764 3.933045 5.952802 48 H 4.608318 3.474441 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401535 0.000000 9 N 9.149608 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902630 0.000000 11 C 2.202392 1.319530 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299054 4.401204 2.971500 10.015628 4.285086 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915864 3.170397 10.356445 6.767156 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986432 8.013302 2.305159 7.757095 7.302859 18 C 5.199796 7.333551 1.377326 6.859996 6.501427 19 C 8.212907 10.341302 6.483990 1.162038 9.051963 20 C 5.586511 7.825186 2.460863 5.391117 6.800053 21 C 6.496897 8.754496 3.730215 4.829993 7.667255 22 C 7.223551 9.472721 4.874597 3.508029 8.282047 23 C 7.153952 9.352113 5.086559 2.591445 8.114440 24 C 6.333362 8.483491 4.247803 3.510765 7.293842 25 C 5.497794 7.681081 2.867049 4.833027 6.595695 26 C 4.046125 4.374285 4.428893 11.355115 4.672009 27 C 4.424968 4.466751 5.189292 11.529598 4.794659 28 C 5.516533 5.054140 6.538651 12.845462 5.653715 29 C 6.208651 5.531386 7.209826 13.931132 6.336004 30 C 5.945522 5.452615 6.688143 13.797031 6.243174 31 C 4.932882 4.895907 5.361836 12.574544 5.461990 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201824 4.964697 1.937981 8.169618 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903582 3.348550 7.711436 8.154750 37 H 6.862250 9.081631 4.070839 5.633878 8.060637 38 H 8.054079 10.286620 5.833978 3.487586 9.081642 39 H 6.598430 8.626226 4.888260 3.493139 7.434491 40 H 5.089190 7.160130 2.518055 5.648465 6.162311 41 H 4.207375 4.510718 4.934046 10.724501 4.581883 42 H 7.157949 6.259520 8.283498 14.934049 7.164456 43 H 6.741330 6.134120 7.447120 14.706841 7.016194 44 H 3.253882 3.964112 4.089457 10.979831 4.115340 45 H 2.503607 4.182481 2.757607 9.222771 3.736343 46 H 5.620918 6.929867 2.987798 9.629766 6.638846 47 H 6.624316 7.908858 3.466988 10.530741 7.727014 48 H 6.082187 6.931859 4.177761 11.319919 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347423 8.967274 8.931531 8.917520 9.256029 20 C 7.363530 5.360686 5.283152 4.931260 5.474572 21 C 8.356883 6.405036 6.528725 6.143629 6.764496 22 C 9.233413 7.485463 7.595816 7.341335 7.878815 23 C 9.229297 7.676554 7.630752 7.540171 7.927117 24 C 8.337946 6.830255 6.598509 6.595055 6.865482 25 C 7.362421 5.630381 5.342181 5.233175 5.556335 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212202 6.617679 7.616829 33 H 1.081244 2.861085 3.568700 4.865853 5.897360 34 H 4.335539 2.645418 1.922152 2.490589 3.086363 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121788 5.739942 5.873586 4.948500 5.670586 37 H 8.604379 6.557615 6.819652 6.309627 7.042767 38 H 10.074184 8.348334 8.558681 8.273507 8.858488 39 H 8.582924 7.287357 6.940351 7.071510 7.207830 40 H 6.806483 5.139077 4.622449 4.606709 4.783138 41 H 3.970080 3.816286 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072336 4.697070 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734759 7.891975 7.003003 8.833036 7.088819 33 H 5.726392 7.627606 7.211634 11.268006 8.068060 34 H 2.449425 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627682 9.867903 44 H 3.387558 5.143021 5.010747 9.886218 6.130930 45 H 2.546515 3.913565 3.528524 8.130969 4.476559 46 H 2.764270 4.797622 4.187032 8.566517 5.081474 47 H 2.690367 4.481637 4.391714 9.422112 5.575195 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080046 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374745 8.153609 7.066761 28 C 10.089813 11.000320 10.734776 9.492237 8.429261 29 C 10.846838 11.857043 11.718215 10.530610 9.386344 30 C 10.325535 11.435312 11.459012 10.365930 9.133228 31 C 8.970768 10.103973 10.188216 9.146916 7.882896 32 H 7.861693 8.307910 8.037758 7.274571 6.769197 33 H 9.091103 10.051052 10.100859 9.189847 8.135210 34 H 5.119823 6.011382 5.855897 4.737734 3.548391 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683343 7.410344 6.424798 42 H 11.924514 12.923853 12.756461 11.548457 10.425895 43 H 11.052971 12.214991 12.322073 11.275182 10.009883 44 H 7.096863 8.254958 8.566855 7.787651 6.550973 45 H 5.418788 6.521226 6.821031 6.100096 4.907625 46 H 6.437412 7.422768 7.300720 6.143302 4.914372 47 H 6.772029 7.925772 8.079172 7.113915 5.803914 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471268 7.242272 7.251107 33 H 3.123104 3.608482 4.018155 4.037129 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203769 37 H 8.338183 9.148763 10.518073 11.161008 10.515361 38 H 10.058897 10.640913 12.026477 12.853657 12.385883 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895922 6.129904 7.470284 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737594 5.443676 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956620 4.914231 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692572 8.555315 5.240098 5.202169 37 H 9.137866 8.320793 9.275931 5.648720 6.813208 38 H 11.038840 9.063661 10.896925 7.035366 8.940035 39 H 9.445045 7.327800 9.457080 5.023234 8.080636 40 H 7.124030 6.406676 7.537750 2.760471 5.623173 41 H 3.368442 5.282090 4.153963 3.166231 4.518356 42 H 3.389593 8.028333 4.804123 6.929048 6.056312 43 H 2.135144 8.044030 4.123776 6.554277 4.566895 44 H 2.794774 5.150980 2.700690 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019469 46 H 4.247886 7.381620 6.215942 2.660787 3.061638 47 H 4.429021 8.571897 6.826818 3.898464 2.516648 48 H 3.068107 7.874331 5.718271 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814391 10.102522 7.348763 5.443094 42 H 11.085498 12.244306 13.925660 11.587176 9.496220 43 H 9.711949 11.159192 13.134129 11.549272 9.234250 44 H 6.034587 7.108898 9.064577 8.301788 6.104180 45 H 4.819500 5.519755 7.341635 6.672083 4.591756 46 H 5.809220 6.874062 8.448863 6.369910 4.033736 47 H 5.372338 6.959539 8.856134 7.532491 5.145954 48 H 6.701111 8.107869 9.919504 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153384551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3157 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3304 3029. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000066 -0.000001006 -0.000000759 2 9 -0.000000040 -0.000000149 -0.000000113 3 9 0.000000860 0.000001381 0.000000582 4 8 0.000000190 0.000000388 0.000000161 5 7 -0.000000445 0.000000119 0.000000611 6 7 -0.000000780 0.000000398 0.000000753 7 7 -0.000000771 0.000000627 0.000001021 8 7 0.000000124 -0.000000382 -0.000000285 9 7 -0.000000273 -0.000000179 0.000000015 10 6 -0.000000906 0.000000661 0.000001106 11 6 -0.000000703 0.000000649 0.000000833 12 6 -0.000000392 0.000000035 0.000000228 13 6 0.000000173 -0.000000048 0.000000046 14 6 0.000000252 -0.000000259 -0.000000361 15 6 0.000000741 -0.000000093 -0.000000587 16 6 -0.000000014 -0.000000460 -0.000000476 17 6 -0.000000190 -0.000001048 -0.000000687 18 6 -0.000000109 -0.000000646 -0.000000501 19 6 -0.000000143 -0.000000311 0.000000013 20 6 -0.000000151 -0.000000554 -0.000000395 21 6 -0.000000408 -0.000000839 -0.000000405 22 6 -0.000000574 -0.000000679 -0.000000301 23 6 -0.000000193 -0.000000365 -0.000000214 24 6 0.000000089 -0.000000080 -0.000000175 25 6 0.000000057 -0.000000151 -0.000000217 26 6 0.000000259 0.000000375 0.000000119 27 6 0.000000521 0.000000756 0.000000290 28 6 0.000000765 0.000000960 0.000000325 29 6 0.000000571 0.000000857 0.000000334 30 6 0.000000355 0.000000464 0.000000134 31 6 0.000000226 0.000000201 0.000000015 32 1 -0.000000951 0.000000786 0.000001265 33 1 -0.000000596 0.000000444 0.000000744 34 1 0.000000133 0.000000194 0.000000000 35 1 0.000000175 -0.000000413 -0.000000446 36 1 -0.000000369 -0.000001297 -0.000000869 37 1 -0.000000588 -0.000001148 -0.000000547 38 1 -0.000000645 -0.000000968 -0.000000358 39 1 0.000000258 0.000000210 0.000000017 40 1 0.000000311 0.000000029 -0.000000148 41 1 0.000000571 0.000000876 0.000000367 42 1 0.000000739 0.000001039 0.000000377 43 1 0.000000310 0.000000321 0.000000066 44 1 -0.000000507 -0.000000219 0.000000172 45 1 -0.000000512 -0.000000275 0.000000099 46 1 0.000000878 0.000000090 -0.000000474 47 1 0.000000878 -0.000000350 -0.000000844 48 1 0.000000889 0.000000059 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000027 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= -5.00D-12 DEPred=-4.90D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.28734272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.674962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973204 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191253 5.098503 6 7 0 2.098570 10.919094 5.979713 7 7 0 2.727765 12.578479 4.577372 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758851 4.215557 11.981487 10 6 0 3.039448 11.775691 5.626276 11 6 0 1.508613 12.177243 4.271046 12 6 0 -0.112512 10.433355 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182036 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697881 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112222 6.373132 10.060941 22 6 0 0.817152 5.799506 10.912012 23 6 0 2.015260 5.289623 10.393450 24 6 0 2.268014 5.364683 9.017977 25 6 0 1.329352 5.937626 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984009 11.826387 6.150798 33 1 0 0.881841 12.566874 3.480836 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732092 7.071780 8.952309 37 1 0 -1.024535 6.785491 10.479745 38 1 0 0.627212 5.750510 11.978818 39 1 0 3.196444 4.971489 8.617815 40 1 0 1.520098 5.990618 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430102 10.843366 -0.980665 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937595 11.088655 4.821833 45 1 0 -0.264825 10.108362 6.138164 46 1 0 -0.464713 6.500490 3.634449 47 1 0 -2.240783 6.497989 3.633349 48 1 0 -1.355311 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897995 5.201975 6.229331 3.087746 1.348211 7 N 7.617666 5.368584 5.632446 4.462116 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359408 9 N 9.344969 12.690847 13.175350 9.030892 10.150115 10 C 7.183262 5.873629 6.196093 4.046332 2.079170 11 C 6.594935 4.059616 5.214795 3.773700 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784344 4.085921 5.319629 19 C 8.185960 11.573505 12.272710 7.996028 9.149150 20 C 3.980823 7.627110 9.487869 4.765582 6.028470 21 C 4.697830 8.716332 10.843329 6.088785 7.024712 22 C 6.071532 9.943524 11.643312 6.976339 7.934522 23 C 6.761467 10.213690 11.229750 6.781302 7.979716 24 C 6.292359 9.306077 9.926468 5.622808 7.116196 25 C 4.977434 7.985130 8.984955 4.484007 6.091850 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948735 6.857897 4.775333 3.121048 33 H 6.793476 3.460637 4.977410 4.253109 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723780 11.369347 6.590002 7.276459 38 H 6.770049 10.806074 12.691777 7.998591 8.785132 39 H 7.118074 9.748714 9.769027 5.809870 7.443300 40 H 4.919146 7.364778 7.974890 3.631076 5.590365 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156941 2.309378 6.129583 3.357636 2.073869 45 H 3.483359 3.833425 6.766256 2.730058 2.039104 46 H 4.209354 4.649949 5.476541 2.608508 5.161662 47 H 3.466503 4.391131 6.573763 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401529 0.000000 9 N 9.149603 11.217064 7.629068 0.000000 10 C 1.320578 1.357134 5.698273 9.902619 0.000000 11 C 2.202393 1.319529 5.646974 11.309417 2.083590 12 C 2.426118 3.598539 3.370293 10.045091 3.464986 13 C 3.299057 4.401202 2.971500 10.015628 4.285087 14 C 4.598566 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915862 3.170399 10.356447 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986431 8.013305 2.305159 7.757096 7.302858 18 C 5.199793 7.333549 1.377326 6.859997 6.501424 19 C 8.212902 10.341292 6.483990 1.162038 9.051953 20 C 5.586508 7.825181 2.460863 5.391118 6.800047 21 C 6.496907 8.754507 3.730217 4.829993 7.667263 22 C 7.223558 9.472728 4.874598 3.508029 8.282053 23 C 7.153947 9.352104 5.086559 2.591445 8.114431 24 C 6.333344 8.483466 4.247802 3.510766 7.293817 25 C 5.497775 7.681057 2.867047 4.833027 6.595671 26 C 4.046131 4.374286 4.428893 11.355114 4.672014 27 C 4.424978 4.466749 5.189292 11.529597 4.794666 28 C 5.516543 5.054141 6.538650 12.845461 5.653724 29 C 6.208661 5.531390 7.209826 13.931131 6.336013 30 C 5.945530 5.452621 6.688143 13.797031 6.243183 31 C 4.932888 4.895911 5.361836 12.574545 5.461996 32 H 2.099364 2.149293 6.311782 9.590222 1.081614 33 H 3.231099 2.147082 6.148217 12.258987 3.143907 34 H 3.201825 4.964690 1.937980 8.169618 4.325849 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903586 3.348550 7.711438 8.154750 37 H 6.862269 9.081655 4.070842 5.633877 8.060658 38 H 8.054094 10.286637 5.833980 3.487586 9.081657 39 H 6.598402 8.626189 4.888258 3.493140 7.434455 40 H 5.089158 7.160091 2.518052 5.648465 6.162273 41 H 4.207384 4.510713 4.934044 10.724499 4.581889 42 H 7.157959 6.259525 8.283498 14.934048 7.164466 43 H 6.741337 6.134128 7.447121 14.706841 7.016203 44 H 3.253881 3.964114 4.089458 10.979833 4.115340 45 H 2.503604 4.182481 2.757607 9.222773 3.736341 46 H 5.620921 6.929861 2.987801 9.629769 6.638845 47 H 6.624317 7.908857 3.466988 10.530741 7.727013 48 H 6.082193 6.931858 4.177763 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654103 4.379654 4.269154 3.668532 4.344413 19 C 10.347417 8.967276 8.931531 8.917521 9.256031 20 C 7.363529 5.360689 5.283152 4.931260 5.474573 21 C 8.356896 6.405048 6.528732 6.143631 6.764494 22 C 9.233422 7.485473 7.595821 7.341337 7.878814 23 C 9.229293 7.676555 7.630752 7.540171 7.927119 24 C 8.337927 6.830247 6.598504 6.595054 6.865485 25 C 7.362402 5.630372 5.342175 5.233173 5.556338 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568696 4.865852 5.897356 34 H 4.335533 2.645418 1.922151 2.490588 3.086364 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121795 5.739948 5.873588 4.948500 5.670583 37 H 8.604404 6.557636 6.819664 6.309631 7.042764 38 H 10.074201 8.348349 8.558689 8.273510 8.858485 39 H 8.582894 7.287343 6.940341 7.071508 7.207835 40 H 6.806450 5.139059 4.622436 4.606706 4.783145 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094413 5.353370 44 H 2.733555 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549411 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734756 7.891972 7.002997 8.833023 7.088811 33 H 5.726393 7.627613 7.211636 11.268001 8.068059 34 H 2.449424 4.198629 3.183606 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143029 5.010752 9.886220 6.130934 45 H 2.546515 3.913570 3.528527 8.130971 4.476563 46 H 2.764271 4.797621 4.187033 8.566520 5.081476 47 H 2.690366 4.481632 4.391712 9.422113 5.575194 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037085 7.928971 6.716753 27 C 8.706956 9.616774 9.374744 8.153602 7.066754 28 C 10.089818 11.000324 10.734775 9.492230 8.429255 29 C 10.846844 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459012 10.365925 9.133222 31 C 8.970775 10.103978 10.188216 9.146911 7.882890 32 H 7.861699 8.307914 8.037746 7.274543 6.769170 33 H 9.091116 10.051062 10.100855 9.189830 8.135193 34 H 5.119828 6.011386 5.855897 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410337 6.424791 42 H 11.924519 12.923858 12.756460 11.548451 10.425888 43 H 11.052978 12.214996 12.322073 11.275177 10.009878 44 H 7.096876 8.254969 8.566858 7.787645 6.550966 45 H 5.418802 6.521238 6.821033 6.100089 4.907616 46 H 6.437411 7.422768 7.300723 6.143307 4.914377 47 H 6.772023 7.925767 8.079172 7.113920 5.803920 48 H 7.827755 8.929297 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242284 7.251116 33 H 3.123097 3.608469 4.018144 4.037122 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338194 9.148773 10.518083 11.161019 10.515372 38 H 10.058905 10.640921 12.026484 12.853665 12.385892 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129890 7.470271 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962565 5.409025 48 H 2.663566 3.188118 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956617 4.914223 0.000000 35 H 2.824333 7.117138 4.793908 3.491830 0.000000 36 H 7.844007 8.692569 8.555325 5.240098 5.202169 37 H 9.137878 8.320812 9.275957 5.648729 6.813212 38 H 11.038848 9.063674 10.896943 7.035372 8.940037 39 H 9.445035 7.327759 9.457051 5.023225 8.080633 40 H 7.124019 6.406636 7.537720 2.760455 5.623170 41 H 3.368442 5.282099 4.153949 3.166231 4.518356 42 H 3.389593 8.028347 4.804116 6.929047 6.056313 43 H 2.135144 8.044040 4.123778 6.554277 4.566895 44 H 2.794774 5.150979 2.700695 3.634143 2.571260 45 H 4.099359 4.583052 3.797436 2.546994 3.019467 46 H 4.247883 7.381621 6.215934 2.660788 3.061638 47 H 4.429020 8.571897 6.826816 3.898464 2.516649 48 H 3.068105 7.874336 5.718266 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301648 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102529 7.348751 5.443079 42 H 11.085499 12.244317 13.925668 11.587165 9.496209 43 H 9.711952 11.159204 13.134138 11.549263 9.234240 44 H 6.034595 7.108920 9.064594 8.301776 6.104164 45 H 4.819506 5.519778 7.341651 6.672070 4.591738 46 H 5.809218 6.874060 8.448862 6.369917 4.033746 47 H 5.372332 6.959529 8.856126 7.532499 5.145966 48 H 6.701108 8.107867 9.919503 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152825473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3465. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000137 -0.000001005 -0.000000753 2 9 0.000000008 -0.000000178 -0.000000127 3 9 0.000000949 0.000001357 0.000000523 4 8 0.000000273 0.000000319 0.000000098 5 7 -0.000000763 0.000000469 0.000000523 6 7 -0.000000586 0.000000236 0.000000739 7 7 -0.000000953 0.000000821 0.000001240 8 7 0.000000060 -0.000000374 -0.000000369 9 7 -0.000000244 -0.000000193 0.000000031 10 6 -0.000000740 0.000000668 0.000001006 11 6 -0.000000542 0.000000288 0.000000732 12 6 -0.000000434 -0.000000141 0.000000194 13 6 0.000000025 0.000000241 0.000000001 14 6 0.000000286 -0.000000234 -0.000000386 15 6 0.000000769 -0.000000100 -0.000000546 16 6 0.000000109 -0.000000508 -0.000000493 17 6 -0.000000220 -0.000001010 -0.000000749 18 6 -0.000000103 -0.000000678 -0.000000400 19 6 -0.000000323 -0.000000209 -0.000000135 20 6 -0.000000130 -0.000000557 -0.000000369 21 6 -0.000000396 -0.000000828 -0.000000469 22 6 -0.000000314 -0.000000789 -0.000000351 23 6 -0.000000225 -0.000000354 -0.000000149 24 6 0.000000024 -0.000000088 -0.000000040 25 6 0.000000095 -0.000000204 -0.000000169 26 6 0.000000286 0.000000350 0.000000125 27 6 0.000000523 0.000000756 0.000000288 28 6 0.000000593 0.000001020 0.000000435 29 6 0.000000642 0.000000832 0.000000290 30 6 0.000000384 0.000000439 0.000000141 31 6 0.000000175 0.000000244 0.000000080 32 1 -0.000000957 0.000000794 0.000001266 33 1 -0.000000575 0.000000429 0.000000783 34 1 0.000000165 0.000000131 0.000000095 35 1 0.000000152 -0.000000419 -0.000000451 36 1 -0.000000338 -0.000001310 -0.000000840 37 1 -0.000000597 -0.000001105 -0.000000547 38 1 -0.000000635 -0.000000940 -0.000000391 39 1 0.000000211 0.000000208 0.000000031 40 1 0.000000276 0.000000034 -0.000000170 41 1 0.000000584 0.000000880 0.000000351 42 1 0.000000735 0.000001034 0.000000393 43 1 0.000000302 0.000000321 0.000000078 44 1 -0.000000502 -0.000000208 0.000000125 45 1 -0.000000542 -0.000000251 0.000000166 46 1 0.000000868 0.000000087 -0.000000485 47 1 0.000000864 -0.000000347 -0.000000839 48 1 0.000000899 0.000000070 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 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= -3.46D-11 DEPred=-3.67D-12 R= 9.40D+00 Trust test= 9.40D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.45807659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 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-0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.575962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098573 10.919094 5.979705 7 7 0 2.727753 12.578492 4.577373 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039445 11.775698 5.626269 11 6 0 1.508602 12.177250 4.271048 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977920 4.697876 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373147 10.060943 22 6 0 0.817158 5.799520 10.912015 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268005 5.364663 9.017975 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984008 11.826396 6.150788 33 1 0 0.881824 12.566884 3.480844 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024521 6.785521 10.479747 38 1 0 0.627224 5.750537 11.978822 39 1 0 3.196428 4.971456 8.617812 40 1 0 1.520084 5.990587 7.108876 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430105 10.843370 -0.980662 43 1 0 -1.602561 11.481863 0.373421 44 1 0 -0.937598 11.088651 4.821835 45 1 0 -0.264824 10.108359 6.138165 46 1 0 -0.464708 6.500486 3.634450 47 1 0 -2.240778 6.497985 3.633346 48 1 0 -1.355303 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904226 5.598978 2.832831 0.000000 6 N 5.897996 5.201971 6.229319 3.087743 1.348211 7 N 7.617662 5.368577 5.632447 4.462123 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030893 10.150121 10 C 7.183262 5.873624 6.196084 4.046334 2.079170 11 C 6.594928 4.059610 5.214799 3.773707 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716326 10.843325 6.088780 7.024703 22 C 6.071533 9.943518 11.643309 6.976335 7.934516 23 C 6.761467 10.213688 11.229752 6.781303 7.979720 24 C 6.292358 9.306081 9.926475 5.622815 7.116212 25 C 4.977433 7.985134 8.984962 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681009 3.695383 32 H 7.961162 6.948730 6.857885 4.775335 3.121048 33 H 6.793466 3.460630 4.977422 4.253118 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422073 8.723769 11.369339 6.589993 7.276439 38 H 6.770049 10.806066 12.691771 7.998585 8.785119 39 H 7.118073 9.748721 9.769038 5.809881 7.443324 40 H 4.919144 7.364787 7.974902 3.631091 5.590393 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349191 2.553719 4.506499 5.761040 5.458654 44 H 4.156932 2.309377 6.129583 3.357636 2.073868 45 H 3.483355 3.833425 6.766255 2.730058 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933045 5.952802 48 H 4.608318 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149611 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902634 0.000000 11 C 2.202392 1.319529 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299054 4.401204 2.971501 10.015628 4.285087 14 C 4.598567 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356444 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986433 8.013303 2.305159 7.757095 7.302860 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212910 10.341306 6.483990 1.162038 9.051967 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496901 8.754500 3.730215 4.829993 7.667258 22 C 7.223554 9.472725 4.874597 3.508029 8.282051 23 C 7.153955 9.352116 5.086559 2.591445 8.114443 24 C 6.333364 8.483492 4.247803 3.510765 7.293844 25 C 5.497795 7.681082 2.867048 4.833027 6.595696 26 C 4.046125 4.374285 4.428893 11.355115 4.672009 27 C 4.424969 4.466751 5.189292 11.529598 4.794660 28 C 5.516533 5.054140 6.538651 12.845462 5.653716 29 C 6.208651 5.531385 7.209826 13.931132 6.336004 30 C 5.945522 5.452615 6.688143 13.797032 6.243174 31 C 4.932882 4.895906 5.361836 12.574545 5.461990 32 H 2.099364 2.149293 6.311790 9.590240 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201825 4.964698 1.937982 8.169618 4.325854 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903582 3.348550 7.711436 8.154751 37 H 6.862253 9.081635 4.070839 5.633878 8.060641 38 H 8.054083 10.286625 5.833978 3.487586 9.081647 39 H 6.598431 8.626227 4.888259 3.493139 7.434493 40 H 5.089190 7.160129 2.518055 5.648465 6.162311 41 H 4.207375 4.510719 4.934046 10.724501 4.581884 42 H 7.157949 6.259520 8.283498 14.934049 7.164456 43 H 6.741330 6.134120 7.447120 14.706841 7.016194 44 H 3.253882 3.964112 4.089457 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736343 46 H 5.620918 6.929867 2.987798 9.629765 6.638846 47 H 6.624317 7.908859 3.466987 10.530739 7.727014 48 H 6.082188 6.931859 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347425 8.967275 8.931531 8.917520 9.256029 20 C 7.363532 5.360687 5.283152 4.931260 5.474572 21 C 8.356886 6.405038 6.528726 6.143629 6.764495 22 C 9.233416 7.485464 7.595816 7.341335 7.878814 23 C 9.229300 7.676555 7.630752 7.540171 7.927117 24 C 8.337947 6.830255 6.598509 6.595055 6.865481 25 C 7.362422 5.630381 5.342181 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687253 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645418 1.922152 2.490589 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604383 6.557617 6.819653 6.309627 7.042766 38 H 10.074188 8.348336 8.558682 8.273507 8.858487 39 H 8.582924 7.287357 6.940350 7.071510 7.207829 40 H 6.806482 5.139076 4.622448 4.606709 4.783138 41 H 3.970079 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433381 6.173121 6.063915 43 H 5.035315 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734760 7.891976 7.003005 8.833040 7.088821 33 H 5.726392 7.627606 7.211635 11.268008 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776350 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627682 9.867903 44 H 3.387557 5.143021 5.010747 9.886219 6.130931 45 H 2.546515 3.913565 3.528524 8.130970 4.476560 46 H 2.764271 4.797622 4.187032 8.566516 5.081474 47 H 2.690367 4.481637 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153608 7.066761 28 C 10.089814 11.000321 10.734776 9.492236 8.429261 29 C 10.846839 11.857043 11.718215 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188216 9.146916 7.882895 32 H 7.861697 8.307915 8.037761 7.274574 6.769199 33 H 9.091105 10.051054 10.100860 9.189848 8.135210 34 H 5.119823 6.011382 5.855898 4.737734 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683344 7.410344 6.424798 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052972 12.214991 12.322073 11.275182 10.009882 44 H 7.096864 8.254959 8.566856 7.787651 6.550972 45 H 5.418789 6.521228 6.821032 6.100096 4.907625 46 H 6.437412 7.422767 7.300720 6.143301 4.914371 47 H 6.772028 7.925771 8.079171 7.113914 5.803914 48 H 7.827755 8.929297 8.928942 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636809 6.471270 7.242272 7.251107 33 H 3.123102 3.608480 4.018153 4.037127 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203769 37 H 8.338184 9.148764 10.518074 11.161009 10.515362 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153806 8.194046 9.479224 10.610476 10.587434 40 H 5.895921 6.129903 7.470283 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914231 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692573 8.555316 5.240098 5.202169 37 H 9.137867 8.320798 9.275934 5.648721 6.813209 38 H 11.038841 9.063667 10.896928 7.035367 8.940035 39 H 9.445044 7.327803 9.457080 5.023234 8.080635 40 H 7.124029 6.406677 7.537749 2.760470 5.623172 41 H 3.368442 5.282092 4.153962 3.166231 4.518356 42 H 3.389593 8.028334 4.804121 6.929047 6.056312 43 H 2.135144 8.044030 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700691 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546994 3.019470 46 H 4.247885 7.381621 6.215941 2.660786 3.061638 47 H 4.429021 8.571898 6.826817 3.898463 2.516648 48 H 3.068107 7.874332 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348762 5.443093 42 H 11.085498 12.244307 13.925661 11.587175 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234249 44 H 6.034586 7.108899 9.064579 8.301788 6.104179 45 H 4.819501 5.519757 7.341637 6.672083 4.591755 46 H 5.809220 6.874062 8.448862 6.369909 4.033736 47 H 5.372337 6.959538 8.856133 7.532490 5.145954 48 H 6.701111 8.107869 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152970037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2628 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3288 3006. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000001 -0.000001033 -0.000000751 2 9 0.000000022 -0.000000169 -0.000000143 3 9 0.000000875 0.000001375 0.000000573 4 8 0.000000243 0.000000406 0.000000061 5 7 -0.000000614 0.000000335 0.000000104 6 7 -0.000000623 0.000000240 0.000001229 7 7 -0.000001168 0.000000386 0.000000881 8 7 0.000000314 -0.000000460 -0.000000195 9 7 -0.000000209 -0.000000212 0.000000071 10 6 -0.000000782 0.000000824 0.000000977 11 6 -0.000000418 0.000000916 0.000000958 12 6 -0.000000473 -0.000000142 0.000000163 13 6 0.000000125 0.000000020 0.000000059 14 6 0.000000313 -0.000000254 -0.000000391 15 6 0.000000728 -0.000000097 -0.000000595 16 6 -0.000000292 -0.000000335 -0.000000610 17 6 -0.000000140 -0.000001029 -0.000000777 18 6 -0.000000184 -0.000000714 -0.000000261 19 6 -0.000000273 -0.000000244 -0.000000095 20 6 -0.000000146 -0.000000531 -0.000000477 21 6 -0.000000403 -0.000000845 -0.000000447 22 6 -0.000000501 -0.000000718 -0.000000305 23 6 -0.000000176 -0.000000365 -0.000000222 24 6 0.000000063 -0.000000069 -0.000000128 25 6 0.000000068 -0.000000165 -0.000000130 26 6 0.000000262 0.000000382 0.000000102 27 6 0.000000554 0.000000754 0.000000253 28 6 0.000000704 0.000000990 0.000000337 29 6 0.000000587 0.000000841 0.000000344 30 6 0.000000387 0.000000450 0.000000127 31 6 0.000000121 0.000000250 0.000000049 32 1 -0.000000963 0.000000750 0.000001288 33 1 -0.000000538 0.000000364 0.000000868 34 1 0.000000104 0.000000150 0.000000103 35 1 0.000000182 -0.000000415 -0.000000437 36 1 -0.000000354 -0.000001295 -0.000000882 37 1 -0.000000603 -0.000001148 -0.000000538 38 1 -0.000000655 -0.000000970 -0.000000367 39 1 0.000000247 0.000000225 0.000000021 40 1 0.000000318 0.000000036 -0.000000176 41 1 0.000000579 0.000000869 0.000000375 42 1 0.000000736 0.000001034 0.000000391 43 1 0.000000316 0.000000316 0.000000072 44 1 -0.000000488 -0.000000214 0.000000174 45 1 -0.000000504 -0.000000281 0.000000182 46 1 0.000000896 0.000000078 -0.000000468 47 1 0.000000872 -0.000000351 -0.000000838 48 1 0.000000891 0.000000063 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000057 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= 3.64D-11 DEPred=-3.58D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.09765824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.037436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686267 2 9 0 -2.017046 10.803563 2.800268 3 9 0 2.367681 9.393036 -0.053803 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115175 11.191256 5.098499 6 7 0 2.098574 10.919101 5.979709 7 7 0 2.727764 12.578482 4.577360 8 7 0 -0.485001 7.382062 6.489163 9 7 0 3.758848 4.215551 11.981487 10 6 0 3.039451 11.775698 5.626265 11 6 0 1.508612 12.177245 4.271038 12 6 0 -0.112509 10.433357 5.107233 13 6 0 -0.056900 9.194244 4.173446 14 6 0 -1.349254 8.335519 4.372095 15 6 0 -1.353003 7.109454 3.452111 16 6 0 -1.469537 7.890088 5.802526 17 6 0 -2.182037 7.279765 8.045879 18 6 0 -0.861747 7.036278 7.768038 19 6 0 2.977920 4.697876 11.268854 20 6 0 0.125390 6.445014 8.681241 21 6 0 -0.112228 6.373119 10.060941 22 6 0 0.817145 5.799493 10.912012 23 6 0 2.015258 5.289619 10.393451 24 6 0 2.268017 5.364691 9.017980 25 6 0 1.329355 5.937636 8.174895 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174572 9.305662 1.964305 28 6 0 1.282518 9.740927 0.652590 29 6 0 0.310022 10.521384 0.047564 30 6 0 -0.809292 10.873659 0.794003 31 6 0 -0.914875 10.437471 2.104077 32 1 0 3.984013 11.826396 6.150786 33 1 0 0.881838 12.566872 3.480828 34 1 0 0.929523 8.011450 5.323504 35 1 0 -2.212378 8.964082 4.134462 36 1 0 -2.732094 7.071781 8.952309 37 1 0 -1.024545 6.785470 10.479745 38 1 0 0.627200 5.750487 11.978817 39 1 0 3.196451 4.971505 8.617818 40 1 0 1.520106 5.990636 7.108884 41 1 0 1.954788 8.699933 2.408055 42 1 0 0.430101 10.843363 -0.980665 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937594 11.088655 4.821837 45 1 0 -0.264818 10.108363 6.138166 46 1 0 -0.464713 6.500490 3.634452 47 1 0 -2.240783 6.497991 3.633353 48 1 0 -1.355311 7.415913 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431372 3.904226 5.598980 2.832830 0.000000 6 N 5.898001 5.201973 6.229330 3.087749 1.348211 7 N 7.617670 5.368577 5.632441 4.462117 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359412 9 N 9.344969 12.690848 13.175352 9.030894 10.150123 10 C 7.183269 5.873625 6.196089 4.046335 2.079170 11 C 6.594937 4.059610 5.214793 3.773702 1.345978 12 C 4.082278 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714100 3.809500 5.599077 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936183 4.251365 17 C 1.713962 6.321455 9.527365 4.987030 5.904102 18 C 2.541439 6.340811 8.784345 4.085922 5.319635 19 C 8.185960 11.573506 12.272712 7.996029 9.149158 20 C 3.980823 7.627111 9.487871 4.765584 6.028477 21 C 4.697830 8.716337 10.843334 6.088790 7.024728 22 C 6.071532 9.943528 11.643316 6.976344 7.934537 23 C 6.761468 10.213691 11.229752 6.781304 7.979724 24 C 6.292359 9.306075 9.926466 5.622806 7.116196 25 C 4.977435 7.985128 8.984953 4.484004 6.091849 26 C 5.256066 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342795 3.606130 4.791650 4.725794 31 C 5.591027 1.354064 4.064782 3.681010 3.695383 32 H 7.961168 6.948731 6.857892 4.775336 3.121048 33 H 6.793475 3.460629 4.977407 4.253109 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280771 6.221133 3.353831 4.118529 36 H 2.449561 7.230843 10.606883 6.051087 6.828134 37 H 4.422072 8.723788 11.369354 6.590010 7.276480 38 H 6.770048 10.806080 12.691783 7.998597 8.785151 39 H 7.118075 9.748709 9.769023 5.809865 7.443294 40 H 4.919147 7.364773 7.974885 3.631068 5.590355 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127527 43 H 7.349193 2.553719 4.506499 5.761040 5.458655 44 H 4.156938 2.309379 6.129586 3.357636 2.073869 45 H 3.483364 3.833427 6.766255 2.730056 2.039104 46 H 4.209353 4.649950 5.476540 2.608508 5.161663 47 H 3.466501 4.391132 6.573761 3.933046 5.952802 48 H 4.608313 3.474439 4.879194 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401534 0.000000 9 N 9.149614 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902636 0.000000 11 C 2.202393 1.319529 5.646977 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299059 4.401201 2.971501 10.015629 4.285088 14 C 4.598569 5.887864 2.477497 10.048368 5.715637 15 C 5.728486 6.915860 3.170399 10.356445 6.767158 16 C 4.683774 6.410882 1.303407 8.889195 5.954830 17 C 5.986440 8.013312 2.305159 7.757096 7.302868 18 C 5.199803 7.333557 1.377326 6.859997 6.501434 19 C 8.212914 10.341306 6.483990 1.162038 9.051969 20 C 5.586519 7.825191 2.460862 5.391118 6.800060 21 C 6.496927 8.754527 3.730218 4.829993 7.667286 22 C 7.223578 9.472749 4.874598 3.508028 8.282076 23 C 7.153959 9.352117 5.086559 2.591445 8.114446 24 C 6.333346 8.483469 4.247801 3.510766 7.293822 25 C 5.497776 7.681058 2.867046 4.833027 6.595673 26 C 4.046131 4.374281 4.428894 11.355116 4.672011 27 C 4.424978 4.466745 5.189292 11.529599 4.794664 28 C 5.516542 5.054134 6.538651 12.845463 5.653720 29 C 6.208658 5.531381 7.209827 13.931133 6.336008 30 C 5.945527 5.452612 6.688143 13.797033 6.243177 31 C 4.932886 4.895904 5.361837 12.574546 5.461992 32 H 2.099364 2.149293 6.311790 9.590242 1.081614 33 H 3.231099 2.147082 6.148218 12.258995 3.143907 34 H 3.201831 4.964694 1.937981 8.169619 4.325855 35 H 5.080487 6.137186 3.321331 10.944400 6.141040 36 H 6.853728 8.903594 3.348550 7.711439 8.154761 37 H 6.862296 9.081682 4.070844 5.633877 8.060688 38 H 8.054118 10.286664 5.833981 3.487585 9.081686 39 H 6.598398 8.626185 4.888256 3.493140 7.434452 40 H 5.089149 7.160081 2.518050 5.648465 6.162265 41 H 4.207386 4.510712 4.934045 10.724501 4.581889 42 H 7.157956 6.259516 8.283498 14.934050 7.164460 43 H 6.741334 6.134118 7.447121 14.706843 7.016196 44 H 3.253880 3.964115 4.089456 10.979833 4.115340 45 H 2.503603 4.182481 2.757607 9.222773 3.736340 46 H 5.620924 6.929860 2.987801 9.629767 6.638847 47 H 6.624321 7.908855 3.466988 10.530739 7.727015 48 H 6.082194 6.931855 4.177763 11.319920 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519974 1.503001 2.479399 17 C 7.201084 4.781603 4.814267 3.912139 4.671082 18 C 6.654108 4.379656 4.269156 3.668532 4.344412 19 C 10.347427 8.967277 8.931532 8.917521 9.256029 20 C 7.363536 5.360691 5.283154 4.931261 5.474571 21 C 8.356911 6.405057 6.528737 6.143633 6.764492 22 C 9.233438 7.485480 7.595826 7.341338 7.878812 23 C 9.229302 7.676557 7.630753 7.540171 7.927117 24 C 8.337928 6.830243 6.598502 6.595053 6.865485 25 C 7.362401 5.630367 5.342172 5.233172 5.556339 26 C 3.298429 2.513576 1.523527 2.534454 2.996351 27 C 3.698457 3.578585 2.531648 3.620542 3.664087 28 C 4.368058 4.719047 3.806486 4.768240 4.659178 29 C 4.692145 5.078044 4.349579 5.121793 5.098809 30 C 4.377418 4.391278 3.848008 4.420006 4.640086 31 C 3.687251 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617681 7.616832 33 H 1.081243 2.861085 3.568693 4.865848 5.897352 34 H 4.335536 2.645418 1.922151 2.490587 3.086363 35 H 4.918215 2.741259 2.168082 1.093866 2.154942 36 H 8.121801 5.739950 5.873589 4.948499 5.670581 37 H 8.604426 6.557649 6.819672 6.309634 7.042761 38 H 10.074222 8.348360 8.558696 8.273511 8.858483 39 H 8.582889 7.287335 6.940336 7.071506 7.207836 40 H 6.806440 5.139047 4.622429 4.606704 4.783147 41 H 3.970073 3.816286 2.721735 3.860951 3.815909 42 H 5.524745 6.125768 5.433381 6.173121 6.063913 43 H 5.035314 5.072337 4.697070 5.094412 5.353370 44 H 2.733557 1.091619 2.187425 2.819838 4.228800 45 H 3.303254 1.091623 2.176917 2.727267 4.170431 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156200 3.761361 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754904 10.299055 6.765071 27 C 4.871047 7.235787 6.555915 10.538424 7.375725 28 C 6.125460 8.527671 7.908389 11.874839 8.755640 29 C 6.573442 8.982844 8.551300 12.920846 9.549412 30 C 5.867105 8.209154 7.960240 12.736003 9.093682 31 C 4.524968 6.847030 6.606921 11.493039 7.764081 32 H 6.734762 7.891984 7.003009 8.833043 7.088826 33 H 5.726391 7.627615 7.211639 11.268008 8.068064 34 H 2.449424 4.198630 3.183608 7.107946 3.791405 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603489 2.937946 37 H 4.826445 2.740040 2.728142 4.582627 2.161683 38 H 6.864457 5.069370 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776350 6.912614 42 H 7.638203 10.049925 9.628218 13.939480 10.620299 43 H 6.511047 8.766985 8.659816 13.627684 9.867905 44 H 3.387558 5.143027 5.010751 9.886220 6.130933 45 H 2.546517 3.913574 3.528529 8.130971 4.476564 46 H 2.764271 4.797620 4.187032 8.566518 5.081474 47 H 2.690366 4.481630 4.391710 9.422110 5.575192 48 H 3.434141 5.704548 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037225 9.080056 9.037086 7.928969 6.716751 27 C 8.706961 9.616779 9.374745 8.153600 7.066752 28 C 10.089823 11.000329 10.734776 9.492228 8.429253 29 C 10.846848 11.857051 11.718215 10.530602 9.386336 30 C 10.325546 11.435321 11.459013 10.365923 9.133220 31 C 8.970780 10.103983 10.188218 9.146909 7.882888 32 H 7.861726 8.307942 8.037764 7.274550 6.769175 33 H 9.091129 10.051075 10.100862 9.189829 8.135190 34 H 5.119833 6.011390 5.855899 4.737727 3.548381 35 H 6.800506 8.070182 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283898 4.287893 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261555 9.056715 8.683343 7.410335 6.424788 42 H 11.924524 12.923862 12.756461 11.548449 10.425886 43 H 11.052982 12.215000 12.322074 11.275175 10.009875 44 H 7.096881 8.254974 8.566857 7.787640 6.550959 45 H 5.418810 6.521244 6.821033 6.100083 4.907609 46 H 6.437409 7.422765 7.300721 6.143307 4.914378 47 H 6.772018 7.925762 8.079169 7.113920 5.803921 48 H 7.827753 8.929296 8.928943 7.816097 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242277 7.251110 33 H 3.123092 3.608466 4.018140 4.037115 3.598045 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994119 5.048804 4.095583 36 H 7.295108 8.311706 9.598270 10.022411 9.203771 37 H 8.338202 9.148781 10.518091 11.161026 10.515380 38 H 10.058911 10.640927 12.026491 12.853671 12.385898 39 H 8.153791 8.194031 9.479208 10.610461 10.587421 40 H 5.895903 6.129884 7.470265 8.476687 8.315511 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035608 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320655 3.653167 4.737589 5.443672 5.226039 47 H 4.006114 4.725821 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238666 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107728 4.159383 0.000000 34 H 4.433068 4.956624 4.914224 0.000000 35 H 2.824332 7.117139 4.793903 3.491829 0.000000 36 H 7.844007 8.692582 8.555328 5.240099 5.202169 37 H 9.137885 8.320846 9.275976 5.648737 6.813216 38 H 11.038855 9.063709 10.896961 7.035378 8.940040 39 H 9.445031 7.327758 9.457045 5.023220 8.080631 40 H 7.124013 6.406629 7.537709 2.760446 5.623167 41 H 3.368442 5.282098 4.153948 3.166231 4.518355 42 H 3.389593 8.028339 4.804110 6.929047 6.056312 43 H 2.135144 8.044033 4.123770 6.554277 4.566895 44 H 2.794777 5.150979 2.700697 3.634142 2.571258 45 H 4.099361 4.583052 3.797437 2.546992 3.019470 46 H 4.247883 7.381624 6.215930 2.660787 3.061638 47 H 4.429020 8.571899 6.826811 3.898462 2.516649 48 H 3.068105 7.874336 5.718261 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308842 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298467 4.957222 4.301648 0.000000 40 H 4.759022 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814407 10.102535 7.348746 5.443072 42 H 11.085499 12.244324 13.925674 11.587161 9.496203 43 H 9.711952 11.159211 13.134144 11.549259 9.234235 44 H 6.034593 7.108930 9.064601 8.301767 6.104152 45 H 4.819511 5.519792 7.341661 6.672059 4.591724 46 H 5.809216 6.874057 8.448858 6.369918 4.033749 47 H 5.372329 6.959523 8.856120 7.532501 5.145970 48 H 6.701107 8.107866 9.919501 8.081781 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773788 0.000000 46 H 3.492217 6.400042 6.061608 4.762852 4.396053 47 H 4.894152 6.877866 5.989446 4.917824 4.818020 48 H 3.550421 5.136695 4.551161 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151105709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2800 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000208 -0.000000987 -0.000000742 2 9 -0.000000060 -0.000000159 -0.000000085 3 9 0.000000954 0.000001359 0.000000517 4 8 0.000000254 0.000000243 0.000000228 5 7 -0.000000803 0.000000196 0.000001081 6 7 -0.000000653 0.000000471 0.000000202 7 7 -0.000000438 0.000001138 0.000001521 8 7 -0.000000169 -0.000000244 -0.000000585 9 7 -0.000000350 -0.000000129 -0.000000066 10 6 -0.000000861 0.000000472 0.000001087 11 6 -0.000000770 -0.000000115 0.000000645 12 6 -0.000000329 -0.000000037 0.000000248 13 6 0.000000025 0.000000284 -0.000000003 14 6 0.000000251 -0.000000217 -0.000000342 15 6 0.000000797 -0.000000116 -0.000000533 16 6 0.000000490 -0.000000708 -0.000000267 17 6 -0.000000343 -0.000001017 -0.000000662 18 6 -0.000000049 -0.000000592 -0.000000702 19 6 -0.000000107 -0.000000332 0.000000057 20 6 -0.000000129 -0.000000583 -0.000000241 21 6 -0.000000416 -0.000000830 -0.000000424 22 6 -0.000000380 -0.000000750 -0.000000352 23 6 -0.000000276 -0.000000340 -0.000000101 24 6 0.000000059 -0.000000105 -0.000000107 25 6 0.000000097 -0.000000179 -0.000000309 26 6 0.000000279 0.000000318 0.000000135 27 6 0.000000488 0.000000755 0.000000337 28 6 0.000000622 0.000001002 0.000000451 29 6 0.000000637 0.000000843 0.000000261 30 6 0.000000364 0.000000447 0.000000132 31 6 0.000000296 0.000000196 0.000000072 32 1 -0.000000963 0.000000834 0.000001237 33 1 -0.000000714 0.000000555 0.000000565 34 1 0.000000201 0.000000191 -0.000000010 35 1 0.000000133 -0.000000417 -0.000000466 36 1 -0.000000345 -0.000001311 -0.000000816 37 1 -0.000000571 -0.000001101 -0.000000567 38 1 -0.000000617 -0.000000936 -0.000000384 39 1 0.000000231 0.000000189 0.000000030 40 1 0.000000252 0.000000031 -0.000000134 41 1 0.000000573 0.000000898 0.000000337 42 1 0.000000737 0.000001040 0.000000379 43 1 0.000000288 0.000000331 0.000000070 44 1 -0.000000534 -0.000000185 0.000000100 45 1 -0.000000539 -0.000000226 0.000000057 46 1 0.000000835 0.000000107 -0.000000497 47 1 0.000000862 -0.000000349 -0.000000845 48 1 0.000000900 0.000000066 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000069 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.00D-12 DEPred=-9.04D-12 R= 5.53D-01 Trust test= 5.53D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.27817855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 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0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.205570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686264 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367686 9.393047 -0.053800 4 8 0 1.083265 8.432203 4.456983 5 7 0 1.115170 11.191253 5.098504 6 7 0 2.098571 10.919091 5.979709 7 7 0 2.727755 12.578489 4.577379 8 7 0 -0.485002 7.382055 6.489158 9 7 0 3.758849 4.215555 11.981487 10 6 0 3.039445 11.775694 5.626275 11 6 0 1.508605 12.177248 4.271051 12 6 0 -0.112514 10.433352 5.107233 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349254 8.335514 4.372090 15 6 0 -1.352999 7.109450 3.452106 16 6 0 -1.469536 7.890081 5.802521 17 6 0 -2.182035 7.279766 8.045876 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977922 4.697880 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373149 10.060942 22 6 0 0.817160 5.799524 10.912014 23 6 0 2.015259 5.289622 10.393450 24 6 0 2.268005 5.364663 9.017974 25 6 0 1.329343 5.937608 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305666 1.964306 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310024 10.521390 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914875 10.437470 2.104077 32 1 0 3.984006 11.826391 6.150796 33 1 0 0.881830 12.566882 3.480845 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732090 7.071784 8.952309 37 1 0 -1.024519 6.785524 10.479747 38 1 0 0.627226 5.750542 11.978822 39 1 0 3.196428 4.971455 8.617811 40 1 0 1.520083 5.990586 7.108874 41 1 0 1.954792 8.699938 2.408055 42 1 0 0.430104 10.843371 -0.980663 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937598 11.088651 4.821833 45 1 0 -0.264828 10.108358 6.138164 46 1 0 -0.464709 6.500486 3.634449 47 1 0 -2.240779 6.497986 3.633344 48 1 0 -1.355304 7.415909 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431363 3.904227 5.598980 2.832830 0.000000 6 N 5.897993 5.201972 6.229322 3.087742 1.348211 7 N 7.617661 5.368581 5.632452 4.462122 2.190075 8 N 2.554129 5.259444 7.415673 2.773446 4.359410 9 N 9.344968 12.690846 13.175352 9.030893 10.150116 10 C 7.183259 5.873627 6.196089 4.046334 2.079170 11 C 6.594928 4.059613 5.214799 3.773705 1.345978 12 C 4.082271 3.014364 5.819784 2.420189 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527365 4.987028 5.904091 18 C 2.541439 6.340808 8.784344 4.085920 5.319626 19 C 8.185959 11.573503 12.272712 7.996028 9.149151 20 C 3.980823 7.627107 9.487870 4.765582 6.028468 21 C 4.697831 8.716324 10.843325 6.088779 7.024698 22 C 6.071533 9.943517 11.643308 6.976334 7.934510 23 C 6.761467 10.213687 11.229752 6.781302 7.979716 24 C 6.292358 9.306080 9.926475 5.622815 7.116208 25 C 4.977433 7.985134 8.984962 4.484014 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961159 6.948733 6.857891 4.775334 3.121048 33 H 6.793468 3.460634 4.977420 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828121 37 H 4.422073 8.723767 11.369337 6.589991 7.276434 38 H 6.770049 10.806064 12.691770 7.998583 8.785113 39 H 7.118074 9.748721 9.769039 5.809881 7.443322 40 H 4.919144 7.364787 7.974903 3.631092 5.590392 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156934 2.309376 6.129582 3.357636 2.073868 45 H 3.483353 3.833423 6.766256 2.730059 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161663 47 H 3.466508 4.391130 6.573763 3.933046 5.952801 48 H 4.608317 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409649 6.401533 0.000000 9 N 9.149604 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902624 0.000000 11 C 2.202392 1.319530 5.646976 11.309420 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299054 4.401205 2.971500 10.015627 4.285087 14 C 4.598565 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170397 10.356446 6.767157 16 C 4.683768 6.410881 1.303407 8.889195 5.954827 17 C 5.986428 8.013300 2.305159 7.757095 7.302855 18 C 5.199792 7.333548 1.377326 6.859997 6.501424 19 C 8.212903 10.341297 6.483990 1.162038 9.051957 20 C 5.586507 7.825182 2.460863 5.391117 6.800048 21 C 6.496893 8.754492 3.730215 4.829993 7.667249 22 C 7.223546 9.472716 4.874597 3.508029 8.282041 23 C 7.153948 9.352108 5.086559 2.591445 8.114434 24 C 6.333358 8.483486 4.247803 3.510765 7.293837 25 C 5.497790 7.681077 2.867049 4.833027 6.595690 26 C 4.046126 4.374288 4.428893 11.355114 4.672012 27 C 4.424971 4.466754 5.189292 11.529598 4.794663 28 C 5.516536 5.054145 6.538650 12.845462 5.653721 29 C 6.208654 5.531391 7.209826 13.931132 6.336010 30 C 5.945525 5.452620 6.688142 13.797031 6.243179 31 C 4.932883 4.895911 5.361836 12.574544 5.461993 32 H 2.099364 2.149293 6.311786 9.590228 1.081614 33 H 3.231099 2.147082 6.148219 12.258989 3.143907 34 H 3.201822 4.964695 1.937981 8.169617 4.325851 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853715 8.903579 3.348550 7.711437 8.154746 37 H 6.862245 9.081627 4.070839 5.633878 8.060631 38 H 8.054074 10.286615 5.833978 3.487586 9.081636 39 H 6.598427 8.626222 4.888260 3.493139 7.434487 40 H 5.089187 7.160127 2.518055 5.648466 6.162308 41 H 4.207377 4.510720 4.934045 10.724501 4.581887 42 H 7.157953 6.259526 8.283498 14.934049 7.164462 43 H 6.741332 6.134126 7.447120 14.706840 7.016199 44 H 3.253882 3.964112 4.089458 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736343 46 H 5.620917 6.929867 2.987798 9.629766 6.638846 47 H 6.624316 7.908859 3.466988 10.530742 7.727014 48 H 6.082187 6.931861 4.177761 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543793 1.564304 0.000000 15 C 5.877247 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347419 8.967274 8.931531 8.917521 9.256030 20 C 7.363528 5.360686 5.283151 4.931260 5.474572 21 C 8.356881 6.405036 6.528725 6.143629 6.764496 22 C 9.233410 7.485463 7.595815 7.341335 7.878815 23 C 9.229294 7.676554 7.630751 7.540171 7.927118 24 C 8.337942 6.830255 6.598509 6.595055 6.865482 25 C 7.362418 5.630381 5.342181 5.233175 5.556335 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368064 4.719046 3.806485 4.768240 4.659180 29 C 4.692152 5.078043 4.349578 5.121793 5.098811 30 C 4.377424 4.391277 3.848007 4.420006 4.640087 31 C 3.687256 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212203 6.617679 7.616830 33 H 1.081244 2.861085 3.568699 4.865853 5.897360 34 H 4.335537 2.645418 1.922152 2.490589 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154941 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604377 6.557615 6.819652 6.309627 7.042767 38 H 10.074181 8.348333 8.558680 8.273507 8.858488 39 H 8.582920 7.287357 6.940350 7.071510 7.207830 40 H 6.806479 5.139078 4.622449 4.606709 4.783139 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524752 6.125767 5.433380 6.173121 6.063915 43 H 5.035319 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573442 8.982842 8.551298 12.920845 9.549410 30 C 5.867105 8.209151 7.960237 12.736001 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734758 7.891970 7.002998 8.833028 7.088813 33 H 5.726392 7.627606 7.211634 11.268002 8.068058 34 H 2.449425 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628217 13.939479 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387559 5.143023 5.010749 9.886219 6.130932 45 H 2.546514 3.913564 3.528524 8.130970 4.476560 46 H 2.764270 4.797622 4.187033 8.566518 5.081474 47 H 2.690367 4.481637 4.391714 9.422113 5.575195 48 H 3.434141 5.704551 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037084 7.928976 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000320 10.734776 9.492236 8.429261 29 C 10.846838 11.857042 11.718214 10.530610 9.386344 30 C 10.325535 11.435311 11.459011 10.365929 9.133227 31 C 8.970768 10.103972 10.188216 9.146916 7.882895 32 H 7.861686 8.307902 8.037750 7.274565 6.769192 33 H 9.091102 10.051050 10.100856 9.189844 8.135207 34 H 5.119822 6.011381 5.855897 4.737734 3.548391 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683343 7.410344 6.424798 42 H 11.924514 12.923853 12.756460 11.548457 10.425894 43 H 11.052971 12.214990 12.322072 11.275182 10.009882 44 H 7.096864 8.254959 8.566856 7.787652 6.550974 45 H 5.418788 6.521226 6.821032 6.100097 4.907626 46 H 6.437413 7.422769 7.300721 6.143302 4.914372 47 H 6.772030 7.925773 8.079173 7.113916 5.803915 48 H 7.827756 8.929298 8.928943 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636813 6.471275 7.242279 7.251112 33 H 3.123103 3.608478 4.018153 4.037128 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338182 9.148763 10.518073 11.161008 10.515360 38 H 10.058896 10.640913 12.026476 12.853656 12.385882 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895922 6.129904 7.470284 8.476704 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725823 5.640501 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956619 4.914228 0.000000 35 H 2.824332 7.117139 4.793908 3.491831 0.000000 36 H 7.844004 8.692566 8.555316 5.240098 5.202169 37 H 9.137865 8.320786 9.275931 5.648720 6.813208 38 H 11.038839 9.063653 10.896923 7.035365 8.940035 39 H 9.445044 7.327795 9.457076 5.023234 8.080636 40 H 7.124030 6.406673 7.537748 2.760471 5.623173 41 H 3.368442 5.282095 4.153959 3.166232 4.518356 42 H 3.389593 8.028341 4.804123 6.929048 6.056312 43 H 2.135144 8.044036 4.123779 6.554277 4.566894 44 H 2.794772 5.150980 2.700691 3.634143 2.571260 45 H 4.099358 4.583054 3.797435 2.546995 3.019468 46 H 4.247885 7.381621 6.215941 2.660788 3.061638 47 H 4.429020 8.571897 6.826818 3.898464 2.516648 48 H 3.068106 7.874333 5.718271 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814391 10.102522 7.348763 5.443093 42 H 11.085498 12.244306 13.925660 11.587176 9.496220 43 H 9.711949 11.159191 13.134128 11.549272 9.234250 44 H 6.034588 7.108899 9.064578 8.301789 6.104181 45 H 4.819499 5.519755 7.341635 6.672084 4.591757 46 H 5.809220 6.874063 8.448864 6.369910 4.033736 47 H 5.372338 6.959540 8.856135 7.532491 5.145954 48 H 6.701111 8.107869 9.919504 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966550 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773788 0.000000 46 H 3.492222 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989445 4.917824 4.818018 48 H 3.550421 5.136696 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153836268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000075 -0.000001007 -0.000000783 2 9 -0.000000041 -0.000000142 -0.000000154 3 9 0.000000847 0.000001386 0.000000589 4 8 0.000000143 0.000000422 0.000000129 5 7 -0.000000044 0.000000014 0.000000299 6 7 -0.000000937 0.000000449 0.000001085 7 7 -0.000000844 0.000000407 0.000000632 8 7 0.000000159 -0.000000404 -0.000000211 9 7 -0.000000204 -0.000000207 0.000000077 10 6 -0.000001011 0.000000622 0.000001140 11 6 -0.000000899 0.000001098 0.000001100 12 6 -0.000000362 0.000000029 0.000000213 13 6 0.000000186 -0.000000128 0.000000045 14 6 0.000000223 -0.000000304 -0.000000378 15 6 0.000000724 -0.000000090 -0.000000594 16 6 -0.000000074 -0.000000379 -0.000000536 17 6 -0.000000154 -0.000001038 -0.000000669 18 6 -0.000000088 -0.000000680 -0.000000457 19 6 -0.000000394 -0.000000189 -0.000000212 20 6 -0.000000156 -0.000000559 -0.000000429 21 6 -0.000000400 -0.000000831 -0.000000376 22 6 -0.000000485 -0.000000724 -0.000000318 23 6 -0.000000096 -0.000000403 -0.000000186 24 6 0.000000065 -0.000000072 -0.000000074 25 6 0.000000103 -0.000000192 -0.000000174 26 6 0.000000303 0.000000399 0.000000110 27 6 0.000000512 0.000000762 0.000000292 28 6 0.000000786 0.000000951 0.000000305 29 6 0.000000557 0.000000865 0.000000356 30 6 0.000000342 0.000000469 0.000000155 31 6 0.000000218 0.000000204 -0.000000024 32 1 -0.000000927 0.000000765 0.000001264 33 1 -0.000000522 0.000000410 0.000000840 34 1 0.000000128 0.000000184 0.000000004 35 1 0.000000190 -0.000000439 -0.000000428 36 1 -0.000000371 -0.000001305 -0.000000868 37 1 -0.000000598 -0.000001140 -0.000000539 38 1 -0.000000662 -0.000000954 -0.000000375 39 1 0.000000227 0.000000218 0.000000009 40 1 0.000000314 0.000000023 -0.000000153 41 1 0.000000572 0.000000868 0.000000371 42 1 0.000000740 0.000001036 0.000000376 43 1 0.000000315 0.000000318 0.000000064 44 1 -0.000000464 -0.000000254 0.000000205 45 1 -0.000000513 -0.000000255 0.000000126 46 1 0.000000888 0.000000085 -0.000000471 47 1 0.000000892 -0.000000342 -0.000000848 48 1 0.000000888 0.000000053 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000057 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.73D-11 DEPred=-1.21D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.33648135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-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 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.042339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686267 2 9 0 -2.017048 10.803559 2.800266 3 9 0 2.367686 9.393043 -0.053799 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115171 11.191256 5.098501 6 7 0 2.098572 10.919099 5.979708 7 7 0 2.727758 12.578486 4.577365 8 7 0 -0.485001 7.382059 6.489160 9 7 0 3.758848 4.215551 11.981487 10 6 0 3.039447 11.775697 5.626267 11 6 0 1.508604 12.177250 4.271046 12 6 0 -0.112512 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173446 14 6 0 -1.349254 8.335516 4.372093 15 6 0 -1.353000 7.109451 3.452109 16 6 0 -1.469536 7.890084 5.802524 17 6 0 -2.182035 7.279767 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977920 4.697875 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112220 6.373137 10.060942 22 6 0 0.817154 5.799510 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268010 5.364673 9.017977 25 6 0 1.329348 5.937618 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964307 28 6 0 1.282522 9.740932 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984010 11.826394 6.150785 33 1 0 0.881828 12.566881 3.480839 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964077 4.134459 36 1 0 -2.732091 7.071784 8.952310 37 1 0 -1.024529 6.785502 10.479746 38 1 0 0.627215 5.750517 11.978820 39 1 0 3.196437 4.971474 8.617814 40 1 0 1.520092 5.990605 7.108878 41 1 0 1.954791 8.699937 2.408056 42 1 0 0.430105 10.843368 -0.980663 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937597 11.088652 4.821836 45 1 0 -0.264822 10.108360 6.138166 46 1 0 -0.464709 6.500488 3.634451 47 1 0 -2.240780 6.497987 3.633349 48 1 0 -1.355307 7.415910 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904227 5.598978 2.832831 0.000000 6 N 5.897996 5.201973 6.229324 3.087747 1.348211 7 N 7.617664 5.368578 5.632440 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359412 9 N 9.344968 12.690849 13.175351 9.030894 10.150122 10 C 7.183263 5.873625 6.196084 4.046333 2.079169 11 C 6.594930 4.059611 5.214797 3.773706 1.345978 12 C 4.082273 3.014367 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251364 17 C 1.713962 6.321454 9.527365 4.987029 5.904096 18 C 2.541439 6.340811 8.784344 4.085921 5.319631 19 C 8.185959 11.573506 12.272711 7.996029 9.149157 20 C 3.980823 7.627111 9.487870 4.765583 6.028474 21 C 4.697830 8.716331 10.843328 6.088783 7.024712 22 C 6.071532 9.943523 11.643311 6.976338 7.934524 23 C 6.761467 10.213691 11.229751 6.781303 7.979722 24 C 6.292358 9.306080 9.926470 5.622812 7.116206 25 C 4.977434 7.985133 8.984958 4.484010 6.091860 26 C 5.256065 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679482 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342795 3.606130 4.791650 4.725794 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961163 6.948731 6.857883 4.775333 3.121048 33 H 6.793469 3.460631 4.977418 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828127 37 H 4.422072 8.723777 11.369344 6.589999 7.276454 38 H 6.770049 10.806073 12.691775 7.998589 8.785131 39 H 7.118074 9.748718 9.769031 5.809875 7.443313 40 H 4.919146 7.364783 7.974895 3.631083 5.590379 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127526 43 H 7.349193 2.553719 4.506499 5.761040 5.458655 44 H 4.156933 2.309380 6.129585 3.357636 2.073868 45 H 3.483358 3.833428 6.766255 2.730057 2.039104 46 H 4.209356 4.649951 5.476543 2.608507 5.161663 47 H 3.466506 4.391132 6.573764 3.933045 5.952802 48 H 4.608316 3.474440 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401534 0.000000 9 N 9.149613 11.217078 7.629068 0.000000 10 C 1.320579 1.357135 5.698279 9.902634 0.000000 11 C 2.202393 1.319529 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370293 10.045092 3.464985 13 C 3.299057 4.401202 2.971501 10.015629 4.285086 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170397 10.356444 6.767156 16 C 4.683772 6.410881 1.303407 8.889195 5.954828 17 C 5.986434 8.013306 2.305159 7.757095 7.302861 18 C 5.199799 7.333553 1.377326 6.859996 6.501430 19 C 8.212912 10.341306 6.483990 1.162038 9.051968 20 C 5.586515 7.825189 2.460863 5.391117 6.800056 21 C 6.496910 8.754510 3.730216 4.829993 7.667268 22 C 7.223563 9.472734 4.874597 3.508028 8.282060 23 C 7.153957 9.352116 5.086559 2.591445 8.114444 24 C 6.333358 8.483483 4.247802 3.510765 7.293835 25 C 5.497789 7.681072 2.867048 4.833027 6.595687 26 C 4.046128 4.374282 4.428894 11.355115 4.672009 27 C 4.424973 4.466745 5.189292 11.529598 4.794659 28 C 5.516538 5.054134 6.538651 12.845462 5.653715 29 C 6.208655 5.531381 7.209827 13.931132 6.336004 30 C 5.945525 5.452612 6.688143 13.797032 6.243175 31 C 4.932885 4.895904 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311789 9.590241 1.081614 33 H 3.231099 2.147082 6.148220 12.258996 3.143907 34 H 3.201829 4.964695 1.937981 8.169619 4.325853 35 H 5.080487 6.137187 3.321330 10.944400 6.141040 36 H 6.853721 8.903586 3.348550 7.711437 8.154754 37 H 6.862268 9.081653 4.070841 5.633877 8.060658 38 H 8.054096 10.286640 5.833979 3.487585 9.081662 39 H 6.598420 8.626211 4.888258 3.493139 7.434477 40 H 5.089176 7.160110 2.518053 5.648465 6.162293 41 H 4.207380 4.510712 4.934045 10.724500 4.581883 42 H 7.157953 6.259515 8.283499 14.934049 7.164456 43 H 6.741332 6.134118 7.447121 14.706842 7.016194 44 H 3.253881 3.964114 4.089456 10.979832 4.115340 45 H 2.503604 4.182481 2.757607 9.222772 3.736341 46 H 5.620922 6.929862 2.987799 9.629765 6.638845 47 H 6.624319 7.908856 3.466987 10.530738 7.727014 48 H 6.082192 6.931856 4.177762 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201078 4.781598 4.814265 3.912139 4.671084 18 C 6.654105 4.379653 4.269154 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256028 20 C 7.363533 5.360689 5.283152 4.931260 5.474571 21 C 8.356896 6.405045 6.528730 6.143631 6.764494 22 C 9.233425 7.485471 7.595820 7.341336 7.878813 23 C 9.229301 7.676556 7.630753 7.540171 7.927116 24 C 8.337940 6.830251 6.598507 6.595054 6.865482 25 C 7.362415 5.630376 5.342177 5.233173 5.556336 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659180 29 C 4.692149 5.078044 4.349579 5.121794 5.098812 30 C 4.377421 4.391279 3.848008 4.420007 4.640088 31 C 3.687254 3.108498 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617679 7.616829 33 H 1.081243 2.861085 3.568698 4.865851 5.897358 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121792 5.739944 5.873587 4.948500 5.670584 37 H 8.604399 6.557629 6.819660 6.309630 7.042764 38 H 10.074201 8.348345 8.558687 8.273509 8.858485 39 H 8.582912 7.287349 6.940345 7.071508 7.207831 40 H 6.806467 5.139066 4.622441 4.606707 4.783141 41 H 3.970078 3.816285 2.721735 3.860952 3.815910 42 H 5.524749 6.125768 5.433381 6.173122 6.063915 43 H 5.035316 5.072338 4.697070 5.094413 5.353371 44 H 2.733554 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170431 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982844 8.551299 12.920846 9.549411 30 C 5.867106 8.209153 7.960239 12.736003 9.093682 31 C 4.524969 6.847029 6.606920 11.493039 7.764080 32 H 6.734760 7.891978 7.003005 8.833041 7.088822 33 H 5.726392 7.627609 7.211636 11.268009 8.068062 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049925 9.628218 13.939480 10.620299 43 H 6.511047 8.766985 8.659815 13.627683 9.867905 44 H 3.387557 5.143022 5.010748 9.886219 6.130931 45 H 2.546515 3.913568 3.528526 8.130970 4.476561 46 H 2.764271 4.797622 4.187032 8.566516 5.081474 47 H 2.690367 4.481635 4.391712 9.422110 5.575193 48 H 3.434142 5.704550 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080051 9.037086 7.928974 6.716756 27 C 8.706955 9.616774 9.374745 8.153605 7.066757 28 C 10.089817 11.000323 10.734776 9.492233 8.429257 29 C 10.846843 11.857046 11.718215 10.530607 9.386341 30 C 10.325540 11.435316 11.459013 10.365927 9.133225 31 C 8.970774 10.103978 10.188217 9.146914 7.882893 32 H 7.861707 8.307925 8.037762 7.274564 6.769189 33 H 9.091114 10.051062 10.100861 9.189842 8.135203 34 H 5.119827 6.011385 5.855898 4.737732 3.548387 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683343 7.410340 6.424794 42 H 11.924518 12.923857 12.756461 11.548454 10.425891 43 H 11.052977 12.214996 12.322074 11.275180 10.009880 44 H 7.096870 8.254965 8.566856 7.787647 6.550967 45 H 5.418797 6.521234 6.821032 6.100091 4.907619 46 H 6.437410 7.422766 7.300720 6.143303 4.914373 47 H 6.772024 7.925767 8.079170 7.113916 5.803916 48 H 7.827754 8.929296 8.928942 7.816094 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471269 7.242272 7.251107 33 H 3.123100 3.608477 4.018150 4.037124 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338191 9.148770 10.518081 11.161016 10.515369 38 H 10.058903 10.640919 12.026482 12.853663 12.385890 39 H 8.153800 8.194040 9.479217 10.610470 10.587429 40 H 5.895914 6.129896 7.470276 8.476697 8.315521 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824333 7.117139 4.793905 3.491830 0.000000 36 H 7.844006 8.692575 8.555320 5.240098 5.202169 37 H 9.137875 8.320815 9.275950 5.648727 6.813211 38 H 11.038847 9.063682 10.896941 7.035371 8.940037 39 H 9.445040 7.327785 9.457068 5.023229 8.080634 40 H 7.124024 6.406658 7.537735 2.760461 5.623171 41 H 3.368442 5.282091 4.153958 3.166231 4.518356 42 H 3.389593 8.028333 4.804119 6.929047 6.056313 43 H 2.135144 8.044031 4.123774 6.554277 4.566896 44 H 2.794777 5.150979 2.700693 3.634142 2.571259 45 H 4.099361 4.583053 3.797435 2.546993 3.019470 46 H 4.247884 7.381620 6.215938 2.660786 3.061638 47 H 4.429021 8.571897 6.826816 3.898462 2.516649 48 H 3.068106 7.874332 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301648 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348755 5.443084 42 H 11.085499 12.244314 13.925666 11.587169 9.496213 43 H 9.711951 11.159201 13.134136 11.549267 9.234244 44 H 6.034588 7.108910 9.064587 8.301780 6.104169 45 H 4.819504 5.519771 7.341646 6.672074 4.591743 46 H 5.809219 6.874060 8.448861 6.369912 4.033740 47 H 5.372335 6.959532 8.856127 7.532493 5.145959 48 H 6.701110 8.107867 9.919502 8.081777 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917824 4.818020 48 H 3.550422 5.136697 4.551163 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151953114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000152 -0.000000967 -0.000000764 2 9 -0.000000013 -0.000000181 -0.000000062 3 9 0.000000941 0.000001356 0.000000532 4 8 0.000000316 0.000000310 0.000000168 5 7 -0.000001049 0.000000879 0.000000851 6 7 -0.000000415 -0.000000004 0.000000320 7 7 -0.000001206 0.000001199 0.000001501 8 7 -0.000000031 -0.000000369 -0.000000359 9 7 -0.000000275 -0.000000201 0.000000007 10 6 -0.000000588 0.000000602 0.000001169 11 6 -0.000000279 -0.000000303 0.000000284 12 6 -0.000000519 -0.000000049 0.000000257 13 6 0.000000046 0.000000173 -0.000000006 14 6 0.000000278 -0.000000199 -0.000000364 15 6 0.000000787 -0.000000080 -0.000000521 16 6 0.000000194 -0.000000583 -0.000000482 17 6 -0.000000216 -0.000001063 -0.000000712 18 6 -0.000000018 -0.000000644 -0.000000471 19 6 -0.000000114 -0.000000283 0.000000054 20 6 -0.000000111 -0.000000565 -0.000000370 21 6 -0.000000449 -0.000000788 -0.000000575 22 6 -0.000000456 -0.000000721 -0.000000294 23 6 -0.000000214 -0.000000376 -0.000000186 24 6 0.000000029 -0.000000083 -0.000000192 25 6 -0.000000027 -0.000000138 -0.000000197 26 6 0.000000196 0.000000382 0.000000123 27 6 0.000000519 0.000000754 0.000000306 28 6 0.000000616 0.000001026 0.000000403 29 6 0.000000613 0.000000836 0.000000297 30 6 0.000000391 0.000000423 0.000000171 31 6 0.000000259 0.000000224 0.000000033 32 1 -0.000000922 0.000000834 0.000001292 33 1 -0.000000558 0.000000408 0.000000795 34 1 0.000000173 0.000000160 0.000000046 35 1 0.000000141 -0.000000387 -0.000000472 36 1 -0.000000352 -0.000001302 -0.000000844 37 1 -0.000000573 -0.000001110 -0.000000541 38 1 -0.000000621 -0.000000945 -0.000000333 39 1 0.000000244 0.000000184 0.000000037 40 1 0.000000277 0.000000021 -0.000000134 41 1 0.000000587 0.000000880 0.000000352 42 1 0.000000739 0.000001032 0.000000398 43 1 0.000000313 0.000000313 0.000000083 44 1 -0.000000561 -0.000000189 0.000000100 45 1 -0.000000554 -0.000000289 0.000000139 46 1 0.000000852 0.000000096 -0.000000491 47 1 0.000000866 -0.000000347 -0.000000839 48 1 0.000000899 0.000000073 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000069 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.50D-11 DEPred=-9.04D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.28912912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.084720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973208 6.686265 2 9 0 -2.017047 10.803556 2.800269 3 9 0 2.367690 9.393051 -0.053798 4 8 0 1.083268 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098501 6 7 0 2.098574 10.919095 5.979700 7 7 0 2.727742 12.578504 4.577376 8 7 0 -0.485001 7.382053 6.489158 9 7 0 3.758844 4.215546 11.981488 10 6 0 3.039441 11.775706 5.626267 11 6 0 1.508595 12.177254 4.271049 12 6 0 -0.112514 10.433351 5.107234 13 6 0 -0.056899 9.194240 4.173445 14 6 0 -1.349251 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036275 7.768035 19 6 0 2.977918 4.697872 11.268854 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112208 6.373160 10.060944 22 6 0 0.817164 5.799533 10.912016 23 6 0 2.015257 5.289616 10.393450 24 6 0 2.267997 5.364645 9.017973 25 6 0 1.329336 5.937591 8.174888 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521392 0.047568 30 6 0 -0.809289 10.873661 0.794005 31 6 0 -0.914873 10.437469 2.104078 32 1 0 3.984004 11.826407 6.150785 33 1 0 0.881815 12.566887 3.480846 34 1 0 0.929527 8.011447 5.323502 35 1 0 -2.212377 8.964072 4.134455 36 1 0 -2.732088 7.071787 8.952310 37 1 0 -1.024508 6.785548 10.479749 38 1 0 0.627235 5.750561 11.978825 39 1 0 3.196415 4.971426 8.617808 40 1 0 1.520071 5.990560 7.108872 41 1 0 1.954795 8.699940 2.408057 42 1 0 0.430106 10.843373 -0.980660 43 1 0 -1.602561 11.481863 0.373423 44 1 0 -0.937600 11.088647 4.821836 45 1 0 -0.264824 10.108357 6.138166 46 1 0 -0.464704 6.500485 3.634451 47 1 0 -2.240774 6.497983 3.633344 48 1 0 -1.355298 7.415907 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431361 3.904222 5.598977 2.832832 0.000000 6 N 5.897996 5.201969 6.229312 3.087741 1.348211 7 N 7.617658 5.368573 5.632452 4.462130 2.190074 8 N 2.554129 5.259444 7.415674 2.773447 4.359414 9 N 9.344968 12.690846 13.175355 9.030895 10.150126 10 C 7.183261 5.873621 6.196082 4.046338 2.079170 11 C 6.594923 4.059605 5.214799 3.773710 1.345978 12 C 4.082268 3.014363 5.819783 2.420189 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599080 2.948701 5.046147 16 C 1.736434 4.219198 7.160983 2.936183 4.251364 17 C 1.713962 6.321448 9.527365 4.987028 5.904092 18 C 2.541439 6.340806 8.784344 4.085921 5.319630 19 C 8.185959 11.573504 12.272715 7.996030 9.149160 20 C 3.980823 7.627107 9.487871 4.765583 6.028474 21 C 4.697831 8.716319 10.843322 6.088775 7.024695 22 C 6.071533 9.943513 11.643306 6.976332 7.934510 23 C 6.761467 10.213688 11.229754 6.781304 7.979725 24 C 6.292357 9.306084 9.926481 5.622821 7.116226 25 C 4.977432 7.985138 8.984968 4.484021 6.091881 26 C 5.256062 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585880 4.077848 1.340745 4.028136 4.679480 29 C 7.827601 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791649 4.725790 31 C 5.591022 1.354064 4.064782 3.681009 3.695380 32 H 7.961163 6.948727 6.857882 4.775339 3.121049 33 H 6.793460 3.460625 4.977426 4.253122 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280769 6.221133 3.353831 4.118529 36 H 2.449562 7.230836 10.606883 6.051085 6.828121 37 H 4.422073 8.723758 11.369331 6.589984 7.276422 38 H 6.770050 10.806058 12.691766 7.998579 8.785107 39 H 7.118073 9.748728 9.769049 5.809890 7.443346 40 H 4.919143 7.364795 7.974913 3.631105 5.590419 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127523 43 H 7.349188 2.553719 4.506499 5.761039 5.458651 44 H 4.156926 2.309376 6.129583 3.357636 2.073868 45 H 3.483352 3.833425 6.766255 2.730058 2.039105 46 H 4.209359 4.649952 5.476547 2.608508 5.161664 47 H 3.466512 4.391130 6.573764 3.933046 5.952802 48 H 4.608320 3.474442 4.879194 3.346270 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401541 0.000000 9 N 9.149619 11.217090 7.629068 0.000000 10 C 1.320579 1.357135 5.698286 9.902646 0.000000 11 C 2.202392 1.319529 5.646981 11.309434 2.083591 12 C 2.426120 3.598539 3.370294 10.045093 3.464987 13 C 3.299052 4.401207 2.971501 10.015629 4.285088 14 C 4.598567 5.887869 2.477496 10.048368 5.715638 15 C 5.728479 6.915867 3.170396 10.356443 6.767159 16 C 4.683773 6.410884 1.303407 8.889194 5.954832 17 C 5.986434 8.013301 2.305159 7.757095 7.302860 18 C 5.199800 7.333555 1.377326 6.859996 6.501433 19 C 8.212917 10.341317 6.483990 1.162038 9.051978 20 C 5.586518 7.825193 2.460862 5.391117 6.800062 21 C 6.496894 8.754492 3.730214 4.829994 7.667252 22 C 7.223550 9.472720 4.874596 3.508029 8.282047 23 C 7.153962 9.352125 5.086559 2.591445 8.114453 24 C 6.333381 8.483515 4.247804 3.510766 7.293867 25 C 5.497814 7.681103 2.867050 4.833027 6.595719 26 C 4.046120 4.374287 4.428894 11.355116 4.672008 27 C 4.424963 4.466755 5.189293 11.529600 4.794659 28 C 5.516526 5.054143 6.538651 12.845464 5.653713 29 C 6.208645 5.531385 7.209826 13.931134 6.336000 30 C 5.945517 5.452612 6.688142 13.797032 6.243170 31 C 4.932877 4.895904 5.361836 12.574545 5.461987 32 H 2.099365 2.149293 6.311798 9.590256 1.081614 33 H 3.231098 2.147082 6.148222 12.259001 3.143907 34 H 3.201825 4.964705 1.937983 8.169619 4.325859 35 H 5.080487 6.137188 3.321331 10.944401 6.141041 36 H 6.853721 8.903579 3.348550 7.711435 8.154751 37 H 6.862237 9.081615 4.070837 5.633878 8.060624 38 H 8.054073 10.286612 5.833977 3.487586 9.081636 39 H 6.598457 8.626262 4.888261 3.493139 7.434527 40 H 5.089219 7.160164 2.518057 5.648466 6.162347 41 H 4.207370 4.510726 4.934046 10.724503 4.581885 42 H 7.157943 6.259519 8.283498 14.934051 7.164452 43 H 6.741325 6.134115 7.447120 14.706842 7.016189 44 H 3.253883 3.964110 4.089456 10.979833 4.115340 45 H 2.503610 4.182481 2.757609 9.222773 3.736344 46 H 5.620917 6.929873 2.987796 9.629763 6.638850 47 H 6.624317 7.908861 3.466986 10.530739 7.727016 48 H 6.082185 6.931861 4.177760 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877247 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781592 4.814263 3.912139 4.671087 18 C 6.654103 4.379650 4.269153 3.668531 4.344413 19 C 10.347432 8.967277 8.931532 8.917521 9.256028 20 C 7.363534 5.360686 5.283151 4.931260 5.474571 21 C 8.356877 6.405029 6.528720 6.143627 6.764496 22 C 9.233410 7.485458 7.595812 7.341334 7.878815 23 C 9.229305 7.676555 7.630752 7.540171 7.927116 24 C 8.337963 6.830263 6.598514 6.595056 6.865478 25 C 7.362438 5.630390 5.342186 5.233176 5.556331 26 C 3.298432 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578583 2.531648 3.620543 3.664089 28 C 4.368062 4.719045 3.806485 4.768240 4.659181 29 C 4.692146 5.078042 4.349578 5.121793 5.098812 30 C 4.377416 4.391277 3.848007 4.420005 4.640088 31 C 3.687250 3.108495 2.562034 3.122625 3.617300 32 H 3.127964 4.450962 5.212205 6.617683 7.616833 33 H 1.081243 2.861084 3.568701 4.865851 5.897359 34 H 4.335543 2.645419 1.922152 2.490589 3.086362 35 H 4.918214 2.741259 2.168083 1.093867 2.154941 36 H 8.121785 5.739938 5.873584 4.948500 5.670588 37 H 8.604364 6.557601 6.819644 6.309624 7.042768 38 H 10.074175 8.348325 8.558675 8.273505 8.858489 39 H 8.582950 7.287371 6.940359 7.071512 7.207825 40 H 6.806509 5.139094 4.622460 4.606711 4.783132 41 H 3.970081 3.816286 2.721735 3.860953 3.815911 42 H 5.524746 6.125766 5.433380 6.173121 6.063916 43 H 5.035310 5.072335 4.697069 5.094411 5.353372 44 H 2.733551 1.091619 2.187424 2.819837 4.228799 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511527 2.171882 1.093110 48 H 5.861843 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716789 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235786 6.555914 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573441 8.982842 8.551298 12.920847 9.549411 30 C 5.867104 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764078 32 H 6.734764 7.891978 7.003010 8.833055 7.088830 33 H 5.726390 7.627601 7.211634 11.268013 8.068062 34 H 2.449426 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740046 2.728141 4.582629 2.161682 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638202 10.049922 9.628216 13.939481 10.620298 43 H 6.511045 8.766980 8.659812 13.627683 9.867902 44 H 3.387555 5.143016 5.010745 9.886220 6.130929 45 H 2.546515 3.913562 3.528523 8.130971 4.476559 46 H 2.764270 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481640 4.391714 9.422111 5.575194 48 H 3.434141 5.704553 5.400857 10.235450 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037086 7.928981 6.716764 27 C 8.706948 9.616768 9.374746 8.153614 7.066767 28 C 10.089809 11.000317 10.734777 9.492242 8.429267 29 C 10.846834 11.857040 11.718216 10.530615 9.386349 30 C 10.325530 11.435308 11.459012 10.365934 9.133232 31 C 8.970763 10.103969 10.188216 9.146920 7.882900 32 H 7.861692 8.307913 8.037774 7.274601 6.769225 33 H 9.091096 10.051048 10.100865 9.189862 8.135224 34 H 5.119819 6.011379 5.855898 4.737739 3.548397 35 H 6.800500 8.070177 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872271 3.394847 2.143788 1.084240 41 H 8.261543 9.056705 8.683345 7.410350 6.424804 42 H 11.924510 12.923850 12.756462 11.548462 10.425899 43 H 11.052966 12.214987 12.322073 11.275186 10.009886 44 H 7.096854 8.254952 8.566856 7.787658 6.550980 45 H 5.418779 6.521220 6.821032 6.100104 4.907634 46 H 6.437413 7.422768 7.300718 6.143297 4.914367 47 H 6.772032 7.925774 8.079170 7.113909 5.803908 48 H 7.827755 8.929297 8.928940 7.816090 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471267 7.242268 7.251102 33 H 3.123104 3.608483 4.018156 4.037127 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295104 8.311705 9.598269 10.022408 9.203767 37 H 8.338174 9.148756 10.518066 11.161000 10.515352 38 H 10.058892 10.640908 12.026472 12.853652 12.385877 39 H 8.153814 8.194056 9.479233 10.610485 10.587443 40 H 5.895932 6.129914 7.470293 8.476713 8.315536 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035604 45 H 3.459160 4.487458 5.711461 6.131593 5.426065 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663566 3.188116 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504152 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956627 4.914234 0.000000 35 H 2.824331 7.117140 4.793903 3.491832 0.000000 36 H 7.844002 8.692574 8.555310 5.240098 5.202169 37 H 9.137857 8.320781 9.275915 5.648714 6.813205 38 H 11.038834 9.063656 10.896916 7.035361 8.940033 39 H 9.445052 7.327843 9.457103 5.023242 8.080638 40 H 7.124038 6.406716 7.537773 2.760484 5.623175 41 H 3.368442 5.282093 4.153967 3.166231 4.518356 42 H 3.389593 8.028329 4.804121 6.929047 6.056311 43 H 2.135144 8.044025 4.123770 6.554277 4.566893 44 H 2.794773 5.150980 2.700688 3.634143 2.571257 45 H 4.099359 4.583056 3.797434 2.546995 3.019471 46 H 4.247887 7.381626 6.215943 2.660786 3.061638 47 H 4.429020 8.571901 6.826816 3.898464 2.516648 48 H 3.068107 7.874333 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814384 10.102518 7.348773 5.443105 42 H 11.085497 12.244299 13.925655 11.587184 9.496229 43 H 9.711947 11.159183 13.134123 11.549279 9.234258 44 H 6.034581 7.108882 9.064567 8.301800 6.104194 45 H 4.819497 5.519740 7.341625 6.672096 4.591772 46 H 5.809221 6.874064 8.448864 6.369903 4.033728 47 H 5.372341 6.959545 8.856138 7.532482 5.145944 48 H 6.701113 8.107870 9.919504 8.081772 5.695857 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514994 0.000000 45 H 4.563339 7.190331 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061613 4.762851 4.396053 47 H 4.894154 6.877867 5.989446 4.917822 4.818020 48 H 3.550420 5.136697 4.551164 4.417389 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152664048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2818 404. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000035 -0.000001045 -0.000000734 2 9 -0.000000048 -0.000000129 -0.000000167 3 9 0.000000827 0.000001394 0.000000597 4 8 0.000000115 0.000000425 0.000000110 5 7 -0.000000002 -0.000000747 0.000000267 6 7 -0.000001116 0.000000942 0.000001232 7 7 -0.000000203 0.000000100 0.000000563 8 7 0.000000216 -0.000000374 -0.000000316 9 7 -0.000000251 -0.000000157 0.000000034 10 6 -0.000001160 0.000000676 0.000000983 11 6 -0.000001149 0.000001564 0.000001612 12 6 -0.000000254 -0.000000040 0.000000104 13 6 0.000000184 -0.000000052 0.000000069 14 6 0.000000259 -0.000000308 -0.000000371 15 6 0.000000707 -0.000000122 -0.000000630 16 6 -0.000000099 -0.000000391 -0.000000448 17 6 -0.000000214 -0.000001000 -0.000000696 18 6 -0.000000212 -0.000000655 -0.000000505 19 6 -0.000000393 -0.000000226 -0.000000216 20 6 -0.000000182 -0.000000539 -0.000000391 21 6 -0.000000318 -0.000000918 -0.000000194 22 6 -0.000000434 -0.000000731 -0.000000377 23 6 -0.000000195 -0.000000345 -0.000000159 24 6 0.000000102 -0.000000110 0.000000033 25 6 0.000000220 -0.000000217 -0.000000207 26 6 0.000000350 0.000000313 0.000000126 27 6 0.000000532 0.000000760 0.000000268 28 6 0.000000805 0.000000936 0.000000316 29 6 0.000000600 0.000000848 0.000000330 30 6 0.000000332 0.000000502 0.000000077 31 6 0.000000149 0.000000202 0.000000056 32 1 -0.000001008 0.000000740 0.000001196 33 1 -0.000000673 0.000000523 0.000000661 34 1 0.000000098 0.000000182 0.000000034 35 1 0.000000204 -0.000000445 -0.000000420 36 1 -0.000000371 -0.000001292 -0.000000876 37 1 -0.000000604 -0.000001145 -0.000000553 38 1 -0.000000656 -0.000000954 -0.000000450 39 1 0.000000214 0.000000234 0.000000002 40 1 0.000000316 0.000000028 -0.000000193 41 1 0.000000555 0.000000880 0.000000368 42 1 0.000000736 0.000001045 0.000000364 43 1 0.000000294 0.000000336 0.000000049 44 1 -0.000000444 -0.000000231 0.000000225 45 1 -0.000000458 -0.000000233 0.000000078 46 1 0.000000898 0.000000081 -0.000000464 47 1 0.000000877 -0.000000358 -0.000000850 48 1 0.000000884 0.000000053 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000096 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= 2.50D-11 DEPred=-2.08D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.42676906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.634736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686266 2 9 0 -2.017049 10.803559 2.800265 3 9 0 2.367686 9.393044 -0.053800 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115170 11.191254 5.098503 6 7 0 2.098567 10.919098 5.979715 7 7 0 2.727761 12.578480 4.577369 8 7 0 -0.485001 7.382058 6.489159 9 7 0 3.758849 4.215554 11.981487 10 6 0 3.039446 11.775692 5.626273 11 6 0 1.508606 12.177250 4.271050 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056902 9.194242 4.173445 14 6 0 -1.349255 8.335515 4.372091 15 6 0 -1.353001 7.109450 3.452107 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697878 11.268853 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112218 6.373140 10.060942 22 6 0 0.817156 5.799513 10.912013 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268010 5.364672 9.017976 25 6 0 1.329348 5.937617 8.174891 26 6 0 0.057229 9.651101 2.724517 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282522 9.740932 0.652591 29 6 0 0.310024 10.521388 0.047564 30 6 0 -0.809291 10.873659 0.794001 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984008 11.826387 6.150793 33 1 0 0.881832 12.566882 3.480842 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964077 4.134458 36 1 0 -2.732090 7.071786 8.952310 37 1 0 -1.024527 6.785507 10.479746 38 1 0 0.627218 5.750524 11.978820 39 1 0 3.196436 4.971471 8.617812 40 1 0 1.520091 5.990602 7.108877 41 1 0 1.954790 8.699938 2.408056 42 1 0 0.430105 10.843368 -0.980664 43 1 0 -1.602561 11.481862 0.373418 44 1 0 -0.937598 11.088653 4.821835 45 1 0 -0.264825 10.108360 6.138164 46 1 0 -0.464709 6.500488 3.634450 47 1 0 -2.240780 6.497986 3.633348 48 1 0 -1.355308 7.415910 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431364 3.904229 5.598981 2.832830 0.000000 6 N 5.897991 5.201975 6.229331 3.087749 1.348211 7 N 7.617662 5.368582 5.632440 4.462115 2.190074 8 N 2.554128 5.259447 7.415673 2.773446 4.359410 9 N 9.344968 12.690849 13.175350 9.030893 10.150118 10 C 7.183259 5.873628 6.196087 4.046331 2.079169 11 C 6.594929 4.059616 5.214801 3.773706 1.345978 12 C 4.082272 3.014367 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435919 3.841394 15 C 3.714104 3.809501 5.599080 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321454 9.527365 4.987028 5.904092 18 C 2.541439 6.340811 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272711 7.996028 9.149153 20 C 3.980823 7.627111 9.487870 4.765582 6.028470 21 C 4.697831 8.716331 10.843327 6.088782 7.024707 22 C 6.071532 9.943523 11.643310 6.976337 7.934518 23 C 6.761467 10.213691 11.229751 6.781303 7.979718 24 C 6.292359 9.306081 9.926471 5.622812 7.116204 25 C 4.977434 7.985134 8.984958 4.484011 6.091858 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591026 1.354064 4.064782 3.681010 3.695386 32 H 7.961158 6.948734 6.857887 4.775330 3.121047 33 H 6.793470 3.460636 4.977419 4.253115 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828123 37 H 4.422072 8.723777 11.369343 6.589997 7.276448 38 H 6.770049 10.806072 12.691774 7.998587 8.785124 39 H 7.118074 9.748719 9.769032 5.809876 7.443313 40 H 4.919146 7.364785 7.974896 3.631085 5.590380 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156934 2.309381 6.129584 3.357636 2.073869 45 H 3.483355 3.833427 6.766255 2.730057 2.039104 46 H 4.209357 4.649951 5.476543 2.608508 5.161663 47 H 3.466507 4.391132 6.573764 3.933045 5.952802 48 H 4.608317 3.474440 4.879197 3.346273 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401530 0.000000 9 N 9.149607 11.217068 7.629068 0.000000 10 C 1.320578 1.357134 5.698274 9.902624 0.000000 11 C 2.202393 1.319529 5.646976 11.309422 2.083590 12 C 2.426118 3.598539 3.370293 10.045091 3.464985 13 C 3.299058 4.401201 2.971501 10.015628 4.285086 14 C 4.598568 5.887864 2.477497 10.048368 5.715635 15 C 5.728485 6.915860 3.170398 10.356445 6.767156 16 C 4.683769 6.410879 1.303407 8.889195 5.954825 17 C 5.986427 8.013302 2.305159 7.757095 7.302855 18 C 5.199793 7.333548 1.377326 6.859996 6.501423 19 C 8.212906 10.341297 6.483990 1.162038 9.051958 20 C 5.586509 7.825182 2.460863 5.391117 6.800048 21 C 6.496901 8.754501 3.730216 4.829993 7.667258 22 C 7.223554 9.472725 4.874597 3.508028 8.282049 23 C 7.153951 9.352108 5.086559 2.591445 8.114435 24 C 6.333355 8.483477 4.247803 3.510765 7.293829 25 C 5.497786 7.681066 2.867048 4.833027 6.595681 26 C 4.046132 4.374283 4.428894 11.355115 4.672011 27 C 4.424979 4.466745 5.189292 11.529598 4.794662 28 C 5.516544 5.054135 6.538651 12.845461 5.653719 29 C 6.208661 5.531384 7.209827 13.931132 6.336009 30 C 5.945530 5.452617 6.688144 13.797032 6.243179 31 C 4.932888 4.895908 5.361837 12.574546 5.461994 32 H 2.099364 2.149293 6.311783 9.590228 1.081614 33 H 3.231099 2.147082 6.148219 12.258991 3.143907 34 H 3.201828 4.964690 1.937980 8.169618 4.325850 35 H 5.080487 6.137188 3.321330 10.944400 6.141039 36 H 6.853713 8.903582 3.348550 7.711437 8.154746 37 H 6.862257 9.081644 4.070841 5.633877 8.060647 38 H 8.054085 10.286629 5.833979 3.487585 9.081649 39 H 6.598420 8.626205 4.888259 3.493139 7.434472 40 H 5.089177 7.160107 2.518054 5.648465 6.162291 41 H 4.207386 4.510709 4.934045 10.724500 4.581885 42 H 7.157959 6.259519 8.283499 14.934049 7.164461 43 H 6.741337 6.134124 7.447122 14.706842 7.016200 44 H 3.253880 3.964115 4.089457 10.979832 4.115340 45 H 2.503603 4.182481 2.757607 9.222772 3.736340 46 H 5.620923 6.929860 2.987799 9.629766 6.638844 47 H 6.624319 7.908855 3.466987 10.530739 7.727012 48 H 6.082194 6.931856 4.177762 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479400 17 C 7.201075 4.781596 4.814265 3.912139 4.671085 18 C 6.654102 4.379652 4.269154 3.668531 4.344413 19 C 10.347421 8.967276 8.931532 8.917521 9.256029 20 C 7.363530 5.360688 5.283152 4.931260 5.474572 21 C 8.356890 6.405043 6.528729 6.143631 6.764495 22 C 9.233418 7.485469 7.595819 7.341336 7.878814 23 C 9.229296 7.676555 7.630752 7.540171 7.927117 24 C 8.337938 6.830252 6.598507 6.595055 6.865483 25 C 7.362413 5.630377 5.342178 5.233174 5.556336 26 C 3.298437 2.513576 1.523527 2.534455 2.996352 27 C 3.698465 3.578584 2.531648 3.620543 3.664089 28 C 4.368067 4.719047 3.806486 4.768241 4.659181 29 C 4.692154 5.078044 4.349579 5.121795 5.098812 30 C 4.377427 4.391279 3.848008 4.420007 4.640088 31 C 3.687259 3.108498 2.562035 3.122627 3.617300 32 H 3.127963 4.450961 5.212201 6.617678 7.616827 33 H 1.081244 2.861085 3.568700 4.865854 5.897360 34 H 4.335538 2.645418 1.922151 2.490587 3.086362 35 H 4.918218 2.741260 2.168083 1.093866 2.154942 36 H 8.121789 5.739943 5.873586 4.948500 5.670585 37 H 8.604392 6.557626 6.819659 6.309629 7.042765 38 H 10.074193 8.348342 8.558686 8.273509 8.858486 39 H 8.582911 7.287351 6.940346 7.071509 7.207832 40 H 6.806468 5.139069 4.622443 4.606708 4.783141 41 H 3.970079 3.816286 2.721735 3.860952 3.815911 42 H 5.524754 6.125768 5.433381 6.173122 6.063915 43 H 5.035322 5.072338 4.697070 5.094414 5.353372 44 H 2.733555 1.091619 2.187425 2.819840 4.228802 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777253 2.166532 1.092312 47 H 6.835100 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573443 8.982844 8.551300 12.920846 9.549411 30 C 5.867106 8.209153 7.960239 12.736003 9.093682 31 C 4.524969 6.847029 6.606920 11.493039 7.764081 32 H 6.734755 7.891970 7.002997 8.833029 7.088812 33 H 5.726393 7.627608 7.211635 11.268004 8.068060 34 H 2.449423 4.198627 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582627 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775244 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638204 10.049925 9.628218 13.939479 10.620299 43 H 6.511048 8.766985 8.659816 13.627684 9.867905 44 H 3.387558 5.143023 5.010749 9.886219 6.130932 45 H 2.546514 3.913566 3.528525 8.130970 4.476561 46 H 2.764272 4.797623 4.187033 8.566517 5.081475 47 H 2.690367 4.481636 4.391712 9.422110 5.575193 48 H 3.434142 5.704551 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037086 7.928975 6.716757 27 C 8.706954 9.616773 9.374744 8.153606 7.066758 28 C 10.089816 11.000322 10.734775 9.492233 8.429258 29 C 10.846842 11.857045 11.718215 10.530608 9.386342 30 C 10.325540 11.435316 11.459013 10.365928 9.133226 31 C 8.970773 10.103977 10.188217 9.146915 7.882894 32 H 7.861695 8.307911 8.037750 7.274555 6.769181 33 H 9.091110 10.051058 10.100858 9.189840 8.135202 34 H 5.119825 6.011384 5.855898 4.737732 3.548388 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683342 7.410340 6.424794 42 H 11.924517 12.923856 12.756461 11.548454 10.425892 43 H 11.052976 12.214995 12.322074 11.275181 10.009881 44 H 7.096869 8.254964 8.566857 7.787649 6.550969 45 H 5.418795 6.521232 6.821032 6.100093 4.907620 46 H 6.437412 7.422767 7.300721 6.143304 4.914374 47 H 6.772025 7.925768 8.079170 7.113916 5.803916 48 H 7.827755 8.929297 8.928943 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636810 6.471273 7.242277 7.251112 33 H 3.123103 3.608478 4.018153 4.037129 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048806 4.095585 36 H 7.295106 8.311705 9.598270 10.022411 9.203771 37 H 8.338189 9.148769 10.518079 11.161015 10.515368 38 H 10.058902 10.640917 12.026481 12.853662 12.385889 39 H 8.153802 8.194041 9.479218 10.610471 10.587431 40 H 5.895916 6.129897 7.470277 8.476699 8.315523 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226041 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927911 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956617 4.914228 0.000000 35 H 2.824334 7.117138 4.793909 3.491829 0.000000 36 H 7.844006 8.692566 8.555318 5.240097 5.202169 37 H 9.137873 8.320801 9.275945 5.648725 6.813211 38 H 11.038845 9.063667 10.896935 7.035369 8.940036 39 H 9.445041 7.327778 9.457067 5.023230 8.080634 40 H 7.124025 6.406653 7.537736 2.760463 5.623171 41 H 3.368442 5.282091 4.153958 3.166231 4.518356 42 H 3.389593 8.028339 4.804123 6.929048 6.056314 43 H 2.135144 8.044036 4.123781 6.554277 4.566897 44 H 2.794777 5.150980 2.700694 3.634142 2.571260 45 H 4.099361 4.583052 3.797435 2.546993 3.019469 46 H 4.247884 7.381617 6.215939 2.660786 3.061638 47 H 4.429022 8.571895 6.826819 3.898462 2.516649 48 H 3.068106 7.874332 5.718272 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308850 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298463 4.957222 4.301648 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814395 10.102525 7.348757 5.443086 42 H 11.085499 12.244313 13.925665 11.587170 9.496214 43 H 9.711951 11.159200 13.134135 11.549268 9.234246 44 H 6.034588 7.108909 9.064585 8.301783 6.104172 45 H 4.819501 5.519767 7.341644 6.672077 4.591747 46 H 5.809220 6.874061 8.448862 6.369912 4.033740 47 H 5.372336 6.959534 8.856129 7.532493 5.145959 48 H 6.701110 8.107868 9.919503 8.081778 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762853 4.396053 47 H 4.894154 6.877869 5.989448 4.917826 4.818019 48 H 3.550423 5.136698 4.551164 4.417392 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151904255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3030 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000133 -0.000000975 -0.000000745 2 9 0.000000051 -0.000000222 -0.000000099 3 9 0.000001016 0.000001333 0.000000482 4 8 0.000000368 0.000000295 0.000000133 5 7 -0.000001489 0.000001431 0.000001289 6 7 -0.000000140 -0.000000431 -0.000000113 7 7 -0.000001353 0.000001553 0.000002170 8 7 -0.000000013 -0.000000361 -0.000000426 9 7 -0.000000258 -0.000000233 0.000000025 10 6 -0.000000470 0.000000748 0.000001027 11 6 0.000000001 -0.000001087 -0.000000401 12 6 -0.000000569 0.000000019 0.000000355 13 6 0.000000046 0.000000348 -0.000000049 14 6 0.000000280 -0.000000181 -0.000000376 15 6 0.000000806 -0.000000070 -0.000000509 16 6 0.000000181 -0.000000597 -0.000000485 17 6 -0.000000259 -0.000001043 -0.000000756 18 6 -0.000000053 -0.000000642 -0.000000394 19 6 -0.000000284 -0.000000138 -0.000000115 20 6 -0.000000093 -0.000000576 -0.000000350 21 6 -0.000000442 -0.000000782 -0.000000553 22 6 -0.000000275 -0.000000818 -0.000000351 23 6 -0.000000192 -0.000000413 -0.000000106 24 6 0.000000008 -0.000000087 -0.000000039 25 6 0.000000016 -0.000000180 -0.000000197 26 6 0.000000226 0.000000387 0.000000116 27 6 0.000000485 0.000000756 0.000000334 28 6 0.000000528 0.000001041 0.000000488 29 6 0.000000641 0.000000833 0.000000263 30 6 0.000000386 0.000000406 0.000000207 31 6 0.000000212 0.000000256 0.000000121 32 1 -0.000000964 0.000000844 0.000001315 33 1 -0.000000574 0.000000398 0.000000760 34 1 0.000000208 0.000000119 0.000000074 35 1 0.000000113 -0.000000384 -0.000000483 36 1 -0.000000334 -0.000001318 -0.000000835 37 1 -0.000000593 -0.000001093 -0.000000559 38 1 -0.000000635 -0.000000936 -0.000000366 39 1 0.000000207 0.000000203 0.000000031 40 1 0.000000258 0.000000043 -0.000000154 41 1 0.000000599 0.000000877 0.000000344 42 1 0.000000737 0.000001033 0.000000393 43 1 0.000000309 0.000000314 0.000000087 44 1 -0.000000570 -0.000000203 0.000000077 45 1 -0.000000605 -0.000000299 0.000000183 46 1 0.000000852 0.000000094 -0.000000493 47 1 0.000000861 -0.000000339 -0.000000827 48 1 0.000000903 0.000000078 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 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 0.000000957 RMS 0.000000125 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= -8.19D-12 DEPred=-3.63D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.69565490D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Quartic linear search produced a step of -0.39777. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R6 1.84336 0.00000 -0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 0.00000 -0.00000 2.46308 R14 2.60277 0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 -0.00000 0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 0.00000 -0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A26 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 -0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 -0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 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2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 -0.00000 0.00000 2.08212 A79 2.12073 0.00000 0.00000 -0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 -0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 -0.00000 -0.00000 0.00000 0.00000 -2.96656 D8 0.00355 0.00000 0.00001 0.00000 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 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D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.875888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973216 6.686270 2 9 0 -2.017050 10.803558 2.800264 3 9 0 2.367682 9.393039 -0.053802 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115173 11.191252 5.098503 6 7 0 2.098564 10.919097 5.979722 7 7 0 2.727769 12.578474 4.577377 8 7 0 -0.485003 7.382059 6.489159 9 7 0 3.758852 4.215553 11.981482 10 6 0 3.039445 11.775691 5.626287 11 6 0 1.508620 12.177237 4.271044 12 6 0 -0.112514 10.433356 5.107230 13 6 0 -0.056902 9.194243 4.173444 14 6 0 -1.349256 8.335518 4.372092 15 6 0 -1.353005 7.109453 3.452109 16 6 0 -1.469537 7.890087 5.802524 17 6 0 -2.182034 7.279776 8.045881 18 6 0 -0.861746 7.036281 7.768037 19 6 0 2.977924 4.697878 11.268849 20 6 0 0.125392 6.445017 8.681239 21 6 0 -0.112225 6.373123 10.060940 22 6 0 0.817150 5.799497 10.912010 23 6 0 2.015262 5.289622 10.393447 24 6 0 2.268018 5.364691 9.017976 25 6 0 1.329356 5.937636 8.174892 26 6 0 0.057228 9.651100 2.724516 27 6 0 1.174572 9.305663 1.964304 28 6 0 1.282519 9.740928 0.652589 29 6 0 0.310021 10.521383 0.047562 30 6 0 -0.809294 10.873656 0.794000 31 6 0 -0.914877 10.437468 2.104073 32 1 0 3.984002 11.826390 6.150816 33 1 0 0.881853 12.566865 3.480827 34 1 0 0.929521 8.011450 5.323502 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732088 7.071798 8.952315 37 1 0 -1.024540 6.785475 10.479744 38 1 0 0.627207 5.750493 11.978815 39 1 0 3.196451 4.971503 8.617813 40 1 0 1.520105 5.990635 7.108880 41 1 0 1.954788 8.699935 2.408054 42 1 0 0.430101 10.843362 -0.980667 43 1 0 -1.602564 11.481858 0.373416 44 1 0 -0.937595 11.088657 4.821828 45 1 0 -0.264830 10.108363 6.138161 46 1 0 -0.464712 6.500491 3.634447 47 1 0 -2.240782 6.497987 3.633354 48 1 0 -1.355317 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431359 3.904232 5.598982 2.832826 0.000000 6 N 5.897982 5.201978 6.229341 3.087749 1.348211 7 N 7.617658 5.368591 5.632450 4.462112 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359408 9 N 9.344969 12.690848 13.175348 9.030892 10.150114 10 C 7.183251 5.873635 6.196104 4.046333 2.079170 11 C 6.594928 4.059622 5.214791 3.773694 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841393 15 C 3.714105 3.809497 5.599080 2.948704 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251360 17 C 1.713962 6.321452 9.527364 4.987028 5.904088 18 C 2.541439 6.340810 8.784344 4.085920 5.319625 19 C 8.185960 11.573505 12.272708 7.996027 9.149148 20 C 3.980823 7.627110 9.487869 4.765582 6.028467 21 C 4.697830 8.716336 10.843331 6.088788 7.024717 22 C 6.071532 9.943527 11.643313 6.976341 7.934526 23 C 6.761468 10.213690 11.229749 6.781302 7.979714 24 C 6.292359 9.306074 9.926464 5.622805 7.116188 25 C 4.977435 7.985127 8.984951 4.484003 6.091840 26 C 5.256064 2.374137 3.622685 2.353699 3.021114 27 C 6.417410 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340744 4.028136 4.679487 29 C 7.827603 3.615557 2.348916 4.940199 5.158391 30 C 6.911246 2.342795 3.606130 4.791650 4.725801 31 C 5.591025 1.354064 4.064782 3.681009 3.695390 32 H 7.961147 6.948742 6.857913 4.775337 3.121048 33 H 6.793473 3.460644 4.977395 4.253100 2.136264 34 H 4.123363 4.779631 5.735198 0.975462 3.193154 35 H 2.838203 2.280769 6.221135 3.353831 4.118529 36 H 2.449561 7.230839 10.606883 6.051084 6.828117 37 H 4.422072 8.723788 11.369352 6.590008 7.276468 38 H 6.770048 10.806079 12.691780 7.998595 8.785139 39 H 7.118075 9.748709 9.769020 5.809864 7.443288 40 H 4.919147 7.364772 7.974883 3.631068 5.590349 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127533 43 H 7.349192 2.553719 4.506499 5.761040 5.458663 44 H 4.156936 2.309378 6.129581 3.357636 2.073869 45 H 3.483349 3.833423 6.766256 2.730059 2.039104 46 H 4.209361 4.649946 5.476538 2.608508 5.161660 47 H 3.466508 4.391132 6.573765 3.933046 5.952801 48 H 4.608316 3.474435 4.879200 3.346278 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409646 6.401527 0.000000 9 N 9.149600 11.217056 7.629068 0.000000 10 C 1.320579 1.357134 5.698270 9.902613 0.000000 11 C 2.202392 1.319529 5.646973 11.309413 2.083591 12 C 2.426119 3.598539 3.370296 10.045093 3.464986 13 C 3.299060 4.401202 2.971501 10.015628 4.285090 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728485 6.915862 3.170397 10.356445 6.767160 16 C 4.683764 6.410877 1.303407 8.889195 5.954822 17 C 5.986417 8.013295 2.305159 7.757096 7.302844 18 C 5.199785 7.333542 1.377326 6.859997 6.501415 19 C 8.212898 10.341285 6.483990 1.162038 9.051946 20 C 5.586502 7.825175 2.460863 5.391117 6.800039 21 C 6.496907 8.754508 3.730218 4.829993 7.667262 22 C 7.223558 9.472728 4.874599 3.508028 8.282051 23 C 7.153943 9.352097 5.086559 2.591445 8.114424 24 C 6.333334 8.483452 4.247801 3.510765 7.293804 25 C 5.497763 7.681042 2.867045 4.833027 6.595656 26 C 4.046138 4.374290 4.428894 11.355114 4.672021 27 C 4.424987 4.466752 5.189292 11.529596 4.794675 28 C 5.516553 5.054145 6.538651 12.845459 5.653735 29 C 6.208670 5.531397 7.209826 13.931130 6.336025 30 C 5.945537 5.452630 6.688143 13.797031 6.243193 31 C 4.932894 4.895918 5.361837 12.574545 5.462004 32 H 2.099364 2.149293 6.311779 9.590214 1.081614 33 H 3.231099 2.147082 6.148217 12.258983 3.143907 34 H 3.201827 4.964686 1.937981 8.169617 4.325849 35 H 5.080484 6.137190 3.321331 10.944400 6.141040 36 H 6.853701 8.903572 3.348550 7.711439 8.154733 37 H 6.862274 9.081663 4.070845 5.633876 8.060662 38 H 8.054097 10.286641 5.833981 3.487585 9.081659 39 H 6.598390 8.626169 4.888256 3.493140 7.434437 40 H 5.089141 7.160069 2.518049 5.648465 6.162253 41 H 4.207393 4.510713 4.934045 10.724498 4.581896 42 H 7.157969 6.259533 8.283498 14.934047 7.164478 43 H 6.741344 6.134138 7.447121 14.706841 7.016213 44 H 3.253879 3.964115 4.089463 10.979837 4.115340 45 H 2.503602 4.182481 2.757610 9.222778 3.736339 46 H 5.620923 6.929858 2.987801 9.629768 6.638846 47 H 6.624318 7.908857 3.466983 10.530734 7.727014 48 H 6.082199 6.931863 4.177763 11.319921 6.979251 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781595 4.814264 3.912139 4.671086 18 C 6.654099 4.379654 4.269154 3.668532 4.344413 19 C 10.347413 8.967278 8.931531 8.917520 9.256029 20 C 7.363525 5.360690 5.283152 4.931260 5.474572 21 C 8.356900 6.405055 6.528735 6.143633 6.764493 22 C 9.233425 7.485479 7.595824 7.341338 7.878812 23 C 9.229288 7.676557 7.630752 7.540171 7.927117 24 C 8.337915 6.830244 6.598501 6.595053 6.865485 25 C 7.362390 5.630368 5.342171 5.233171 5.556338 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620543 3.664088 28 C 4.368059 4.719046 3.806486 4.768241 4.659180 29 C 4.692152 5.078043 4.349578 5.121794 5.098810 30 C 4.377429 4.391278 3.848008 4.420006 4.640085 31 C 3.687261 3.108497 2.562035 3.122625 3.617297 32 H 3.127963 4.450961 5.212207 6.617680 7.616834 33 H 1.081243 2.861085 3.568691 4.865850 5.897352 34 H 4.335528 2.645419 1.922151 2.490588 3.086363 35 H 4.918218 2.741258 2.168082 1.093867 2.154942 36 H 8.121786 5.739941 5.873585 4.948500 5.670587 37 H 8.604415 6.557647 6.819671 6.309634 7.042763 38 H 10.074208 8.348358 8.558694 8.273511 8.858483 39 H 8.582877 7.287337 6.940336 7.071505 7.207834 40 H 6.806431 5.139049 4.622428 4.606703 4.783146 41 H 3.970066 3.816286 2.721735 3.860952 3.815911 42 H 5.524752 6.125767 5.433380 6.173121 6.063914 43 H 5.035327 5.072337 4.697070 5.094412 5.353369 44 H 2.733558 1.091619 2.187425 2.819841 4.228802 45 H 3.303255 1.091623 2.176916 2.727262 4.170428 46 H 6.043570 4.214328 2.777251 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238082 2.825266 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941202 3.761912 2.452557 2.423086 25 C 4.156200 3.761361 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125460 8.527671 7.908388 11.874836 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209152 7.960239 12.736001 9.093681 31 C 4.524968 6.847027 6.606919 11.493037 7.764080 32 H 6.734752 7.891956 7.002987 8.833014 7.088801 33 H 5.726392 7.627610 7.211634 11.267996 8.068057 34 H 2.449423 4.198627 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826445 2.740039 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181863 5.880758 4.631888 2.674064 3.406856 40 H 3.775241 4.030593 2.683482 4.593670 2.150349 41 H 4.889201 7.135491 6.279333 9.776347 6.912612 42 H 7.638203 10.049924 9.628217 13.939477 10.620298 43 H 6.511047 8.766984 8.659815 13.627682 9.867904 44 H 3.387562 5.143026 5.010754 9.886224 6.130937 45 H 2.546512 3.913563 3.528526 8.130975 4.476564 46 H 2.764274 4.797628 4.187037 8.566520 5.081478 47 H 2.690365 4.481634 4.391709 9.422106 5.575189 48 H 3.434141 5.704551 5.400858 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037085 7.928968 6.716749 27 C 8.706959 9.616776 9.374743 8.153598 7.066750 28 C 10.089821 11.000326 10.734774 9.492226 8.429251 29 C 10.846847 11.857049 11.718213 10.530601 9.386334 30 C 10.325545 11.435320 11.459012 10.365921 9.133219 31 C 8.970779 10.103981 10.188217 9.146908 7.882887 32 H 7.861696 8.307910 8.037736 7.274528 6.769154 33 H 9.091122 10.051066 10.100851 9.189819 8.135181 34 H 5.119831 6.011388 5.855897 4.737726 3.548380 35 H 6.800506 8.070182 8.399377 7.541771 6.166713 36 H 2.929314 4.249264 5.271655 5.283899 4.287894 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261552 9.056712 8.683340 7.410332 6.424786 42 H 11.924522 12.923860 12.756459 11.548447 10.425885 43 H 11.052981 12.214999 12.322073 11.275174 10.009874 44 H 7.096886 8.254978 8.566862 7.787644 6.550963 45 H 5.418809 6.521245 6.821037 6.100088 4.907613 46 H 6.437412 7.422768 7.300723 6.143309 4.914380 47 H 6.772017 7.925760 8.079166 7.113916 5.803917 48 H 7.827755 8.929297 8.928944 7.816098 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647209 5.636829 6.471296 7.242298 7.251129 33 H 3.123091 3.608457 4.018132 4.037115 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758815 4.037041 4.994120 5.048805 4.095584 36 H 7.295105 8.311704 9.598269 10.022409 9.203769 37 H 8.338200 9.148779 10.518089 11.161025 10.515379 38 H 10.058909 10.640924 12.026488 12.853669 12.385896 39 H 8.153790 8.194029 9.479206 10.610459 10.587419 40 H 5.895902 6.129883 7.470264 8.476685 8.315510 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967088 4.035603 45 H 3.459160 4.487459 5.711462 6.131593 5.426065 46 H 3.320652 3.653165 4.737586 5.443668 5.226035 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663569 3.188122 3.927913 4.238669 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504171 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433067 4.956619 4.914217 0.000000 35 H 2.824333 7.117139 4.793910 3.491829 0.000000 36 H 7.844004 8.692549 8.555320 5.240097 5.202168 37 H 9.137884 8.320813 9.275971 5.648735 6.813216 38 H 11.038853 9.063673 10.896952 7.035376 8.940040 39 H 9.445030 7.327741 9.457034 5.023219 8.080630 40 H 7.124012 6.406615 7.537701 2.760445 5.623166 41 H 3.368442 5.282111 4.153935 3.166231 4.518356 42 H 3.389593 8.028362 4.804110 6.929047 6.056313 43 H 2.135144 8.044052 4.123782 6.554276 4.566895 44 H 2.794773 5.150978 2.700699 3.634144 2.571260 45 H 4.099358 4.583050 3.797438 2.546996 3.019463 46 H 4.247879 7.381623 6.215925 2.660787 3.061638 47 H 4.429022 8.571898 6.826815 3.898461 2.516651 48 H 3.068104 7.874346 5.718264 3.755442 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308839 0.000000 38 H 4.710670 2.458998 0.000000 39 H 6.298468 4.957221 4.301647 0.000000 40 H 4.759024 4.297640 4.956934 2.475004 0.000000 41 H 8.212489 8.814405 10.102531 7.348744 5.443071 42 H 11.085498 12.244323 13.925672 11.587158 9.496202 43 H 9.711949 11.159211 13.134143 11.549257 9.234234 44 H 6.034590 7.108934 9.064605 8.301771 6.104157 45 H 4.819497 5.519790 7.341662 6.672066 4.591729 46 H 5.809226 6.874061 8.448862 6.369918 4.033750 47 H 5.372335 6.959522 8.856118 7.532495 5.145965 48 H 6.701111 8.107867 9.919502 8.081782 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773787 0.000000 46 H 3.492216 6.400039 6.061604 4.762852 4.396053 47 H 4.894154 6.877870 5.989448 4.917827 4.818015 48 H 3.550428 5.136697 4.551160 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154483817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000196 -0.000000964 -0.000000739 2 9 -0.000000032 -0.000000154 -0.000000140 3 9 0.000000955 0.000001354 0.000000519 4 8 0.000000252 0.000000297 0.000000120 5 7 -0.000000469 0.000000370 0.000000641 6 7 -0.000000677 0.000000331 0.000000740 7 7 -0.000000693 0.000000845 0.000001091 8 7 -0.000000011 -0.000000254 -0.000000400 9 7 -0.000000295 -0.000000149 -0.000000023 10 6 -0.000000990 0.000000505 0.000001032 11 6 -0.000000814 0.000000405 0.000000862 12 6 -0.000000355 -0.000000196 0.000000223 13 6 -0.000000020 0.000000246 0.000000015 14 6 0.000000233 -0.000000282 -0.000000384 15 6 0.000000798 -0.000000090 -0.000000542 16 6 0.000000317 -0.000000562 -0.000000399 17 6 -0.000000282 -0.000001058 -0.000000778 18 6 -0.000000078 -0.000000643 -0.000000505 19 6 -0.000000157 -0.000000334 0.000000021 20 6 -0.000000162 -0.000000573 -0.000000332 21 6 -0.000000385 -0.000000752 -0.000000421 22 6 -0.000000373 -0.000000782 -0.000000340 23 6 -0.000000287 -0.000000311 -0.000000157 24 6 0.000000063 -0.000000077 -0.000000110 25 6 0.000000090 -0.000000293 -0.000000256 26 6 0.000000334 0.000000295 0.000000151 27 6 0.000000554 0.000000750 0.000000264 28 6 0.000000560 0.000001030 0.000000463 29 6 0.000000663 0.000000819 0.000000281 30 6 0.000000380 0.000000454 0.000000108 31 6 0.000000185 0.000000280 0.000000052 32 1 -0.000000936 0.000000797 0.000001252 33 1 -0.000000595 0.000000473 0.000000718 34 1 0.000000151 0.000000134 0.000000097 35 1 0.000000134 -0.000000453 -0.000000453 36 1 -0.000000340 -0.000001334 -0.000000837 37 1 -0.000000587 -0.000001109 -0.000000554 38 1 -0.000000639 -0.000000949 -0.000000382 39 1 0.000000232 0.000000210 0.000000029 40 1 0.000000274 0.000000058 -0.000000152 41 1 0.000000574 0.000000886 0.000000338 42 1 0.000000726 0.000001035 0.000000395 43 1 0.000000298 0.000000325 0.000000075 44 1 -0.000000499 -0.000000219 0.000000112 45 1 -0.000000516 -0.000000168 0.000000146 46 1 0.000000853 0.000000080 -0.000000472 47 1 0.000000856 -0.000000342 -0.000000861 48 1 0.000000908 0.000000068 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000030 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= -5.18D-11 DEPred=-2.88D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.66792496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.225733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686266 2 9 0 -2.017048 10.803558 2.800266 3 9 0 2.367688 9.393046 -0.053798 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098570 10.919096 5.979709 7 7 0 2.727755 12.578487 4.577371 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758849 4.215552 11.981486 10 6 0 3.039444 11.775697 5.626271 11 6 0 1.508604 12.177248 4.271047 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697877 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373145 10.060942 22 6 0 0.817158 5.799519 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268006 5.364665 9.017975 25 6 0 1.329344 5.937610 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984006 11.826395 6.150791 33 1 0 0.881828 12.566879 3.480840 34 1 0 0.929523 8.011448 5.323503 35 1 0 -2.212379 8.964075 4.134458 36 1 0 -2.732090 7.071787 8.952311 37 1 0 -1.024522 6.785517 10.479747 38 1 0 0.627223 5.750534 11.978821 39 1 0 3.196430 4.971459 8.617811 40 1 0 1.520085 5.990590 7.108875 41 1 0 1.954792 8.699938 2.408057 42 1 0 0.430106 10.843370 -0.980662 43 1 0 -1.602560 11.481863 0.373420 44 1 0 -0.937599 11.088651 4.821836 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355306 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431363 3.904227 5.598978 2.832830 0.000000 6 N 5.897993 5.201973 6.229323 3.087745 1.348211 7 N 7.617661 5.368579 5.632443 4.462120 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175350 9.030892 10.150119 10 C 7.183259 5.873625 6.196085 4.046333 2.079170 11 C 6.594927 4.059611 5.214795 3.773704 1.345978 12 C 4.082270 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599080 2.948701 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904092 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272710 7.996028 9.149154 20 C 3.980823 7.627110 9.487870 4.765582 6.028471 21 C 4.697831 8.716328 10.843325 6.088780 7.024704 22 C 6.071533 9.943520 11.643308 6.976335 7.934516 23 C 6.761467 10.213690 11.229751 6.781302 7.979719 24 C 6.292358 9.306081 9.926472 5.622814 7.116210 25 C 4.977434 7.985135 8.984960 4.484013 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028136 4.679482 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948731 6.857886 4.775334 3.121048 33 H 6.793467 3.460631 4.977414 4.253114 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280771 6.221135 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051084 6.828122 37 H 4.422073 8.723772 11.369339 6.589993 7.276441 38 H 6.770049 10.806068 12.691771 7.998585 8.785119 39 H 7.118074 9.748721 9.769035 5.809879 7.443321 40 H 4.919145 7.364787 7.974900 3.631089 5.590390 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127526 43 H 7.349192 2.553719 4.506499 5.761040 5.458655 44 H 4.156931 2.309379 6.129584 3.357636 2.073868 45 H 3.483354 3.833427 6.766255 2.730057 2.039104 46 H 4.209358 4.649951 5.476544 2.608507 5.161662 47 H 3.466509 4.391132 6.573764 3.933045 5.952801 48 H 4.608318 3.474440 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320578 1.357134 5.698278 9.902630 0.000000 11 C 2.202393 1.319530 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356444 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986429 8.013302 2.305159 7.757095 7.302856 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212908 10.341302 6.483990 1.162038 9.051963 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496900 8.754499 3.730216 4.829993 7.667257 22 C 7.223553 9.472724 4.874597 3.508028 8.282049 23 C 7.153953 9.352113 5.086559 2.591445 8.114440 24 C 6.333362 8.483488 4.247803 3.510765 7.293840 25 C 5.497793 7.681077 2.867048 4.833027 6.595692 26 C 4.046127 4.374284 4.428894 11.355114 4.672010 27 C 4.424972 4.466748 5.189292 11.529597 4.794661 28 C 5.516536 5.054137 6.538651 12.845461 5.653717 29 C 6.208654 5.531384 7.209827 13.931131 6.336005 30 C 5.945525 5.452614 6.688143 13.797031 6.243176 31 C 4.932884 4.895906 5.361837 12.574545 5.461991 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201827 4.964696 1.937980 8.169617 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853716 8.903581 3.348550 7.711437 8.154748 37 H 6.862253 9.081637 4.070840 5.633877 8.060641 38 H 8.054082 10.286625 5.833978 3.487586 9.081646 39 H 6.598429 8.626221 4.888259 3.493139 7.434487 40 H 5.089187 7.160123 2.518054 5.648465 6.162306 41 H 4.207379 4.510714 4.934045 10.724500 4.581885 42 H 7.157952 6.259518 8.283498 14.934048 7.164457 43 H 6.741332 6.134120 7.447121 14.706841 7.016195 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503605 4.182481 2.757608 9.222772 3.736341 46 H 5.620920 6.929863 2.987798 9.629765 6.638845 47 H 6.624318 7.908857 3.466986 10.530738 7.727014 48 H 6.082190 6.931857 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269154 3.668531 4.344413 19 C 10.347423 8.967275 8.931531 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356887 6.405039 6.528727 6.143630 6.764495 22 C 9.233416 7.485465 7.595817 7.341335 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927117 24 C 8.337943 6.830254 6.598509 6.595055 6.865481 25 C 7.362418 5.630380 5.342180 5.233174 5.556334 26 C 3.298432 2.513576 1.523527 2.534455 2.996352 27 C 3.698460 3.578584 2.531648 3.620543 3.664089 28 C 4.368060 4.719046 3.806486 4.768241 4.659181 29 C 4.692147 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391278 3.848008 4.420007 4.640088 31 C 3.687253 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568697 4.865851 5.897356 34 H 4.335538 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604385 6.557619 6.819655 6.309628 7.042766 38 H 10.074188 8.348337 8.558683 8.273508 8.858487 39 H 8.582919 7.287356 6.940349 7.071509 7.207829 40 H 6.806477 5.139075 4.622447 4.606708 4.783138 41 H 3.970075 3.816286 2.721735 3.860953 3.815911 42 H 5.524747 6.125767 5.433381 6.173122 6.063916 43 H 5.035315 5.072337 4.697070 5.094413 5.353372 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867106 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734758 7.891972 7.003002 8.833036 7.088818 33 H 5.726391 7.627606 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775243 4.030589 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867904 44 H 3.387558 5.143021 5.010747 9.886219 6.130931 45 H 2.546514 3.913564 3.528524 8.130970 4.476560 46 H 2.764271 4.797624 4.187033 8.566517 5.081474 47 H 2.690367 4.481637 4.391713 9.422110 5.575193 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037085 7.928976 6.716758 27 C 8.706952 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846840 11.857043 11.718214 10.530609 9.386343 30 C 10.325537 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188217 9.146916 7.882895 32 H 7.861695 8.307912 8.037757 7.274569 6.769194 33 H 9.091107 10.051055 10.100859 9.189844 8.135207 34 H 5.119823 6.011382 5.855897 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541773 6.166716 36 H 2.929319 4.249266 5.271653 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096865 8.254960 8.566856 7.787651 6.550972 45 H 5.418791 6.521229 6.821032 6.100096 4.907624 46 H 6.437412 7.422768 7.300720 6.143302 4.914372 47 H 6.772027 7.925770 8.079170 7.113913 5.803913 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471271 7.242274 7.251108 33 H 3.123098 3.608474 4.018147 4.037122 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048806 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148765 10.518075 11.161011 10.515364 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153804 8.194044 9.479221 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824334 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692569 8.555316 5.240097 5.202169 37 H 9.137869 8.320796 9.275938 5.648721 6.813209 38 H 11.038842 9.063664 10.896930 7.035367 8.940035 39 H 9.445043 7.327797 9.457075 5.023233 8.080635 40 H 7.124028 6.406672 7.537744 2.760468 5.623172 41 H 3.368442 5.282093 4.153955 3.166231 4.518356 42 H 3.389593 8.028336 4.804116 6.929047 6.056313 43 H 2.135144 8.044032 4.123773 6.554277 4.566896 44 H 2.794776 5.150979 2.700693 3.634143 2.571260 45 H 4.099360 4.583053 3.797435 2.546994 3.019470 46 H 4.247885 7.381620 6.215936 2.660786 3.061638 47 H 4.429022 8.571897 6.826815 3.898462 2.516649 48 H 3.068107 7.874333 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814392 10.102523 7.348760 5.443090 42 H 11.085498 12.244309 13.925662 11.587173 9.496217 43 H 9.711950 11.159195 13.134132 11.549270 9.234249 44 H 6.034585 7.108902 9.064580 8.301787 6.104178 45 H 4.819500 5.519760 7.341638 6.672081 4.591753 46 H 5.809221 6.874063 8.448863 6.369910 4.033737 47 H 5.372338 6.959537 8.856131 7.532489 5.145954 48 H 6.701111 8.107869 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075224 1.773787 0.000000 46 H 3.492220 6.400045 6.061611 4.762852 4.396053 47 H 4.894154 6.877869 5.989448 4.917825 4.818019 48 H 3.550422 5.136698 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153634305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000019 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1641. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000039 -0.000001004 -0.000000751 2 9 0.000000029 -0.000000179 -0.000000125 3 9 0.000000900 0.000001368 0.000000548 4 8 0.000000207 0.000000376 0.000000133 5 7 -0.000000744 0.000000258 0.000000525 6 7 -0.000000718 0.000000315 0.000000698 7 7 -0.000000927 0.000000587 0.000001182 8 7 0.000000137 -0.000000404 -0.000000287 9 7 -0.000000243 -0.000000206 0.000000045 10 6 -0.000000651 0.000000827 0.000001044 11 6 -0.000000550 0.000000525 0.000000788 12 6 -0.000000385 0.000000017 0.000000198 13 6 0.000000181 -0.000000001 0.000000034 14 6 0.000000272 -0.000000182 -0.000000386 15 6 0.000000741 -0.000000114 -0.000000574 16 6 -0.000000098 -0.000000472 -0.000000549 17 6 -0.000000171 -0.000001068 -0.000000696 18 6 -0.000000106 -0.000000670 -0.000000382 19 6 -0.000000167 -0.000000285 -0.000000015 20 6 -0.000000130 -0.000000557 -0.000000389 21 6 -0.000000419 -0.000000817 -0.000000509 22 6 -0.000000608 -0.000000668 -0.000000297 23 6 -0.000000159 -0.000000387 -0.000000189 24 6 0.000000059 -0.000000059 -0.000000236 25 6 -0.000000003 -0.000000135 -0.000000181 26 6 0.000000226 0.000000424 0.000000057 27 6 0.000000432 0.000000770 0.000000384 28 6 0.000000782 0.000000945 0.000000341 29 6 0.000000547 0.000000883 0.000000304 30 6 0.000000318 0.000000450 0.000000219 31 6 0.000000248 0.000000157 0.000000073 32 1 -0.000000973 0.000000784 0.000001277 33 1 -0.000000569 0.000000412 0.000000794 34 1 0.000000154 0.000000196 0.000000011 35 1 0.000000171 -0.000000426 -0.000000443 36 1 -0.000000352 -0.000001295 -0.000000871 37 1 -0.000000583 -0.000001145 -0.000000545 38 1 -0.000000644 -0.000000978 -0.000000334 39 1 0.000000276 0.000000206 0.000000023 40 1 0.000000317 0.000000031 -0.000000144 41 1 0.000000585 0.000000874 0.000000367 42 1 0.000000750 0.000001040 0.000000357 43 1 0.000000312 0.000000320 0.000000064 44 1 -0.000000498 -0.000000231 0.000000147 45 1 -0.000000549 -0.000000284 0.000000123 46 1 0.000000871 0.000000091 -0.000000479 47 1 0.000000873 -0.000000346 -0.000000842 48 1 0.000000897 0.000000058 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.14D-11 DEPred=-7.23D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.47532455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.294603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973210 6.686268 2 9 0 -2.017049 10.803559 2.800266 3 9 0 2.367682 9.393039 -0.053802 4 8 0 1.083265 8.432206 4.456985 5 7 0 1.115173 11.191255 5.098502 6 7 0 2.098568 10.919099 5.979715 7 7 0 2.727765 12.578481 4.577372 8 7 0 -0.485001 7.382060 6.489160 9 7 0 3.758849 4.215550 11.981485 10 6 0 3.039446 11.775695 5.626278 11 6 0 1.508614 12.177242 4.271043 12 6 0 -0.112513 10.433357 5.107231 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353002 7.109452 3.452109 16 6 0 -1.469536 7.890087 5.802524 17 6 0 -2.182035 7.279770 8.045879 18 6 0 -0.861746 7.036279 7.768037 19 6 0 2.977922 4.697876 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799502 10.912012 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268014 5.364683 9.017977 25 6 0 1.329352 5.937628 8.174892 26 6 0 0.057229 9.651101 2.724517 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310021 10.521384 0.047563 30 6 0 -0.809293 10.873657 0.794001 31 6 0 -0.914876 10.437469 2.104075 32 1 0 3.984005 11.826394 6.150803 33 1 0 0.881844 12.566871 3.480830 34 1 0 0.929523 8.011451 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732090 7.071788 8.952311 37 1 0 -1.024536 6.785487 10.479745 38 1 0 0.627209 5.750502 11.978817 39 1 0 3.196445 4.971490 8.617814 40 1 0 1.520099 5.990622 7.108880 41 1 0 1.954789 8.699936 2.408055 42 1 0 0.430101 10.843363 -0.980666 43 1 0 -1.602563 11.481859 0.373418 44 1 0 -0.937596 11.088656 4.821831 45 1 0 -0.264826 10.108364 6.138163 46 1 0 -0.464711 6.500490 3.634451 47 1 0 -2.240781 6.497988 3.633351 48 1 0 -1.355310 7.415911 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431364 3.904229 5.598982 2.832828 0.000000 6 N 5.897990 5.201975 6.229334 3.087747 1.348211 7 N 7.617663 5.368585 5.632448 4.462115 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344969 12.690848 13.175351 9.030894 10.150120 10 C 7.183258 5.873630 6.196097 4.046333 2.079170 11 C 6.594931 4.059617 5.214793 3.773698 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841394 15 C 3.714103 3.809499 5.599078 2.948703 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251362 17 C 1.713962 6.321453 9.527364 4.987029 5.904094 18 C 2.541439 6.340810 8.784344 4.085921 5.319629 19 C 8.185960 11.573506 12.272711 7.996029 9.149154 20 C 3.980823 7.627110 9.487870 4.765583 6.028472 21 C 4.697830 8.716334 10.843330 6.088786 7.024716 22 C 6.071532 9.943525 11.643313 6.976340 7.934527 23 C 6.761468 10.213690 11.229751 6.781303 7.979720 24 C 6.292359 9.306077 9.926467 5.622809 7.116198 25 C 4.977434 7.985129 8.984954 4.484007 6.091851 26 C 5.256064 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585881 4.077848 1.340745 4.028136 4.679486 29 C 7.827603 3.615557 2.348916 4.940199 5.158389 30 C 6.911246 2.342795 3.606130 4.791650 4.725797 31 C 5.591025 1.354064 4.064782 3.681009 3.695387 32 H 7.961156 6.948736 6.857903 4.775336 3.121048 33 H 6.793473 3.460638 4.977404 4.253106 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051085 6.828124 37 H 4.422072 8.723783 11.369349 6.590004 7.276464 38 H 6.770049 10.806076 12.691779 7.998593 8.785137 39 H 7.118075 9.748713 9.769026 5.809869 7.443301 40 H 4.919146 7.364776 7.974889 3.631075 5.590364 41 H 6.557860 4.511602 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127531 43 H 7.349192 2.553719 4.506500 5.761040 5.458659 44 H 4.156937 2.309377 6.129583 3.357636 2.073869 45 H 3.483355 3.833424 6.766256 2.730058 2.039104 46 H 4.209357 4.649949 5.476541 2.608509 5.161662 47 H 3.466506 4.391131 6.573763 3.933046 5.952801 48 H 4.608316 3.474438 4.879195 3.346275 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149608 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698274 9.902625 0.000000 11 C 2.202392 1.319529 5.646975 11.309422 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299058 4.401202 2.971501 10.015629 4.285089 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728484 6.915862 3.170397 10.356444 6.767158 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986427 8.013302 2.305159 7.757096 7.302854 18 C 5.199793 7.333549 1.377326 6.859997 6.501423 19 C 8.212907 10.341297 6.483990 1.162038 9.051959 20 C 5.586509 7.825183 2.460863 5.391118 6.800049 21 C 6.496910 8.754510 3.730217 4.829993 7.667267 22 C 7.223563 9.472733 4.874598 3.508029 8.282057 23 C 7.153952 9.352108 5.086559 2.591445 8.114435 24 C 6.333347 8.483468 4.247802 3.510766 7.293820 25 C 5.497776 7.681057 2.867047 4.833027 6.595672 26 C 4.046133 4.374287 4.428894 11.355116 4.672016 27 C 4.424981 4.466750 5.189292 11.529598 4.794670 28 C 5.516546 5.054142 6.538650 12.845462 5.653728 29 C 6.208663 5.531392 7.209826 13.931132 6.336017 30 C 5.945532 5.452623 6.688143 13.797032 6.243185 31 C 4.932889 4.895913 5.361837 12.574546 5.461998 32 H 2.099364 2.149293 6.311784 9.590229 1.081614 33 H 3.231098 2.147082 6.148218 12.258991 3.143907 34 H 3.201827 4.964690 1.937981 8.169619 4.325851 35 H 5.080485 6.137189 3.321331 10.944401 6.141040 36 H 6.853713 8.903582 3.348550 7.711438 8.154745 37 H 6.862273 9.081660 4.070843 5.633877 8.060662 38 H 8.054099 10.286643 5.833980 3.487586 9.081663 39 H 6.598405 8.626189 4.888257 3.493140 7.434457 40 H 5.089157 7.160089 2.518051 5.648465 6.162272 41 H 4.207388 4.510714 4.934045 10.724500 4.581892 42 H 7.157962 6.259527 8.283498 14.934049 7.164470 43 H 6.741338 6.134130 7.447121 14.706842 7.016205 44 H 3.253880 3.964115 4.089460 10.979837 4.115340 45 H 2.503603 4.182481 2.757609 9.222777 3.736340 46 H 5.620922 6.929861 2.987799 9.629766 6.638847 47 H 6.624318 7.908857 3.466986 10.530737 7.727014 48 H 6.082194 6.931859 4.177762 11.319919 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781599 4.814265 3.912139 4.671084 18 C 6.654103 4.379655 4.269155 3.668532 4.344412 19 C 10.347421 8.967279 8.931533 8.917521 9.256028 20 C 7.363530 5.360691 5.283153 4.931260 5.474571 21 C 8.356900 6.405052 6.528733 6.143632 6.764493 22 C 9.233427 7.485477 7.595823 7.341337 7.878812 23 C 9.229296 7.676558 7.630753 7.540171 7.927116 24 C 8.337928 6.830249 6.598504 6.595054 6.865483 25 C 7.362402 5.630373 5.342174 5.233173 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806485 4.768240 4.659179 29 C 4.692150 5.078043 4.349578 5.121793 5.098810 30 C 4.377425 4.391278 3.848007 4.420006 4.640086 31 C 3.687257 3.108496 2.562035 3.122625 3.617298 32 H 3.127963 4.450961 5.212206 6.617680 7.616832 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335532 2.645419 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121792 5.739945 5.873587 4.948500 5.670584 37 H 8.604410 6.557640 6.819666 6.309632 7.042763 38 H 10.074207 8.348354 8.558692 8.273510 8.858484 39 H 8.582893 7.287344 6.940340 7.071507 7.207833 40 H 6.806447 5.139058 4.622435 4.606705 4.783144 41 H 3.970070 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433380 6.173121 6.063913 43 H 5.035322 5.072336 4.697069 5.094412 5.353369 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125459 8.527671 7.908388 11.874839 8.755639 29 C 6.573441 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960239 12.736003 9.093681 31 C 4.524968 6.847028 6.606919 11.493039 7.764080 32 H 6.734756 7.891968 7.002996 8.833029 7.088812 33 H 5.726392 7.627612 7.211637 11.268004 8.068061 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826444 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638202 10.049924 9.628217 13.939479 10.620298 43 H 6.511046 8.766984 8.659815 13.627683 9.867904 44 H 3.387561 5.143027 5.010753 9.886224 6.130936 45 H 2.546514 3.913568 3.528528 8.130975 4.476565 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690366 4.481633 4.391711 9.422109 5.575191 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037086 7.928971 6.716753 27 C 8.706958 9.616776 9.374744 8.153602 7.066754 28 C 10.089819 11.000325 10.734776 9.492230 8.429254 29 C 10.846845 11.857049 11.718215 10.530604 9.386338 30 C 10.325543 11.435319 11.459013 10.365924 9.133222 31 C 8.970776 10.103980 10.188217 9.146911 7.882890 32 H 7.861703 8.307919 8.037750 7.274546 6.769172 33 H 9.091120 10.051067 10.100858 9.189830 8.135192 34 H 5.119829 6.011387 5.855898 4.737729 3.548384 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261552 9.056712 8.683342 7.410337 6.424790 42 H 11.924521 12.923859 12.756461 11.548451 10.425888 43 H 11.052979 12.214998 12.322074 11.275177 10.009877 44 H 7.096880 8.254974 8.566861 7.787647 6.550967 45 H 5.418806 6.521242 6.821037 6.100091 4.907617 46 H 6.437410 7.422765 7.300720 6.143305 4.914375 47 H 6.772020 7.925764 8.079168 7.113917 5.803917 48 H 7.827754 8.929296 8.928942 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647204 5.636822 6.471286 7.242289 7.251120 33 H 3.123094 3.608464 4.018138 4.037118 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598269 10.022410 9.203770 37 H 8.338196 9.148775 10.518085 11.161021 10.515374 38 H 10.058907 10.640922 12.026486 12.853667 12.385894 39 H 8.153795 8.194035 9.479212 10.610465 10.587424 40 H 5.895908 6.129889 7.470270 8.476691 8.315515 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663567 3.188118 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504165 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956620 4.914221 0.000000 35 H 2.824332 7.117139 4.793908 3.491830 0.000000 36 H 7.844005 8.692564 8.555324 5.240098 5.202169 37 H 9.137880 8.320816 9.275964 5.648731 6.813214 38 H 11.038850 9.063680 10.896950 7.035374 8.940039 39 H 9.445034 7.327762 9.457050 5.023224 8.080632 40 H 7.124017 6.406636 7.537716 2.760453 5.623168 41 H 3.368442 5.282104 4.153944 3.166231 4.518356 42 H 3.389593 8.028352 4.804113 6.929047 6.056312 43 H 2.135144 8.044043 4.123778 6.554276 4.566895 44 H 2.794774 5.150979 2.700697 3.634143 2.571260 45 H 4.099359 4.583051 3.797437 2.546995 3.019466 46 H 4.247882 7.381623 6.215931 2.660787 3.061638 47 H 4.429020 8.571898 6.826814 3.898463 2.516650 48 H 3.068105 7.874339 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814402 10.102530 7.348750 5.443077 42 H 11.085498 12.244319 13.925670 11.587164 9.496207 43 H 9.711950 11.159206 13.134140 11.549262 9.234238 44 H 6.034592 7.108925 9.064599 8.301777 6.104163 45 H 4.819503 5.519783 7.341657 6.672071 4.591737 46 H 5.809220 6.874058 8.448859 6.369914 4.033744 47 H 5.372334 6.959527 8.856123 7.532496 5.145964 48 H 6.701109 8.107866 9.919501 8.081779 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917826 4.818018 48 H 3.550423 5.136695 4.551161 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152682065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2452 2210. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000175 -0.000001015 -0.000000762 2 9 -0.000000091 -0.000000136 -0.000000101 3 9 0.000000875 0.000001381 0.000000575 4 8 0.000000221 0.000000306 0.000000138 5 7 -0.000000454 0.000000214 0.000000600 6 7 -0.000000664 0.000000381 0.000000785 7 7 -0.000000777 0.000000816 0.000001053 8 7 0.000000034 -0.000000346 -0.000000387 9 7 -0.000000290 -0.000000151 -0.000000014 10 6 -0.000000968 0.000000479 0.000001088 11 6 -0.000000752 0.000000514 0.000000834 12 6 -0.000000382 -0.000000121 0.000000226 13 6 0.000000052 0.000000186 0.000000066 14 6 0.000000278 -0.000000251 -0.000000356 15 6 0.000000773 -0.000000110 -0.000000547 16 6 0.000000204 -0.000000536 -0.000000404 17 6 -0.000000256 -0.000001011 -0.000000703 18 6 -0.000000094 -0.000000632 -0.000000566 19 6 -0.000000258 -0.000000271 -0.000000073 20 6 -0.000000158 -0.000000560 -0.000000359 21 6 -0.000000390 -0.000000848 -0.000000372 22 6 -0.000000322 -0.000000782 -0.000000349 23 6 -0.000000256 -0.000000327 -0.000000166 24 6 0.000000039 -0.000000095 -0.000000034 25 6 0.000000158 -0.000000228 -0.000000213 26 6 0.000000336 0.000000320 0.000000184 27 6 0.000000602 0.000000742 0.000000196 28 6 0.000000601 0.000001031 0.000000378 29 6 0.000000658 0.000000809 0.000000340 30 6 0.000000435 0.000000444 0.000000047 31 6 0.000000173 0.000000277 -0.000000005 32 1 -0.000000937 0.000000796 0.000001253 33 1 -0.000000614 0.000000475 0.000000711 34 1 0.000000166 0.000000156 0.000000051 35 1 0.000000144 -0.000000427 -0.000000454 36 1 -0.000000350 -0.000001316 -0.000000825 37 1 -0.000000601 -0.000001095 -0.000000549 38 1 -0.000000633 -0.000000936 -0.000000403 39 1 0.000000209 0.000000209 0.000000029 40 1 0.000000270 0.000000035 -0.000000171 41 1 0.000000574 0.000000882 0.000000359 42 1 0.000000727 0.000001028 0.000000418 43 1 0.000000299 0.000000322 0.000000082 44 1 -0.000000502 -0.000000203 0.000000118 45 1 -0.000000533 -0.000000225 0.000000136 46 1 0.000000866 0.000000089 -0.000000482 47 1 0.000000865 -0.000000341 -0.000000840 48 1 0.000000900 0.000000070 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 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= -9.09D-12 DEPred=-3.29D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.35665938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 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0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.012339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686266 2 9 0 -2.017048 10.803558 2.800266 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098570 10.919096 5.979708 7 7 0 2.727754 12.578489 4.577372 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758849 4.215552 11.981486 10 6 0 3.039444 11.775697 5.626271 11 6 0 1.508602 12.177249 4.271048 12 6 0 -0.112514 10.433353 5.107234 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.352998 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977921 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373147 10.060943 22 6 0 0.817159 5.799521 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268005 5.364663 9.017974 25 6 0 1.329343 5.937608 8.174889 26 6 0 0.057230 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984006 11.826395 6.150790 33 1 0 0.881826 12.566882 3.480842 34 1 0 0.929523 8.011448 5.323503 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732090 7.071786 8.952311 37 1 0 -1.024520 6.785522 10.479748 38 1 0 0.627225 5.750537 11.978822 39 1 0 3.196428 4.971455 8.617811 40 1 0 1.520083 5.990587 7.108875 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430106 10.843370 -0.980662 43 1 0 -1.602560 11.481862 0.373420 44 1 0 -0.937599 11.088651 4.821835 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464707 6.500487 3.634450 47 1 0 -2.240778 6.497985 3.633346 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431363 3.904227 5.598978 2.832830 0.000000 6 N 5.897993 5.201973 6.229322 3.087744 1.348211 7 N 7.617661 5.368578 5.632444 4.462120 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175350 9.030893 10.150120 10 C 7.183260 5.873625 6.196084 4.046333 2.079170 11 C 6.594927 4.059611 5.214797 3.773705 1.345978 12 C 4.082271 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599080 2.948701 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904092 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149154 20 C 3.980823 7.627109 9.487870 4.765582 6.028471 21 C 4.697831 8.716327 10.843324 6.088779 7.024702 22 C 6.071533 9.943519 11.643307 6.976334 7.934515 23 C 6.761467 10.213689 11.229751 6.781302 7.979720 24 C 6.292358 9.306082 9.926473 5.622814 7.116211 25 C 4.977433 7.985135 8.984960 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028136 4.679482 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961160 6.948731 6.857885 4.775334 3.121048 33 H 6.793466 3.460631 4.977418 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051084 6.828122 37 H 4.422073 8.723770 11.369338 6.589992 7.276438 38 H 6.770049 10.806067 12.691770 7.998584 8.785117 39 H 7.118074 9.748722 9.769037 5.809880 7.443324 40 H 4.919144 7.364788 7.974901 3.631091 5.590393 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127526 43 H 7.349192 2.553719 4.506499 5.761040 5.458655 44 H 4.156931 2.309379 6.129584 3.357636 2.073868 45 H 3.483354 3.833426 6.766255 2.730058 2.039104 46 H 4.209358 4.649951 5.476545 2.608508 5.161663 47 H 3.466509 4.391131 6.573764 3.933045 5.952802 48 H 4.608318 3.474441 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149610 11.217075 7.629068 0.000000 10 C 1.320578 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299055 4.401203 2.971501 10.015628 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915862 3.170397 10.356444 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986430 8.013302 2.305159 7.757095 7.302857 18 C 5.199796 7.333551 1.377326 6.859996 6.501427 19 C 8.212909 10.341303 6.483990 1.162038 9.051965 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496898 8.754498 3.730216 4.829993 7.667256 22 C 7.223552 9.472723 4.874597 3.508029 8.282048 23 C 7.153954 9.352113 5.086559 2.591445 8.114441 24 C 6.333363 8.483490 4.247803 3.510765 7.293842 25 C 5.497795 7.681080 2.867048 4.833027 6.595695 26 C 4.046126 4.374284 4.428894 11.355114 4.672009 27 C 4.424971 4.466748 5.189292 11.529597 4.794660 28 C 5.516535 5.054137 6.538651 12.845461 5.653716 29 C 6.208653 5.531384 7.209827 13.931131 6.336005 30 C 5.945524 5.452614 6.688143 13.797031 6.243175 31 C 4.932883 4.895906 5.361837 12.574545 5.461990 32 H 2.099364 2.149293 6.311789 9.590237 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201827 4.964696 1.937981 8.169617 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853716 8.903581 3.348550 7.711437 8.154748 37 H 6.862250 9.081633 4.070839 5.633878 8.060638 38 H 8.054080 10.286622 5.833978 3.487586 9.081644 39 H 6.598432 8.626225 4.888259 3.493139 7.434491 40 H 5.089191 7.160128 2.518055 5.648465 6.162311 41 H 4.207378 4.510715 4.934045 10.724500 4.581884 42 H 7.157951 6.259518 8.283498 14.934048 7.164457 43 H 6.741331 6.134120 7.447121 14.706841 7.016195 44 H 3.253881 3.964113 4.089457 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620919 6.929864 2.987798 9.629764 6.638845 47 H 6.624317 7.908857 3.466987 10.530739 7.727014 48 H 6.082189 6.931857 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931531 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356885 6.405037 6.528726 6.143629 6.764495 22 C 9.233415 7.485464 7.595816 7.341335 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927116 24 C 8.337946 6.830255 6.598509 6.595055 6.865481 25 C 7.362421 5.630381 5.342181 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620543 3.664089 28 C 4.368062 4.719046 3.806486 4.768241 4.659181 29 C 4.692148 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391278 3.848008 4.420007 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335539 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604382 6.557617 6.819653 6.309627 7.042766 38 H 10.074186 8.348335 8.558682 8.273507 8.858487 39 H 8.582923 7.287357 6.940350 7.071510 7.207829 40 H 6.806481 5.139077 4.622449 4.606709 4.783137 41 H 3.970077 3.816286 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433381 6.173122 6.063915 43 H 5.035316 5.072337 4.697070 5.094413 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734759 7.891973 7.003002 8.833037 7.088819 33 H 5.726392 7.627606 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867904 44 H 3.387558 5.143021 5.010747 9.886219 6.130931 45 H 2.546515 3.913564 3.528524 8.130970 4.476560 46 H 2.764271 4.797623 4.187032 8.566516 5.081473 47 H 2.690367 4.481637 4.391713 9.422111 5.575194 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928976 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066760 28 C 10.089813 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386344 30 C 10.325536 11.435313 11.459012 10.365930 9.133228 31 C 8.970769 10.103974 10.188216 9.146916 7.882896 32 H 7.861694 8.307911 8.037758 7.274571 6.769197 33 H 9.091105 10.051054 10.100859 9.189847 8.135209 34 H 5.119823 6.011382 5.855897 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056706 8.683342 7.410343 6.424797 42 H 11.924514 12.923853 12.756460 11.548456 10.425894 43 H 11.052972 12.214992 12.322073 11.275182 10.009882 44 H 7.096864 8.254959 8.566856 7.787652 6.550973 45 H 5.418789 6.521228 6.821032 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772028 7.925771 8.079170 7.113913 5.803913 48 H 7.827755 8.929297 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251108 33 H 3.123101 3.608477 4.018150 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338184 9.148763 10.518074 11.161009 10.515362 38 H 10.058898 10.640913 12.026477 12.853657 12.385884 39 H 8.153805 8.194046 9.479222 10.610475 10.587434 40 H 5.895921 6.129902 7.470282 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692569 8.555316 5.240097 5.202169 37 H 9.137867 8.320794 9.275934 5.648720 6.813209 38 H 11.038841 9.063662 10.896928 7.035366 8.940035 39 H 9.445044 7.327801 9.457078 5.023234 8.080635 40 H 7.124029 6.406676 7.537748 2.760470 5.623172 41 H 3.368442 5.282092 4.153959 3.166231 4.518356 42 H 3.389593 8.028335 4.804119 6.929047 6.056313 43 H 2.135144 8.044031 4.123775 6.554277 4.566896 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546994 3.019470 46 H 4.247885 7.381620 6.215939 2.660786 3.061638 47 H 4.429021 8.571897 6.826816 3.898463 2.516648 48 H 3.068107 7.874332 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814391 10.102522 7.348761 5.443092 42 H 11.085498 12.244307 13.925661 11.587174 9.496219 43 H 9.711950 11.159194 13.134130 11.549271 9.234250 44 H 6.034586 7.108899 9.064579 8.301789 6.104180 45 H 4.819500 5.519757 7.341637 6.672083 4.591756 46 H 5.809220 6.874062 8.448862 6.369908 4.033735 47 H 5.372338 6.959539 8.856133 7.532489 5.145953 48 H 6.701112 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153337096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3430 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000042 -0.000001006 -0.000000762 2 9 0.000000031 -0.000000182 -0.000000128 3 9 0.000000916 0.000001362 0.000000537 4 8 0.000000207 0.000000368 0.000000151 5 7 -0.000000681 0.000000267 0.000000617 6 7 -0.000000719 0.000000322 0.000000636 7 7 -0.000000872 0.000000691 0.000001164 8 7 0.000000122 -0.000000367 -0.000000319 9 7 -0.000000227 -0.000000218 0.000000061 10 6 -0.000000742 0.000000749 0.000001081 11 6 -0.000000568 0.000000443 0.000000772 12 6 -0.000000423 0.000000027 0.000000212 13 6 0.000000154 0.000000011 0.000000008 14 6 0.000000265 -0.000000217 -0.000000380 15 6 0.000000742 -0.000000100 -0.000000586 16 6 -0.000000042 -0.000000459 -0.000000525 17 6 -0.000000205 -0.000001045 -0.000000693 18 6 -0.000000123 -0.000000672 -0.000000426 19 6 -0.000000369 -0.000000155 -0.000000199 20 6 -0.000000131 -0.000000559 -0.000000375 21 6 -0.000000392 -0.000000840 -0.000000400 22 6 -0.000000439 -0.000000745 -0.000000351 23 6 -0.000000124 -0.000000415 -0.000000132 24 6 0.000000064 -0.000000084 -0.000000040 25 6 0.000000082 -0.000000177 -0.000000194 26 6 0.000000232 0.000000406 0.000000059 27 6 0.000000436 0.000000772 0.000000381 28 6 0.000000777 0.000000939 0.000000382 29 6 0.000000556 0.000000880 0.000000284 30 6 0.000000306 0.000000462 0.000000213 31 6 0.000000260 0.000000157 0.000000096 32 1 -0.000000960 0.000000793 0.000001269 33 1 -0.000000577 0.000000420 0.000000776 34 1 0.000000153 0.000000194 0.000000009 35 1 0.000000175 -0.000000420 -0.000000445 36 1 -0.000000356 -0.000001301 -0.000000870 37 1 -0.000000594 -0.000001143 -0.000000557 38 1 -0.000000657 -0.000000961 -0.000000389 39 1 0.000000229 0.000000225 0.000000013 40 1 0.000000303 0.000000037 -0.000000158 41 1 0.000000574 0.000000881 0.000000355 42 1 0.000000746 0.000001044 0.000000349 43 1 0.000000307 0.000000324 0.000000062 44 1 -0.000000504 -0.000000229 0.000000160 45 1 -0.000000531 -0.000000275 0.000000111 46 1 0.000000870 0.000000091 -0.000000479 47 1 0.000000877 -0.000000350 -0.000000843 48 1 0.000000893 0.000000055 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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= -7.73D-12 DEPred=-4.01D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.21511565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 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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 0.000010 0.000004 NO Predicted change in Energy=-3.100768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367683 9.393039 -0.053802 4 8 0 1.083265 8.432205 4.456984 5 7 0 1.115173 11.191255 5.098502 6 7 0 2.098569 10.919097 5.979713 7 7 0 2.727764 12.578482 4.577372 8 7 0 -0.485001 7.382060 6.489160 9 7 0 3.758849 4.215552 11.981485 10 6 0 3.039447 11.775695 5.626276 11 6 0 1.508613 12.177243 4.271044 12 6 0 -0.112513 10.433356 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353002 7.109452 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036278 7.768037 19 6 0 2.977922 4.697877 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112222 6.373131 10.060941 22 6 0 0.817152 5.799504 10.912012 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268013 5.364681 9.017977 25 6 0 1.329352 5.937626 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310022 10.521385 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984007 11.826393 6.150800 33 1 0 0.881841 12.566873 3.480832 34 1 0 0.929523 8.011450 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732091 7.071785 8.952310 37 1 0 -1.024534 6.785491 10.479745 38 1 0 0.627211 5.750507 11.978818 39 1 0 3.196443 4.971487 8.617814 40 1 0 1.520098 5.990618 7.108879 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430101 10.843364 -0.980665 43 1 0 -1.602563 11.481860 0.373418 44 1 0 -0.937596 11.088655 4.821832 45 1 0 -0.264825 10.108363 6.138164 46 1 0 -0.464711 6.500490 3.634451 47 1 0 -2.240781 6.497988 3.633350 48 1 0 -1.355310 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787497 0.000000 5 N 5.431366 3.904228 5.598981 2.832828 0.000000 6 N 5.897993 5.201974 6.229332 3.087746 1.348211 7 N 7.617664 5.368584 5.632448 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359410 9 N 9.344968 12.690848 13.175350 9.030893 10.150119 10 C 7.183260 5.873629 6.196095 4.046333 2.079170 11 C 6.594932 4.059615 5.214794 3.773699 1.345978 12 C 4.082274 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875586 2.435920 3.841394 15 C 3.714103 3.809499 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904095 18 C 2.541439 6.340810 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272711 7.996028 9.149153 20 C 3.980823 7.627110 9.487870 4.765583 6.028472 21 C 4.697830 8.716333 10.843329 6.088785 7.024715 22 C 6.071532 9.943524 11.643312 6.976339 7.934525 23 C 6.761467 10.213690 11.229751 6.781303 7.979719 24 C 6.292359 9.306077 9.926468 5.622809 7.116199 25 C 4.977434 7.985130 8.984955 4.484007 6.091852 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585881 4.077848 1.340745 4.028136 4.679485 29 C 7.827603 3.615557 2.348916 4.940199 5.158388 30 C 6.911246 2.342795 3.606130 4.791650 4.725797 31 C 5.591026 1.354064 4.064782 3.681009 3.695386 32 H 7.961159 6.948735 6.857900 4.775335 3.121048 33 H 6.793474 3.460636 4.977407 4.253107 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051086 6.828126 37 H 4.422072 8.723781 11.369347 6.590002 7.276461 38 H 6.770049 10.806075 12.691777 7.998592 8.785134 39 H 7.118074 9.748714 9.769027 5.809871 7.443303 40 H 4.919146 7.364778 7.974890 3.631077 5.590367 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127530 43 H 7.349192 2.553719 4.506500 5.761040 5.458658 44 H 4.156938 2.309378 6.129583 3.357636 2.073869 45 H 3.483357 3.833424 6.766256 2.730058 2.039104 46 H 4.209356 4.649949 5.476541 2.608509 5.161662 47 H 3.466505 4.391131 6.573762 3.933046 5.952801 48 H 4.608315 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401531 0.000000 9 N 9.149607 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698275 9.902625 0.000000 11 C 2.202392 1.319529 5.646975 11.309421 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299057 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170398 10.356445 6.767158 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986429 8.013304 2.305159 7.757095 7.302857 18 C 5.199794 7.333550 1.377326 6.859996 6.501424 19 C 8.212906 10.341297 6.483990 1.162038 9.051958 20 C 5.586510 7.825183 2.460863 5.391117 6.800050 21 C 6.496909 8.754509 3.730217 4.829993 7.667266 22 C 7.223561 9.472732 4.874598 3.508028 8.282056 23 C 7.153951 9.352108 5.086559 2.591445 8.114436 24 C 6.333348 8.483470 4.247802 3.510765 7.293822 25 C 5.497778 7.681060 2.867047 4.833027 6.595674 26 C 4.046132 4.374287 4.428893 11.355115 4.672015 27 C 4.424979 4.466751 5.189292 11.529597 4.794668 28 C 5.516544 5.054142 6.538650 12.845461 5.653726 29 C 6.208661 5.531391 7.209826 13.931131 6.336015 30 C 5.945530 5.452621 6.688143 13.797032 6.243183 31 C 4.932888 4.895911 5.361836 12.574545 5.461997 32 H 2.099364 2.149293 6.311784 9.590229 1.081614 33 H 3.231098 2.147082 6.148218 12.258990 3.143907 34 H 3.201826 4.964691 1.937981 8.169618 4.325851 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903584 3.348550 7.711438 8.154748 37 H 6.862271 9.081657 4.070842 5.633877 8.060660 38 H 8.054097 10.286640 5.833980 3.487585 9.081660 39 H 6.598407 8.626193 4.888258 3.493139 7.434460 40 H 5.089161 7.160094 2.518052 5.648465 6.162276 41 H 4.207386 4.510715 4.934045 10.724500 4.581891 42 H 7.157960 6.259526 8.283498 14.934049 7.164468 43 H 6.741337 6.134128 7.447121 14.706842 7.016203 44 H 3.253881 3.964115 4.089459 10.979835 4.115340 45 H 2.503604 4.182481 2.757608 9.222775 3.736340 46 H 5.620921 6.929862 2.987799 9.629766 6.638846 47 H 6.624318 7.908857 3.466987 10.530738 7.727014 48 H 6.082193 6.931859 4.177762 11.319919 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781599 4.814266 3.912139 4.671083 18 C 6.654103 4.379655 4.269155 3.668532 4.344412 19 C 10.347420 8.967278 8.931532 8.917520 9.256029 20 C 7.363530 5.360690 5.283153 4.931260 5.474571 21 C 8.356898 6.405050 6.528732 6.143631 6.764493 22 C 9.233425 7.485475 7.595822 7.341337 7.878813 23 C 9.229296 7.676557 7.630753 7.540171 7.927117 24 C 8.337930 6.830249 6.598505 6.595054 6.865483 25 C 7.362404 5.630373 5.342175 5.233173 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806485 4.768240 4.659179 29 C 4.692150 5.078043 4.349579 5.121793 5.098810 30 C 4.377424 4.391278 3.848007 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122625 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568694 4.865851 5.897354 34 H 4.335533 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121794 5.739946 5.873587 4.948500 5.670584 37 H 8.604406 6.557637 6.819665 6.309631 7.042763 38 H 10.074204 8.348351 8.558690 8.273510 8.858484 39 H 8.582896 7.287345 6.940341 7.071508 7.207833 40 H 6.806451 5.139060 4.622436 4.606706 4.783144 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433380 6.173121 6.063913 43 H 5.035320 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125459 8.527671 7.908388 11.874838 8.755639 29 C 6.573441 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960239 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734757 7.891971 7.002998 8.833029 7.088813 33 H 5.726392 7.627612 7.211637 11.268003 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638202 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659815 13.627683 9.867904 44 H 3.387560 5.143027 5.010752 9.886222 6.130935 45 H 2.546514 3.913569 3.528528 8.130973 4.476564 46 H 2.764271 4.797622 4.187032 8.566517 5.081474 47 H 2.690366 4.481633 4.391711 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037085 7.928972 6.716753 27 C 8.706957 9.616775 9.374744 8.153603 7.066755 28 C 10.089818 11.000324 10.734775 9.492231 8.429255 29 C 10.846844 11.857048 11.718214 10.530605 9.386338 30 C 10.325542 11.435318 11.459012 10.365925 9.133222 31 C 8.970775 10.103979 10.188217 9.146912 7.882890 32 H 7.861702 8.307918 8.037751 7.274549 6.769175 33 H 9.091118 10.051064 10.100857 9.189832 8.135194 34 H 5.119828 6.011386 5.855898 4.737730 3.548384 35 H 6.800504 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410337 6.424791 42 H 11.924520 12.923858 12.756460 11.548451 10.425889 43 H 11.052978 12.214997 12.322073 11.275178 10.009878 44 H 7.096878 8.254971 8.566859 7.787647 6.550967 45 H 5.418803 6.521240 6.821035 6.100091 4.907618 46 H 6.437410 7.422766 7.300721 6.143305 4.914375 47 H 6.772022 7.925765 8.079169 7.113917 5.803917 48 H 7.827754 8.929296 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647202 5.636820 6.471283 7.242286 7.251118 33 H 3.123095 3.608467 4.018141 4.037119 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338194 9.148773 10.518084 11.161019 10.515373 38 H 10.058906 10.640921 12.026485 12.853665 12.385892 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129890 7.470271 8.476692 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737590 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956620 4.914223 0.000000 35 H 2.824332 7.117139 4.793908 3.491830 0.000000 36 H 7.844006 8.692567 8.555324 5.240098 5.202169 37 H 9.137878 8.320814 9.275960 5.648730 6.813213 38 H 11.038849 9.063678 10.896946 7.035373 8.940038 39 H 9.445036 7.327766 9.457053 5.023225 8.080633 40 H 7.124019 6.406640 7.537720 2.760455 5.623169 41 H 3.368442 5.282102 4.153947 3.166231 4.518356 42 H 3.389593 8.028349 4.804114 6.929047 6.056312 43 H 2.135144 8.044041 4.123777 6.554276 4.566895 44 H 2.794774 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546995 3.019467 46 H 4.247883 7.381623 6.215932 2.660787 3.061638 47 H 4.429020 8.571898 6.826814 3.898463 2.516649 48 H 3.068105 7.874337 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348751 5.443079 42 H 11.085498 12.244317 13.925669 11.587165 9.496208 43 H 9.711950 11.159204 13.134139 11.549263 9.234240 44 H 6.034592 7.108921 9.064595 8.301777 6.104165 45 H 4.819505 5.519779 7.341654 6.672072 4.591739 46 H 5.809219 6.874059 8.448860 6.369914 4.033744 47 H 5.372333 6.959529 8.856124 7.532496 5.145963 48 H 6.701109 8.107867 9.919502 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400043 6.061608 4.762852 4.396053 47 H 4.894153 6.877866 5.989446 4.917825 4.818018 48 H 3.550422 5.136695 4.551161 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152919537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000012 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3134 1526. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000172 -0.000001009 -0.000000756 2 9 -0.000000046 -0.000000149 -0.000000126 3 9 0.000000913 0.000001372 0.000000547 4 8 0.000000215 0.000000300 0.000000151 5 7 -0.000000516 0.000000176 0.000000522 6 7 -0.000000722 0.000000398 0.000000810 7 7 -0.000000751 0.000000710 0.000001111 8 7 0.000000029 -0.000000367 -0.000000369 9 7 -0.000000283 -0.000000155 -0.000000008 10 6 -0.000000874 0.000000608 0.000000998 11 6 -0.000000746 0.000000542 0.000000923 12 6 -0.000000365 -0.000000114 0.000000210 13 6 0.000000067 0.000000179 0.000000017 14 6 0.000000276 -0.000000243 -0.000000367 15 6 0.000000768 -0.000000106 -0.000000556 16 6 0.000000195 -0.000000536 -0.000000417 17 6 -0.000000227 -0.000001020 -0.000000702 18 6 -0.000000091 -0.000000646 -0.000000513 19 6 -0.000000097 -0.000000373 0.000000077 20 6 -0.000000149 -0.000000562 -0.000000344 21 6 -0.000000435 -0.000000810 -0.000000484 22 6 -0.000000488 -0.000000704 -0.000000306 23 6 -0.000000251 -0.000000328 -0.000000181 24 6 0.000000050 -0.000000079 -0.000000210 25 6 0.000000058 -0.000000174 -0.000000231 26 6 0.000000310 0.000000345 0.000000139 27 6 0.000000545 0.000000751 0.000000263 28 6 0.000000619 0.000001009 0.000000405 29 6 0.000000630 0.000000839 0.000000308 30 6 0.000000394 0.000000444 0.000000105 31 6 0.000000194 0.000000243 0.000000035 32 1 -0.000000963 0.000000784 0.000001250 33 1 -0.000000617 0.000000473 0.000000719 34 1 0.000000166 0.000000165 0.000000046 35 1 0.000000151 -0.000000429 -0.000000448 36 1 -0.000000339 -0.000001307 -0.000000846 37 1 -0.000000575 -0.000001104 -0.000000547 38 1 -0.000000624 -0.000000939 -0.000000346 39 1 0.000000251 0.000000180 0.000000025 40 1 0.000000274 0.000000022 -0.000000153 41 1 0.000000582 0.000000883 0.000000350 42 1 0.000000733 0.000001033 0.000000400 43 1 0.000000302 0.000000324 0.000000073 44 1 -0.000000488 -0.000000205 0.000000127 45 1 -0.000000532 -0.000000232 0.000000145 46 1 0.000000867 0.000000090 -0.000000482 47 1 0.000000864 -0.000000346 -0.000000841 48 1 0.000000898 0.000000068 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000545 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 0.000000032 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 5.32D-11 DEPred=-3.10D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.19138642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 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D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.076446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686265 2 9 0 -2.017049 10.803556 2.800267 3 9 0 2.367689 9.393051 -0.053798 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115167 11.191255 5.098504 6 7 0 2.098570 10.919094 5.979707 7 7 0 2.727750 12.578492 4.577375 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039443 11.775698 5.626270 11 6 0 1.508598 12.177253 4.271052 12 6 0 -0.112515 10.433351 5.107234 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349253 8.335512 4.372090 15 6 0 -1.352996 7.109447 3.452106 16 6 0 -1.469536 7.890080 5.802521 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697876 11.268854 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112210 6.373157 10.060943 22 6 0 0.817163 5.799531 10.912016 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268000 5.364652 9.017973 25 6 0 1.329339 5.937597 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282524 9.740937 0.652593 29 6 0 0.310026 10.521392 0.047567 30 6 0 -0.809290 10.873661 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984006 11.826395 6.150788 33 1 0 0.881820 12.566887 3.480848 34 1 0 0.929525 8.011447 5.323502 35 1 0 -2.212379 8.964072 4.134455 36 1 0 -2.732088 7.071787 8.952310 37 1 0 -1.024511 6.785540 10.479749 38 1 0 0.627232 5.750555 11.978824 39 1 0 3.196420 4.971437 8.617809 40 1 0 1.520076 5.990569 7.108872 41 1 0 1.954794 8.699941 2.408056 42 1 0 0.430106 10.843374 -0.980661 43 1 0 -1.602561 11.481863 0.373421 44 1 0 -0.937600 11.088648 4.821836 45 1 0 -0.264826 10.108356 6.138166 46 1 0 -0.464705 6.500485 3.634450 47 1 0 -2.240775 6.497982 3.633343 48 1 0 -1.355300 7.415907 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431361 3.904226 5.598978 2.832831 0.000000 6 N 5.897992 5.201972 6.229319 3.087743 1.348211 7 N 7.617658 5.368577 5.632445 4.462123 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359412 9 N 9.344968 12.690847 13.175353 9.030894 10.150120 10 C 7.183258 5.873624 6.196082 4.046334 2.079170 11 C 6.594924 4.059610 5.214800 3.773708 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272713 7.996029 9.149155 20 C 3.980823 7.627108 9.487871 4.765583 6.028470 21 C 4.697831 8.716322 10.843323 6.088776 7.024694 22 C 6.071533 9.943515 11.643306 6.976332 7.934508 23 C 6.761467 10.213688 11.229753 6.781303 7.979720 24 C 6.292358 9.306084 9.926478 5.622818 7.116218 25 C 4.977433 7.985137 8.984965 4.484018 6.091874 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158384 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948730 6.857881 4.775333 3.121048 33 H 6.793463 3.460631 4.977425 4.253120 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606884 6.051084 6.828119 37 H 4.422073 8.723762 11.369333 6.589986 7.276424 38 H 6.770050 10.806061 12.691767 7.998580 8.785107 39 H 7.118073 9.748726 9.769045 5.809887 7.443336 40 H 4.919144 7.364793 7.974909 3.631101 5.590408 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349190 2.553719 4.506499 5.761040 5.458654 44 H 4.156928 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730058 2.039105 46 H 4.209359 4.649952 5.476547 2.608507 5.161663 47 H 3.466512 4.391131 6.573765 3.933045 5.952802 48 H 4.608319 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149611 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902633 0.000000 11 C 2.202392 1.319530 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299054 4.401204 2.971501 10.015628 4.285086 14 C 4.598567 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915864 3.170396 10.356444 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013299 2.305159 7.757095 7.302855 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212910 10.341305 6.483990 1.162038 9.051966 20 C 5.586511 7.825186 2.460863 5.391117 6.800053 21 C 6.496890 8.754489 3.730215 4.829993 7.667247 22 C 7.223545 9.472716 4.874596 3.508029 8.282041 23 C 7.153954 9.352115 5.086559 2.591445 8.114442 24 C 6.333371 8.483500 4.247803 3.510765 7.293852 25 C 5.497804 7.681090 2.867049 4.833027 6.595705 26 C 4.046125 4.374285 4.428894 11.355115 4.672008 27 C 4.424968 4.466749 5.189293 11.529599 4.794658 28 C 5.516532 5.054138 6.538651 12.845463 5.653714 29 C 6.208651 5.531384 7.209827 13.931133 6.336003 30 C 5.945522 5.452614 6.688143 13.797032 6.243173 31 C 4.932882 4.895906 5.361837 12.574545 5.461989 32 H 2.099364 2.149293 6.311790 9.590239 1.081614 33 H 3.231099 2.147082 6.148221 12.258995 3.143907 34 H 3.201825 4.964698 1.937982 8.169618 4.325853 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711436 8.154746 37 H 6.862236 9.081618 4.070838 5.633878 8.060623 38 H 8.054069 10.286610 5.833977 3.487586 9.081632 39 H 6.598446 8.626242 4.888260 3.493139 7.434508 40 H 5.089207 7.160146 2.518057 5.648466 6.162329 41 H 4.207375 4.510717 4.934046 10.724502 4.581882 42 H 7.157949 6.259518 8.283499 14.934050 7.164454 43 H 6.741330 6.134119 7.447121 14.706842 7.016193 44 H 3.253882 3.964112 4.089456 10.979831 4.115340 45 H 2.503607 4.182481 2.757608 9.222771 3.736343 46 H 5.620918 6.929867 2.987797 9.629764 6.638845 47 H 6.624317 7.908858 3.466987 10.530739 7.727013 48 H 6.082187 6.931858 4.177760 11.319917 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347425 8.967275 8.931532 8.917520 9.256028 20 C 7.363530 5.360686 5.283151 4.931260 5.474572 21 C 8.356877 6.405030 6.528722 6.143628 6.764496 22 C 9.233408 7.485458 7.595813 7.341334 7.878815 23 C 9.229299 7.676554 7.630752 7.540171 7.927116 24 C 8.337954 6.830259 6.598513 6.595056 6.865479 25 C 7.362429 5.630386 5.342184 5.233175 5.556332 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687254 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335541 2.645418 1.922152 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154941 36 H 8.121784 5.739938 5.873584 4.948500 5.670588 37 H 8.604367 6.557605 6.819646 6.309625 7.042768 38 H 10.074175 8.348327 8.558677 8.273506 8.858489 39 H 8.582938 7.287365 6.940356 7.071511 7.207827 40 H 6.806498 5.139088 4.622456 4.606711 4.783134 41 H 3.970081 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891972 7.003002 8.833040 7.088819 33 H 5.726391 7.627602 7.211633 11.268008 8.068059 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387557 5.143017 5.010745 9.886218 6.130929 45 H 2.546514 3.913561 3.528522 8.130969 4.476558 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481640 4.391714 9.422111 5.575195 48 H 3.434141 5.704553 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080044 9.037085 7.928980 6.716763 27 C 8.706949 9.616768 9.374745 8.153612 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718215 10.530614 9.386348 30 C 10.325532 11.435310 11.459012 10.365933 9.133231 31 C 8.970766 10.103970 10.188216 9.146919 7.882899 32 H 7.861686 8.307904 8.037760 7.274582 6.769208 33 H 9.091097 10.051047 10.100860 9.189855 8.135217 34 H 5.119820 6.011380 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410348 6.424802 42 H 11.924512 12.923851 12.756461 11.548460 10.425898 43 H 11.052968 12.214988 12.322073 11.275185 10.009885 44 H 7.096857 8.254953 8.566855 7.787655 6.550977 45 H 5.418781 6.521221 6.821031 6.100101 4.907630 46 H 6.437413 7.422768 7.300719 6.143299 4.914368 47 H 6.772032 7.925774 8.079171 7.113911 5.803910 48 H 7.827756 8.929297 8.928941 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636806 6.471266 7.242270 7.251105 33 H 3.123105 3.608483 4.018156 4.037130 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338177 9.148758 10.518069 11.161003 10.515355 38 H 10.058893 10.640910 12.026473 12.853653 12.385879 39 H 8.153811 8.194053 9.479230 10.610482 10.587440 40 H 5.895928 6.129911 7.470290 8.476710 8.315533 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956620 4.914232 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692568 8.555311 5.240097 5.202169 37 H 9.137860 8.320779 9.275919 5.648715 6.813206 38 H 11.038836 9.063650 10.896916 7.035362 8.940033 39 H 9.445050 7.327819 9.457093 5.023239 8.080637 40 H 7.124036 6.406695 7.537764 2.760479 5.623174 41 H 3.368442 5.282089 4.153965 3.166232 4.518356 42 H 3.389593 8.028331 4.804124 6.929048 6.056313 43 H 2.135144 8.044029 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700690 3.634143 2.571260 45 H 4.099360 4.583055 3.797434 2.546994 3.019470 46 H 4.247887 7.381619 6.215943 2.660786 3.061638 47 H 4.429021 8.571896 6.826819 3.898463 2.516648 48 H 3.068108 7.874330 5.718273 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814386 10.102519 7.348769 5.443101 42 H 11.085498 12.244302 13.925657 11.587181 9.496226 43 H 9.711948 11.159187 13.134125 11.549277 9.234256 44 H 6.034582 7.108887 9.064570 8.301796 6.104189 45 H 4.819496 5.519744 7.341627 6.672091 4.591766 46 H 5.809221 6.874064 8.448864 6.369905 4.033730 47 H 5.372341 6.959544 8.856137 7.532485 5.145947 48 H 6.701113 8.107870 9.919504 8.081773 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396053 47 H 4.894154 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153319762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000030 -0.000001003 -0.000000764 2 9 -0.000000031 -0.000000162 -0.000000099 3 9 0.000000852 0.000001376 0.000000588 4 8 0.000000226 0.000000405 0.000000123 5 7 -0.000000583 0.000000329 0.000000727 6 7 -0.000000651 0.000000263 0.000000622 7 7 -0.000000911 0.000000776 0.000001127 8 7 0.000000154 -0.000000374 -0.000000299 9 7 -0.000000245 -0.000000210 0.000000046 10 6 -0.000000858 0.000000641 0.000001173 11 6 -0.000000570 0.000000422 0.000000601 12 6 -0.000000445 0.000000062 0.000000238 13 6 0.000000171 -0.000000044 0.000000081 14 6 0.000000255 -0.000000255 -0.000000363 15 6 0.000000741 -0.000000092 -0.000000578 16 6 -0.000000085 -0.000000442 -0.000000512 17 6 -0.000000209 -0.000001042 -0.000000706 18 6 -0.000000121 -0.000000651 -0.000000465 19 6 -0.000000440 -0.000000104 -0.000000265 20 6 -0.000000134 -0.000000553 -0.000000428 21 6 -0.000000360 -0.000000872 -0.000000310 22 6 -0.000000354 -0.000000789 -0.000000365 23 6 -0.000000130 -0.000000410 -0.000000161 24 6 0.000000060 -0.000000093 0.000000068 25 6 0.000000146 -0.000000205 -0.000000170 26 6 0.000000248 0.000000373 0.000000144 27 6 0.000000544 0.000000751 0.000000270 28 6 0.000000751 0.000000981 0.000000309 29 6 0.000000582 0.000000839 0.000000347 30 6 0.000000377 0.000000459 0.000000123 31 6 0.000000194 0.000000227 0.000000014 32 1 -0.000000941 0.000000799 0.000001276 33 1 -0.000000577 0.000000421 0.000000766 34 1 0.000000135 0.000000180 0.000000018 35 1 0.000000168 -0.000000402 -0.000000453 36 1 -0.000000380 -0.000001304 -0.000000856 37 1 -0.000000620 -0.000001146 -0.000000549 38 1 -0.000000665 -0.000000965 -0.000000424 39 1 0.000000201 0.000000251 0.000000018 40 1 0.000000310 0.000000046 -0.000000167 41 1 0.000000572 0.000000870 0.000000376 42 1 0.000000737 0.000001034 0.000000387 43 1 0.000000312 0.000000316 0.000000075 44 1 -0.000000529 -0.000000222 0.000000165 45 1 -0.000000522 -0.000000286 0.000000098 46 1 0.000000880 0.000000089 -0.000000474 47 1 0.000000881 -0.000000346 -0.000000842 48 1 0.000000890 0.000000064 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000042 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= -7.28D-12 DEPred=-7.08D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.45510424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 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0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.021563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973207 6.686267 2 9 0 -2.017048 10.803561 2.800266 3 9 0 2.367682 9.393037 -0.053802 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115174 11.191255 5.098501 6 7 0 2.098570 10.919097 5.979713 7 7 0 2.727765 12.578481 4.577370 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758850 4.215553 11.981485 10 6 0 3.039448 11.775694 5.626276 11 6 0 1.508615 12.177242 4.271042 12 6 0 -0.112512 10.433357 5.107232 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349255 8.335519 4.372094 15 6 0 -1.353004 7.109454 3.452110 16 6 0 -1.469537 7.890087 5.802525 17 6 0 -2.182036 7.279766 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977922 4.697878 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112224 6.373126 10.060941 22 6 0 0.817150 5.799499 10.912011 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268016 5.364687 9.017977 25 6 0 1.329354 5.937631 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305662 1.964306 28 6 0 1.282519 9.740927 0.652590 29 6 0 0.310022 10.521384 0.047564 30 6 0 -0.809292 10.873657 0.794001 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984007 11.826393 6.150800 33 1 0 0.881844 12.566871 3.480830 34 1 0 0.929522 8.011451 5.323503 35 1 0 -2.212380 8.964081 4.134461 36 1 0 -2.732092 7.071783 8.952310 37 1 0 -1.024539 6.785481 10.479745 38 1 0 0.627207 5.750498 11.978817 39 1 0 3.196447 4.971497 8.617815 40 1 0 1.520102 5.990627 7.108881 41 1 0 1.954788 8.699934 2.408055 42 1 0 0.430102 10.843362 -0.980666 43 1 0 -1.602562 11.481860 0.373418 44 1 0 -0.937595 11.088657 4.821833 45 1 0 -0.264825 10.108364 6.138164 46 1 0 -0.464713 6.500491 3.634451 47 1 0 -2.240783 6.497990 3.633351 48 1 0 -1.355312 7.415913 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201975 6.229332 3.087746 1.348211 7 N 7.617666 5.368584 5.632448 4.462115 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344968 12.690848 13.175348 9.030892 10.150118 10 C 7.183262 5.873629 6.196096 4.046333 2.079170 11 C 6.594935 4.059616 5.214793 3.773698 1.345978 12 C 4.082276 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714102 3.809499 5.599077 2.948703 5.046147 16 C 1.736434 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340811 8.784343 4.085921 5.319630 19 C 8.185959 11.573505 12.272709 7.996027 9.149152 20 C 3.980823 7.627111 9.487869 4.765583 6.028472 21 C 4.697830 8.716335 10.843330 6.088787 7.024719 22 C 6.071532 9.943526 11.643312 6.976340 7.934529 23 C 6.761467 10.213690 11.229749 6.781302 7.979719 24 C 6.292359 9.306076 9.926465 5.622807 7.116195 25 C 4.977435 7.985129 8.984952 4.484005 6.091848 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961160 6.948736 6.857901 4.775335 3.121048 33 H 6.793476 3.460636 4.977404 4.253106 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723785 11.369349 6.590005 7.276468 38 H 6.770048 10.806078 12.691778 7.998593 8.785140 39 H 7.118075 9.748711 9.769023 5.809867 7.443296 40 H 4.919147 7.364775 7.974886 3.631072 5.590359 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156940 2.309378 6.129584 3.357636 2.073869 45 H 3.483359 3.833425 6.766256 2.730057 2.039104 46 H 4.209355 4.649948 5.476540 2.608509 5.161662 47 H 3.466503 4.391131 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149606 11.217067 7.629068 0.000000 10 C 1.320579 1.357134 5.698274 9.902624 0.000000 11 C 2.202393 1.319529 5.646974 11.309420 2.083591 12 C 2.426118 3.598539 3.370294 10.045093 3.464986 13 C 3.299057 4.401202 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170398 10.356445 6.767158 16 C 4.683769 6.410881 1.303407 8.889195 5.954826 17 C 5.986431 8.013306 2.305159 7.757095 7.302858 18 C 5.199795 7.333550 1.377326 6.859996 6.501425 19 C 8.212905 10.341295 6.483990 1.162038 9.051957 20 C 5.586510 7.825184 2.460863 5.391117 6.800050 21 C 6.496914 8.754514 3.730218 4.829992 7.667270 22 C 7.223565 9.472735 4.874598 3.508028 8.282060 23 C 7.153951 9.352107 5.086559 2.591445 8.114435 24 C 6.333343 8.483465 4.247802 3.510765 7.293817 25 C 5.497773 7.681055 2.867047 4.833027 6.595669 26 C 4.046132 4.374286 4.428893 11.355114 4.672015 27 C 4.424979 4.466750 5.189291 11.529596 4.794668 28 C 5.516545 5.054142 6.538650 12.845460 5.653727 29 C 6.208662 5.531391 7.209826 13.931130 6.336015 30 C 5.945530 5.452621 6.688143 13.797031 6.243184 31 C 4.932888 4.895911 5.361836 12.574545 5.461997 32 H 2.099364 2.149293 6.311784 9.590227 1.081614 33 H 3.231099 2.147082 6.148217 12.258989 3.143907 34 H 3.201827 4.964691 1.937980 8.169618 4.325851 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903587 3.348550 7.711438 8.154751 37 H 6.862279 9.081665 4.070843 5.633876 8.060668 38 H 8.054103 10.286646 5.833980 3.487585 9.081667 39 H 6.598399 8.626184 4.888257 3.493139 7.434451 40 H 5.089152 7.160085 2.518051 5.648465 6.162267 41 H 4.207386 4.510714 4.934044 10.724498 4.581892 42 H 7.157960 6.259525 8.283498 14.934047 7.164468 43 H 6.741337 6.134128 7.447121 14.706841 7.016203 44 H 3.253880 3.964115 4.089459 10.979835 4.115340 45 H 2.503603 4.182481 2.757608 9.222775 3.736340 46 H 5.620921 6.929861 2.987800 9.629766 6.638846 47 H 6.624318 7.908857 3.466987 10.530738 7.727014 48 H 6.082194 6.931859 4.177762 11.319920 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201081 4.781601 4.814266 3.912139 4.671083 18 C 6.654104 4.379656 4.269155 3.668532 4.344412 19 C 10.347419 8.967277 8.931531 8.917520 9.256029 20 C 7.363531 5.360691 5.283153 4.931260 5.474572 21 C 8.356902 6.405053 6.528734 6.143632 6.764493 22 C 9.233429 7.485478 7.595823 7.341337 7.878812 23 C 9.229295 7.676557 7.630752 7.540171 7.927117 24 C 8.337925 6.830246 6.598503 6.595053 6.865485 25 C 7.362400 5.630371 5.342173 5.233172 5.556338 26 C 3.298431 2.513576 1.523527 2.534455 2.996350 27 C 3.698457 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719047 3.806486 4.768240 4.659178 29 C 4.692149 5.078044 4.349579 5.121793 5.098809 30 C 4.377423 4.391278 3.848008 4.420006 4.640085 31 C 3.687256 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568693 4.865850 5.897353 34 H 4.335532 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604414 6.557643 6.819668 6.309632 7.042762 38 H 10.074210 8.348355 8.558692 8.273510 8.858483 39 H 8.582889 7.287340 6.940338 7.071507 7.207834 40 H 6.806443 5.139054 4.622432 4.606705 4.783146 41 H 3.970070 3.816286 2.721735 3.860952 3.815909 42 H 5.524749 6.125768 5.433381 6.173121 6.063912 43 H 5.035320 5.072337 4.697070 5.094412 5.353369 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908387 11.874837 8.755638 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734757 7.891972 7.002999 8.833028 7.088813 33 H 5.726392 7.627615 7.211637 11.268002 8.068061 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775242 4.030592 2.683482 4.593669 2.150349 41 H 4.889200 7.135492 6.279333 9.776347 6.912612 42 H 7.638202 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766986 8.659815 13.627682 9.867905 44 H 3.387561 5.143029 5.010753 9.886222 6.130936 45 H 2.546515 3.913571 3.528529 8.130973 4.476564 46 H 2.764271 4.797621 4.187033 8.566518 5.081475 47 H 2.690366 4.481632 4.391710 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037085 7.928970 6.716751 27 C 8.706958 9.616775 9.374743 8.153600 7.066752 28 C 10.089820 11.000325 10.734774 9.492228 8.429252 29 C 10.846845 11.857048 11.718213 10.530602 9.386336 30 C 10.325544 11.435319 11.459012 10.365923 9.133221 31 C 8.970777 10.103980 10.188217 9.146910 7.882889 32 H 7.861707 8.307922 8.037750 7.274543 6.769169 33 H 9.091123 10.051068 10.100857 9.189828 8.135190 34 H 5.119830 6.011387 5.855897 4.737727 3.548382 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683341 7.410334 6.424788 42 H 11.924521 12.923859 12.756459 11.548449 10.425886 43 H 11.052980 12.214998 12.322073 11.275176 10.009876 44 H 7.096881 8.254974 8.566859 7.787644 6.550964 45 H 5.418807 6.521242 6.821035 6.100088 4.907615 46 H 6.437410 7.422766 7.300721 6.143307 4.914377 47 H 6.772020 7.925764 8.079169 7.113919 5.803919 48 H 7.827754 8.929296 8.928943 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647202 5.636820 6.471284 7.242286 7.251118 33 H 3.123093 3.608464 4.018138 4.037117 3.598049 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338198 9.148776 10.518086 11.161022 10.515376 38 H 10.058908 10.640923 12.026486 12.853667 12.385895 39 H 8.153793 8.194032 9.479209 10.610462 10.587422 40 H 5.895906 6.129886 7.470267 8.476688 8.315513 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912013 4.967091 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320654 3.653167 4.737588 5.443671 5.226038 47 H 4.006114 4.725821 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956620 4.914221 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844007 8.692569 8.555327 5.240098 5.202169 37 H 9.137882 8.320822 9.275967 5.648732 6.813215 38 H 11.038851 9.063685 10.896952 7.035375 8.940039 39 H 9.445032 7.327756 9.457046 5.023222 8.080632 40 H 7.124016 6.406630 7.537712 2.760450 5.623168 41 H 3.368442 5.282103 4.153944 3.166231 4.518355 42 H 3.389593 8.028350 4.804112 6.929047 6.056312 43 H 2.135144 8.044042 4.123776 6.554276 4.566895 44 H 2.794775 5.150979 2.700697 3.634143 2.571259 45 H 4.099359 4.583051 3.797437 2.546994 3.019467 46 H 4.247882 7.381623 6.215930 2.660787 3.061638 47 H 4.429020 8.571898 6.826813 3.898463 2.516650 48 H 3.068104 7.874338 5.718263 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298466 4.957221 4.301647 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814402 10.102530 7.348746 5.443074 42 H 11.085499 12.244320 13.925670 11.587161 9.496204 43 H 9.711952 11.159208 13.134141 11.549260 9.234237 44 H 6.034595 7.108927 9.064599 8.301773 6.104160 45 H 4.819507 5.519786 7.341658 6.672067 4.591733 46 H 5.809218 6.874058 8.448859 6.369916 4.033747 47 H 5.372331 6.959526 8.856122 7.532498 5.145967 48 H 6.701108 8.107866 9.919501 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492217 6.400041 6.061607 4.762852 4.396053 47 H 4.894152 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136694 4.551160 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152943335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000021 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2673 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000203 -0.000001009 -0.000000764 2 9 -0.000000005 -0.000000162 -0.000000130 3 9 0.000000961 0.000001359 0.000000512 4 8 0.000000233 0.000000271 0.000000137 5 7 -0.000000600 0.000000165 0.000000329 6 7 -0.000000727 0.000000489 0.000000918 7 7 -0.000000759 0.000000652 0.000001053 8 7 -0.000000003 -0.000000363 -0.000000362 9 7 -0.000000263 -0.000000162 0.000000005 10 6 -0.000000795 0.000000621 0.000000964 11 6 -0.000000740 0.000000591 0.000001099 12 6 -0.000000368 -0.000000229 0.000000160 13 6 -0.000000008 0.000000287 -0.000000019 14 6 0.000000296 -0.000000224 -0.000000386 15 6 0.000000775 -0.000000116 -0.000000555 16 6 0.000000242 -0.000000543 -0.000000433 17 6 -0.000000202 -0.000001011 -0.000000724 18 6 -0.000000084 -0.000000679 -0.000000469 19 6 -0.000000095 -0.000000385 0.000000087 20 6 -0.000000153 -0.000000553 -0.000000329 21 6 -0.000000440 -0.000000804 -0.000000548 22 6 -0.000000476 -0.000000708 -0.000000307 23 6 -0.000000267 -0.000000318 -0.000000165 24 6 0.000000041 -0.000000071 -0.000000240 25 6 0.000000042 -0.000000169 -0.000000216 26 6 0.000000302 0.000000343 0.000000106 27 6 0.000000514 0.000000760 0.000000290 28 6 0.000000574 0.000001009 0.000000471 29 6 0.000000644 0.000000844 0.000000275 30 6 0.000000381 0.000000441 0.000000130 31 6 0.000000206 0.000000220 0.000000082 32 1 -0.000000962 0.000000789 0.000001247 33 1 -0.000000597 0.000000458 0.000000753 34 1 0.000000170 0.000000150 0.000000086 35 1 0.000000153 -0.000000434 -0.000000444 36 1 -0.000000323 -0.000001308 -0.000000843 37 1 -0.000000576 -0.000001107 -0.000000552 38 1 -0.000000625 -0.000000946 -0.000000343 39 1 0.000000256 0.000000184 0.000000030 40 1 0.000000267 0.000000031 -0.000000151 41 1 0.000000579 0.000000892 0.000000339 42 1 0.000000732 0.000001037 0.000000388 43 1 0.000000295 0.000000327 0.000000074 44 1 -0.000000473 -0.000000201 0.000000111 45 1 -0.000000535 -0.000000222 0.000000166 46 1 0.000000859 0.000000089 -0.000000487 47 1 0.000000854 -0.000000354 -0.000000840 48 1 0.000000900 0.000000067 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001359 RMS 0.000000548 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 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= -4.82D-11 DEPred=-1.02D-11 R= 4.72D+00 Trust test= 4.72D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.58911573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.238074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686265 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098571 10.919096 5.979709 7 7 0 2.727754 12.578489 4.577372 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039445 11.775697 5.626270 11 6 0 1.508602 12.177251 4.271049 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036276 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373148 10.060943 22 6 0 0.817159 5.799521 10.912015 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268005 5.364662 9.017975 25 6 0 1.329343 5.937607 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984007 11.826394 6.150789 33 1 0 0.881825 12.566884 3.480844 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071786 8.952310 37 1 0 -1.024520 6.785522 10.479747 38 1 0 0.627224 5.750538 11.978822 39 1 0 3.196428 4.971454 8.617811 40 1 0 1.520083 5.990586 7.108875 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843371 -0.980663 43 1 0 -1.602561 11.481863 0.373420 44 1 0 -0.937599 11.088650 4.821835 45 1 0 -0.264825 10.108358 6.138165 46 1 0 -0.464707 6.500486 3.634450 47 1 0 -2.240777 6.497985 3.633345 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431363 3.904226 5.598979 2.832831 0.000000 6 N 5.897993 5.201972 6.229323 3.087745 1.348211 7 N 7.617661 5.368578 5.632446 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030894 10.150121 10 C 7.183260 5.873625 6.196085 4.046334 2.079170 11 C 6.594927 4.059611 5.214800 3.773707 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599079 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987028 5.904092 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149155 20 C 3.980823 7.627109 9.487871 4.765583 6.028471 21 C 4.697831 8.716326 10.843325 6.088779 7.024702 22 C 6.071533 9.943518 11.643309 6.976335 7.934515 23 C 6.761467 10.213689 11.229753 6.781303 7.979720 24 C 6.292358 9.306081 9.926475 5.622815 7.116212 25 C 4.977433 7.985135 8.984962 4.484015 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961160 6.948731 6.857886 4.775334 3.121048 33 H 6.793466 3.460631 4.977422 4.253118 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828122 37 H 4.422072 8.723768 11.369338 6.589992 7.276437 38 H 6.770049 10.806066 12.691771 7.998584 8.785117 39 H 7.118073 9.748722 9.769039 5.809881 7.443325 40 H 4.919144 7.364788 7.974903 3.631092 5.590394 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156931 2.309378 6.129584 3.357636 2.073868 45 H 3.483354 3.833425 6.766256 2.730058 2.039104 46 H 4.209357 4.649952 5.476545 2.608508 5.161664 47 H 3.466509 4.391132 6.573763 3.933045 5.952802 48 H 4.608318 3.474442 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149611 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902632 0.000000 11 C 2.202392 1.319529 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299055 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170397 10.356444 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986430 8.013301 2.305159 7.757095 7.302857 18 C 5.199796 7.333551 1.377326 6.859996 6.501427 19 C 8.212910 10.341304 6.483990 1.162038 9.051965 20 C 5.586512 7.825186 2.460863 5.391117 6.800054 21 C 6.496898 8.754498 3.730215 4.829993 7.667256 22 C 7.223552 9.472723 4.874597 3.508029 8.282048 23 C 7.153954 9.352114 5.086559 2.591445 8.114442 24 C 6.333364 8.483491 4.247803 3.510765 7.293843 25 C 5.497796 7.681080 2.867048 4.833027 6.595695 26 C 4.046127 4.374284 4.428894 11.355115 4.672010 27 C 4.424972 4.466749 5.189293 11.529599 4.794661 28 C 5.516536 5.054139 6.538651 12.845463 5.653717 29 C 6.208654 5.531385 7.209827 13.931133 6.336005 30 C 5.945524 5.452615 6.688143 13.797032 6.243175 31 C 4.932883 4.895906 5.361837 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590238 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201827 4.964696 1.937981 8.169618 4.325853 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853716 8.903581 3.348550 7.711436 8.154748 37 H 6.862250 9.081633 4.070839 5.633878 8.060638 38 H 8.054080 10.286622 5.833978 3.487586 9.081644 39 H 6.598433 8.626227 4.888259 3.493139 7.434493 40 H 5.089192 7.160129 2.518055 5.648465 6.162312 41 H 4.207379 4.510716 4.934046 10.724502 4.581885 42 H 7.157952 6.259519 8.283498 14.934050 7.164458 43 H 6.741332 6.134120 7.447121 14.706842 7.016195 44 H 3.253881 3.964113 4.089457 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620920 6.929865 2.987798 9.629764 6.638846 47 H 6.624318 7.908858 3.466987 10.530739 7.727014 48 H 6.082189 6.931858 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269154 3.668531 4.344413 19 C 10.347425 8.967276 8.931532 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356885 6.405037 6.528726 6.143629 6.764495 22 C 9.233415 7.485464 7.595816 7.341335 7.878814 23 C 9.229299 7.676555 7.630752 7.540171 7.927117 24 C 8.337947 6.830255 6.598510 6.595055 6.865481 25 C 7.362422 5.630381 5.342181 5.233174 5.556334 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664088 28 C 4.368064 4.719046 3.806485 4.768241 4.659180 29 C 4.692151 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568700 4.865853 5.897360 34 H 4.335539 2.645418 1.922152 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154941 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604381 6.557616 6.819653 6.309627 7.042766 38 H 10.074186 8.348335 8.558682 8.273507 8.858487 39 H 8.582925 7.287358 6.940351 7.071510 7.207829 40 H 6.806483 5.139078 4.622449 4.606709 4.783138 41 H 3.970080 3.816286 2.721735 3.860952 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063915 43 H 5.035317 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734759 7.891973 7.003002 8.833038 7.088819 33 H 5.726392 7.627605 7.211634 11.268007 8.068060 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620299 43 H 6.511047 8.766983 8.659814 13.627683 9.867903 44 H 3.387557 5.143020 5.010747 9.886219 6.130931 45 H 2.546514 3.913564 3.528524 8.130970 4.476560 46 H 2.764271 4.797623 4.187032 8.566516 5.081473 47 H 2.690367 4.481638 4.391713 9.422111 5.575194 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153609 7.066762 28 C 10.089814 11.000321 10.734776 9.492237 8.429262 29 C 10.846839 11.857043 11.718215 10.530611 9.386345 30 C 10.325536 11.435313 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188217 9.146917 7.882896 32 H 7.861694 8.307912 8.037759 7.274572 6.769198 33 H 9.091104 10.051053 10.100860 9.189848 8.135210 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683344 7.410344 6.424799 42 H 11.924515 12.923854 12.756461 11.548458 10.425895 43 H 11.052972 12.214991 12.322073 11.275183 10.009883 44 H 7.096864 8.254959 8.566856 7.787652 6.550973 45 H 5.418789 6.521227 6.821032 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772029 7.925771 8.079171 7.113914 5.803913 48 H 7.827755 8.929297 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251108 33 H 3.123103 3.608480 4.018154 4.037128 3.598054 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338183 9.148764 10.518074 11.161009 10.515362 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153806 8.194047 9.479224 10.610477 10.587435 40 H 5.895922 6.129904 7.470284 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844004 8.692570 8.555315 5.240098 5.202169 37 H 9.137867 8.320794 9.275933 5.648720 6.813208 38 H 11.038840 9.063663 10.896927 7.035366 8.940035 39 H 9.445045 7.327802 9.457080 5.023234 8.080635 40 H 7.124030 6.406677 7.537750 2.760471 5.623173 41 H 3.368442 5.282092 4.153962 3.166232 4.518356 42 H 3.389593 8.028335 4.804122 6.929048 6.056312 43 H 2.135144 8.044031 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700691 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546994 3.019470 46 H 4.247886 7.381620 6.215941 2.660786 3.061638 47 H 4.429021 8.571897 6.826818 3.898463 2.516648 48 H 3.068107 7.874332 5.718271 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814391 10.102523 7.348763 5.443094 42 H 11.085498 12.244307 13.925661 11.587176 9.496220 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034585 7.108898 9.064578 8.301789 6.104180 45 H 4.819499 5.519756 7.341636 6.672084 4.591756 46 H 5.809220 6.874062 8.448862 6.369908 4.033735 47 H 5.372338 6.959539 8.856133 7.532489 5.145953 48 H 6.701111 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152777814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000064 -0.000000999 -0.000000759 2 9 -0.000000046 -0.000000160 -0.000000107 3 9 0.000000872 0.000001374 0.000000573 4 8 0.000000210 0.000000376 0.000000172 5 7 -0.000000562 0.000000341 0.000000945 6 7 -0.000000662 0.000000252 0.000000413 7 7 -0.000000813 0.000000947 0.000001245 8 7 0.000000057 -0.000000319 -0.000000397 9 7 -0.000000317 -0.000000164 -0.000000022 10 6 -0.000000901 0.000000548 0.000001218 11 6 -0.000000653 0.000000200 0.000000487 12 6 -0.000000410 0.000000122 0.000000281 13 6 0.000000187 -0.000000009 0.000000062 14 6 0.000000227 -0.000000251 -0.000000342 15 6 0.000000751 -0.000000091 -0.000000568 16 6 0.000000077 -0.000000517 -0.000000442 17 6 -0.000000278 -0.000001040 -0.000000662 18 6 -0.000000086 -0.000000623 -0.000000564 19 6 -0.000000208 -0.000000248 -0.000000056 20 6 -0.000000140 -0.000000569 -0.000000385 21 6 -0.000000389 -0.000000855 -0.000000315 22 6 -0.000000434 -0.000000755 -0.000000340 23 6 -0.000000207 -0.000000369 -0.000000195 24 6 0.000000072 -0.000000084 -0.000000038 25 6 0.000000134 -0.000000192 -0.000000232 26 6 0.000000261 0.000000376 0.000000140 27 6 0.000000508 0.000000753 0.000000313 28 6 0.000000758 0.000000974 0.000000320 29 6 0.000000576 0.000000850 0.000000329 30 6 0.000000354 0.000000459 0.000000145 31 6 0.000000245 0.000000210 0.000000019 32 1 -0.000000938 0.000000811 0.000001270 33 1 -0.000000609 0.000000458 0.000000697 34 1 0.000000162 0.000000198 -0.000000027 35 1 0.000000162 -0.000000413 -0.000000455 36 1 -0.000000380 -0.000001310 -0.000000840 37 1 -0.000000608 -0.000001135 -0.000000550 38 1 -0.000000651 -0.000000962 -0.000000391 39 1 0.000000232 0.000000224 0.000000019 40 1 0.000000302 0.000000040 -0.000000157 41 1 0.000000575 0.000000873 0.000000369 42 1 0.000000742 0.000001036 0.000000378 43 1 0.000000308 0.000000320 0.000000070 44 1 -0.000000530 -0.000000223 0.000000161 45 1 -0.000000530 -0.000000269 0.000000073 46 1 0.000000869 0.000000096 -0.000000480 47 1 0.000000885 -0.000000342 -0.000000844 48 1 0.000000890 0.000000059 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 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= 1.41D-11 DEPred=-6.24D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.03055420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.214714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686267 2 9 0 -2.017048 10.803561 2.800266 3 9 0 2.367682 9.393038 -0.053801 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115173 11.191253 5.098502 6 7 0 2.098570 10.919094 5.979713 7 7 0 2.727765 12.578480 4.577374 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758851 4.215556 11.981485 10 6 0 3.039448 11.775692 5.626277 11 6 0 1.508615 12.177241 4.271043 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353004 7.109454 3.452109 16 6 0 -1.469538 7.890086 5.802524 17 6 0 -2.182036 7.279765 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799503 10.912012 23 6 0 2.015261 5.289622 10.393449 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937629 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964306 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310022 10.521385 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984007 11.826390 6.150802 33 1 0 0.881844 12.566871 3.480832 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964081 4.134460 36 1 0 -2.732092 7.071782 8.952309 37 1 0 -1.024536 6.785487 10.479745 38 1 0 0.627210 5.750505 11.978817 39 1 0 3.196446 4.971493 8.617814 40 1 0 1.520099 5.990622 7.108879 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430102 10.843364 -0.980665 43 1 0 -1.602562 11.481861 0.373418 44 1 0 -0.937595 11.088656 4.821832 45 1 0 -0.264826 10.108363 6.138164 46 1 0 -0.464713 6.500490 3.634450 47 1 0 -2.240783 6.497990 3.633350 48 1 0 -1.355312 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201975 6.229331 3.087745 1.348211 7 N 7.617666 5.368585 5.632449 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359408 9 N 9.344969 12.690847 13.175348 9.030892 10.150115 10 C 7.183261 5.873630 6.196096 4.046333 2.079170 11 C 6.594934 4.059616 5.214793 3.773698 1.345978 12 C 4.082276 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493499 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714102 3.809499 5.599078 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904096 18 C 2.541439 6.340811 8.784343 4.085920 5.319629 19 C 8.185960 11.573505 12.272709 7.996027 9.149150 20 C 3.980823 7.627110 9.487869 4.765582 6.028470 21 C 4.697831 8.716334 10.843329 6.088785 7.024715 22 C 6.071532 9.943525 11.643311 6.976339 7.934524 23 C 6.761468 10.213689 11.229749 6.781302 7.979716 24 C 6.292359 9.306076 9.926466 5.622807 7.116194 25 C 4.977434 7.985129 8.984953 4.484006 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681009 3.695386 32 H 7.961160 6.948736 6.857901 4.775335 3.121048 33 H 6.793476 3.460637 4.977405 4.253106 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723782 11.369347 6.590003 7.276462 38 H 6.770049 10.806076 12.691777 7.998592 8.785134 39 H 7.118075 9.748712 9.769024 5.809868 7.443297 40 H 4.919146 7.364777 7.974887 3.631074 5.590362 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156941 2.309378 6.129583 3.357636 2.073869 45 H 3.483359 3.833424 6.766256 2.730058 2.039104 46 H 4.209355 4.649948 5.476540 2.608509 5.161662 47 H 3.466503 4.391130 6.573762 3.933046 5.952801 48 H 4.608314 3.474438 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401530 0.000000 9 N 9.149603 11.217063 7.629068 0.000000 10 C 1.320578 1.357134 5.698273 9.902619 0.000000 11 C 2.202393 1.319530 5.646973 11.309417 2.083591 12 C 2.426118 3.598539 3.370294 10.045091 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285088 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356446 6.767158 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986430 8.013305 2.305159 7.757096 7.302857 18 C 5.199793 7.333549 1.377326 6.859996 6.501423 19 C 8.212902 10.341292 6.483990 1.162038 9.051953 20 C 5.586508 7.825181 2.460863 5.391117 6.800047 21 C 6.496909 8.754509 3.730217 4.829993 7.667265 22 C 7.223560 9.472730 4.874598 3.508028 8.282054 23 C 7.153947 9.352104 5.086559 2.591445 8.114431 24 C 6.333342 8.483465 4.247802 3.510765 7.293816 25 C 5.497773 7.681055 2.867047 4.833027 6.595669 26 C 4.046131 4.374287 4.428893 11.355114 4.672015 27 C 4.424978 4.466751 5.189291 11.529596 4.794668 28 C 5.516543 5.054143 6.538650 12.845459 5.653727 29 C 6.208661 5.531392 7.209826 13.931130 6.336016 30 C 5.945530 5.452623 6.688142 13.797030 6.243184 31 C 4.932888 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311782 9.590222 1.081614 33 H 3.231099 2.147082 6.148217 12.258986 3.143908 34 H 3.201824 4.964691 1.937980 8.169617 4.325850 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853717 8.903585 3.348550 7.711438 8.154749 37 H 6.862273 9.081658 4.070843 5.633877 8.060661 38 H 8.054096 10.286639 5.833980 3.487585 9.081659 39 H 6.598399 8.626186 4.888257 3.493139 7.434451 40 H 5.089153 7.160088 2.518052 5.648465 6.162269 41 H 4.207384 4.510715 4.934044 10.724498 4.581891 42 H 7.157959 6.259527 8.283497 14.934047 7.164468 43 H 6.741337 6.134130 7.447121 14.706841 7.016204 44 H 3.253881 3.964114 4.089459 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736340 46 H 5.620920 6.929862 2.987800 9.629768 6.638846 47 H 6.624317 7.908857 3.466987 10.530740 7.727014 48 H 6.082192 6.931859 4.177762 11.319921 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201080 4.781601 4.814266 3.912139 4.671083 18 C 6.654103 4.379655 4.269154 3.668531 4.344413 19 C 10.347417 8.967276 8.931531 8.917520 9.256030 20 C 7.363529 5.360690 5.283152 4.931260 5.474572 21 C 8.356898 6.405051 6.528733 6.143632 6.764493 22 C 9.233424 7.485475 7.595822 7.341337 7.878813 23 C 9.229292 7.676556 7.630752 7.540171 7.927118 24 C 8.337925 6.830246 6.598503 6.595054 6.865485 25 C 7.362400 5.630371 5.342174 5.233173 5.556338 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698457 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719047 3.806486 4.768240 4.659179 29 C 4.692149 5.078043 4.349579 5.121793 5.098809 30 C 4.377424 4.391278 3.848008 4.420006 4.640085 31 C 3.687256 3.108497 2.562035 3.122626 3.617298 32 H 3.127964 4.450961 5.212205 6.617680 7.616832 33 H 1.081244 2.861085 3.568694 4.865850 5.897354 34 H 4.335532 2.645418 1.922151 2.490588 3.086364 35 H 4.918217 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873588 4.948500 5.670583 37 H 8.604408 6.557639 6.819665 6.309631 7.042763 38 H 10.074204 8.348351 8.558690 8.273510 8.858485 39 H 8.582890 7.287341 6.940339 7.071507 7.207835 40 H 6.806446 5.139057 4.622434 4.606706 4.783145 41 H 3.970070 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063913 43 H 5.035321 5.072337 4.697070 5.094412 5.353369 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908387 11.874836 8.755638 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734756 7.891971 7.002997 8.833023 7.088810 33 H 5.726393 7.627614 7.211637 11.268000 8.068060 34 H 2.449424 4.198629 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776347 6.912612 42 H 7.638203 10.049924 9.628217 13.939477 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143030 5.010753 9.886221 6.130935 45 H 2.546515 3.913571 3.528528 8.130972 4.476564 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481632 4.391711 9.422111 5.575193 48 H 3.434141 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037084 7.928970 6.716752 27 C 8.706957 9.616774 9.374743 8.153601 7.066753 28 C 10.089818 11.000324 10.734774 9.492228 8.429253 29 C 10.846844 11.857047 11.718213 10.530603 9.386337 30 C 10.325542 11.435318 11.459012 10.365923 9.133221 31 C 8.970776 10.103979 10.188216 9.146910 7.882889 32 H 7.861701 8.307915 8.037745 7.274542 6.769169 33 H 9.091119 10.051064 10.100855 9.189828 8.135190 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683340 7.410335 6.424789 42 H 11.924520 12.923858 12.756459 11.548450 10.425887 43 H 11.052979 12.214997 12.322073 11.275176 10.009877 44 H 7.096879 8.254972 8.566859 7.787645 6.550965 45 H 5.418804 6.521240 6.821034 6.100089 4.907616 46 H 6.437411 7.422767 7.300722 6.143307 4.914377 47 H 6.772022 7.925766 8.079171 7.113919 5.803919 48 H 7.827754 8.929297 8.928944 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647202 5.636820 6.471284 7.242287 7.251119 33 H 3.123094 3.608465 4.018139 4.037118 3.598051 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022411 9.203771 37 H 8.338195 9.148774 10.518084 11.161020 10.515374 38 H 10.058906 10.640921 12.026484 12.853665 12.385893 39 H 8.153794 8.194033 9.479210 10.610463 10.587423 40 H 5.895907 6.129888 7.470269 8.476690 8.315515 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653167 4.737589 5.443671 5.226038 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956619 4.914221 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844007 8.692568 8.555326 5.240098 5.202169 37 H 9.137879 8.320815 9.275962 5.648730 6.813213 38 H 11.038849 9.063676 10.896947 7.035373 8.940038 39 H 9.445034 7.327757 9.457047 5.023223 8.080632 40 H 7.124017 6.406633 7.537715 2.760452 5.623169 41 H 3.368442 5.282102 4.153945 3.166231 4.518356 42 H 3.389593 8.028350 4.804113 6.929047 6.056313 43 H 2.135144 8.044042 4.123777 6.554276 4.566895 44 H 2.794774 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583051 3.797437 2.546995 3.019466 46 H 4.247882 7.381622 6.215931 2.660788 3.061638 47 H 4.429020 8.571898 6.826814 3.898463 2.516649 48 H 3.068104 7.874338 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102528 7.348748 5.443076 42 H 11.085499 12.244318 13.925669 11.587162 9.496206 43 H 9.711952 11.159206 13.134139 11.549261 9.234238 44 H 6.034595 7.108924 9.064596 8.301775 6.104163 45 H 4.819507 5.519782 7.341654 6.672069 4.591736 46 H 5.809218 6.874059 8.448861 6.369917 4.033746 47 H 5.372332 6.959528 8.856125 7.532499 5.145966 48 H 6.701108 8.107867 9.919502 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400041 6.061607 4.762852 4.396053 47 H 4.894153 6.877866 5.989445 4.917826 4.818018 48 H 3.550423 5.136695 4.551160 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153557783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000179 -0.000001017 -0.000000739 2 9 -0.000000030 -0.000000152 -0.000000122 3 9 0.000000922 0.000001369 0.000000541 4 8 0.000000225 0.000000301 0.000000106 5 7 -0.000000543 -0.000000019 0.000000203 6 7 -0.000000779 0.000000534 0.000001100 7 7 -0.000000729 0.000000411 0.000000982 8 7 0.000000089 -0.000000401 -0.000000308 9 7 -0.000000228 -0.000000182 0.000000042 10 6 -0.000000796 0.000000771 0.000000854 11 6 -0.000000719 0.000000927 0.000001236 12 6 -0.000000368 -0.000000219 0.000000121 13 6 0.000000023 0.000000165 0.000000006 14 6 0.000000299 -0.000000243 -0.000000413 15 6 0.000000755 -0.000000107 -0.000000561 16 6 0.000000139 -0.000000487 -0.000000481 17 6 -0.000000185 -0.000001009 -0.000000724 18 6 -0.000000143 -0.000000679 -0.000000427 19 6 -0.000000239 -0.000000301 -0.000000052 20 6 -0.000000148 -0.000000555 -0.000000322 21 6 -0.000000424 -0.000000806 -0.000000518 22 6 -0.000000448 -0.000000717 -0.000000326 23 6 -0.000000216 -0.000000345 -0.000000141 24 6 0.000000049 -0.000000084 -0.000000165 25 6 0.000000050 -0.000000178 -0.000000202 26 6 0.000000290 0.000000358 0.000000122 27 6 0.000000536 0.000000759 0.000000266 28 6 0.000000615 0.000001008 0.000000419 29 6 0.000000631 0.000000842 0.000000307 30 6 0.000000392 0.000000444 0.000000118 31 6 0.000000199 0.000000224 0.000000037 32 1 -0.000000992 0.000000763 0.000001237 33 1 -0.000000598 0.000000445 0.000000779 34 1 0.000000149 0.000000153 0.000000090 35 1 0.000000152 -0.000000427 -0.000000442 36 1 -0.000000311 -0.000001300 -0.000000876 37 1 -0.000000566 -0.000001109 -0.000000553 38 1 -0.000000627 -0.000000937 -0.000000357 39 1 0.000000244 0.000000180 0.000000021 40 1 0.000000275 0.000000019 -0.000000163 41 1 0.000000582 0.000000881 0.000000352 42 1 0.000000732 0.000001034 0.000000395 43 1 0.000000298 0.000000324 0.000000075 44 1 -0.000000478 -0.000000203 0.000000125 45 1 -0.000000536 -0.000000237 0.000000193 46 1 0.000000876 0.000000083 -0.000000479 47 1 0.000000860 -0.000000351 -0.000000841 48 1 0.000000899 0.000000069 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000048 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= 3.14D-11 DEPred=-6.21D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.02160738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-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 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 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2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00001 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0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-1.331311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973208 6.686265 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367690 9.393051 -0.053798 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098504 6 7 0 2.098570 10.919096 5.979707 7 7 0 2.727749 12.578493 4.577373 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758846 4.215549 11.981487 10 6 0 3.039442 11.775698 5.626269 11 6 0 1.508596 12.177255 4.271053 12 6 0 -0.112515 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977919 4.697874 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112209 6.373157 10.060944 22 6 0 0.817163 5.799530 10.912016 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.267999 5.364651 9.017973 25 6 0 1.329339 5.937597 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174577 9.305668 1.964307 28 6 0 1.282524 9.740937 0.652593 29 6 0 0.310026 10.521392 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984006 11.826395 6.150786 33 1 0 0.881817 12.566889 3.480850 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732088 7.071789 8.952311 37 1 0 -1.024511 6.785541 10.479749 38 1 0 0.627233 5.750555 11.978824 39 1 0 3.196419 4.971434 8.617809 40 1 0 1.520075 5.990568 7.108872 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430107 10.843373 -0.980661 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937601 11.088648 4.821835 45 1 0 -0.264826 10.108357 6.138165 46 1 0 -0.464704 6.500485 3.634451 47 1 0 -2.240775 6.497982 3.633344 48 1 0 -1.355299 7.415906 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431360 3.904226 5.598978 2.832832 0.000000 6 N 5.897992 5.201972 6.229319 3.087744 1.348211 7 N 7.617658 5.368577 5.632444 4.462122 2.190075 8 N 2.554129 5.259445 7.415674 2.773446 4.359412 9 N 9.344968 12.690848 13.175353 9.030894 10.150122 10 C 7.183258 5.873624 6.196080 4.046333 2.079170 11 C 6.594923 4.059610 5.214802 3.773710 1.345978 12 C 4.082267 3.014365 5.819784 2.420189 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841394 15 C 3.714107 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219200 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904089 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272713 7.996029 9.149157 20 C 3.980823 7.627108 9.487871 4.765583 6.028471 21 C 4.697831 8.716322 10.843323 6.088776 7.024694 22 C 6.071533 9.943516 11.643306 6.976332 7.934509 23 C 6.761467 10.213689 11.229753 6.781304 7.979721 24 C 6.292358 9.306084 9.926479 5.622819 7.116220 25 C 4.977433 7.985138 8.984966 4.484019 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948730 6.857878 4.775332 3.121048 33 H 6.793461 3.460631 4.977429 4.253123 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606884 6.051084 6.828119 37 H 4.422073 8.723762 11.369333 6.589986 7.276424 38 H 6.770050 10.806061 12.691767 7.998580 8.785107 39 H 7.118073 9.748727 9.769045 5.809888 7.443339 40 H 4.919143 7.364794 7.974910 3.631101 5.590410 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349190 2.553719 4.506499 5.761040 5.458654 44 H 4.156927 2.309378 6.129583 3.357636 2.073868 45 H 3.483350 3.833426 6.766255 2.730058 2.039105 46 H 4.209359 4.649952 5.476548 2.608507 5.161664 47 H 3.466512 4.391132 6.573765 3.933045 5.952802 48 H 4.608320 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149613 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902636 0.000000 11 C 2.202392 1.319529 5.646979 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915863 3.170396 10.356443 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986428 8.013299 2.305159 7.757095 7.302855 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212912 10.341308 6.483990 1.162038 9.051969 20 C 5.586513 7.825187 2.460863 5.391117 6.800055 21 C 6.496891 8.754490 3.730215 4.829993 7.667248 22 C 7.223546 9.472717 4.874596 3.508029 8.282043 23 C 7.153956 9.352117 5.086559 2.591445 8.114445 24 C 6.333374 8.483503 4.247803 3.510765 7.293855 25 C 5.497806 7.681092 2.867049 4.833027 6.595707 26 C 4.046125 4.374284 4.428894 11.355116 4.672007 27 C 4.424969 4.466748 5.189293 11.529599 4.794657 28 C 5.516533 5.054137 6.538651 12.845463 5.653713 29 C 6.208651 5.531383 7.209827 13.931133 6.336002 30 C 5.945522 5.452613 6.688143 13.797032 6.243172 31 C 4.932882 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311790 9.590243 1.081614 33 H 3.231099 2.147082 6.148222 12.258997 3.143907 34 H 3.201826 4.964698 1.937981 8.169618 4.325853 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853714 8.903577 3.348550 7.711436 8.154746 37 H 6.862236 9.081618 4.070838 5.633878 8.060624 38 H 8.054070 10.286612 5.833977 3.487586 9.081633 39 H 6.598449 8.626245 4.888261 3.493139 7.434512 40 H 5.089210 7.160148 2.518057 5.648465 6.162331 41 H 4.207376 4.510716 4.934046 10.724502 4.581881 42 H 7.157949 6.259517 8.283499 14.934050 7.164453 43 H 6.741330 6.134118 7.447121 14.706842 7.016192 44 H 3.253882 3.964113 4.089457 10.979833 4.115340 45 H 2.503607 4.182482 2.757608 9.222773 3.736343 46 H 5.620919 6.929866 2.987796 9.629763 6.638845 47 H 6.624318 7.908858 3.466987 10.530738 7.727013 48 H 6.082188 6.931857 4.177760 11.319916 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347428 8.967276 8.931532 8.917520 9.256027 20 C 7.363531 5.360686 5.283152 4.931260 5.474571 21 C 8.356877 6.405031 6.528722 6.143628 6.764496 22 C 9.233409 7.485459 7.595814 7.341334 7.878815 23 C 9.229301 7.676555 7.630753 7.540171 7.927116 24 C 8.337957 6.830261 6.598513 6.595056 6.865479 25 C 7.362432 5.630387 5.342185 5.233175 5.556332 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578584 2.531648 3.620543 3.664089 28 C 4.368067 4.719046 3.806486 4.768241 4.659182 29 C 4.692152 5.078043 4.349579 5.121794 5.098813 30 C 4.377423 4.391278 3.848008 4.420007 4.640089 31 C 3.687255 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617679 7.616827 33 H 1.081244 2.861085 3.568703 4.865854 5.897363 34 H 4.335542 2.645418 1.922152 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154941 36 H 8.121783 5.739938 5.873584 4.948500 5.670588 37 H 8.604366 6.557605 6.819646 6.309625 7.042768 38 H 10.074175 8.348327 8.558677 8.273506 8.858488 39 H 8.582941 7.287367 6.940357 7.071511 7.207826 40 H 6.806501 5.139089 4.622457 4.606711 4.783133 41 H 3.970083 3.816285 2.721735 3.860953 3.815912 42 H 5.524752 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891972 7.003003 8.833043 7.088820 33 H 5.726392 7.627601 7.211633 11.268010 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511047 8.766982 8.659813 13.627683 9.867903 44 H 3.387556 5.143017 5.010745 9.886219 6.130929 45 H 2.546514 3.913560 3.528522 8.130970 4.476559 46 H 2.764271 4.797624 4.187032 8.566514 5.081473 47 H 2.690368 4.481640 4.391714 9.422110 5.575195 48 H 3.434142 5.704553 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080044 9.037086 7.928980 6.716763 27 C 8.706949 9.616768 9.374745 8.153613 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718215 10.530614 9.386348 30 C 10.325533 11.435310 11.459013 10.365933 9.133231 31 C 8.970766 10.103971 10.188217 9.146920 7.882899 32 H 7.861687 8.307906 8.037763 7.274585 6.769210 33 H 9.091097 10.051048 10.100862 9.189857 8.135219 34 H 5.119820 6.011380 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410348 6.424803 42 H 11.924512 12.923851 12.756462 11.548461 10.425898 43 H 11.052969 12.214989 12.322073 11.275186 10.009886 44 H 7.096857 8.254954 8.566856 7.787657 6.550978 45 H 5.418782 6.521222 6.821032 6.100102 4.907631 46 H 6.437412 7.422767 7.300718 6.143298 4.914367 47 H 6.772032 7.925773 8.079170 7.113910 5.803910 48 H 7.827755 8.929297 8.928940 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636804 6.471264 7.242268 7.251104 33 H 3.123107 3.608486 4.018160 4.037133 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338177 9.148758 10.518069 11.161003 10.515356 38 H 10.058893 10.640910 12.026473 12.853653 12.385880 39 H 8.153812 8.194053 9.479230 10.610482 10.587441 40 H 5.895929 6.129911 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956620 4.914234 0.000000 35 H 2.824333 7.117139 4.793907 3.491831 0.000000 36 H 7.844003 8.692568 8.555310 5.240097 5.202169 37 H 9.137860 8.320780 9.275919 5.648715 6.813206 38 H 11.038836 9.063652 10.896917 7.035362 8.940034 39 H 9.445050 7.327823 9.457096 5.023240 8.080637 40 H 7.124036 6.406697 7.537767 2.760480 5.623174 41 H 3.368442 5.282087 4.153968 3.166232 4.518356 42 H 3.389593 8.028329 4.804127 6.929048 6.056313 43 H 2.135144 8.044028 4.123777 6.554277 4.566895 44 H 2.794775 5.150980 2.700689 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019470 46 H 4.247887 7.381618 6.215946 2.660786 3.061638 47 H 4.429021 8.571896 6.826820 3.898463 2.516648 48 H 3.068108 7.874329 5.718275 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814386 10.102519 7.348770 5.443102 42 H 11.085498 12.244302 13.925657 11.587182 9.496226 43 H 9.711948 11.159187 13.134126 11.549278 9.234256 44 H 6.034581 7.108887 9.064570 8.301797 6.104190 45 H 4.819496 5.519744 7.341628 6.672093 4.591768 46 H 5.809221 6.874064 8.448863 6.369904 4.033729 47 H 5.372342 6.959544 8.856137 7.532484 5.145946 48 H 6.701113 8.107870 9.919504 8.081772 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396053 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152563731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2043 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000026 -0.000000986 -0.000000789 2 9 0.000000002 -0.000000180 -0.000000118 3 9 0.000000891 0.000001367 0.000000556 4 8 0.000000214 0.000000409 0.000000183 5 7 -0.000000641 0.000000677 0.000001081 6 7 -0.000000605 0.000000058 0.000000209 7 7 -0.000000991 0.000001163 0.000001330 8 7 0.000000062 -0.000000346 -0.000000341 9 7 -0.000000271 -0.000000208 0.000000024 10 6 -0.000000841 0.000000502 0.000001347 11 6 -0.000000581 -0.000000177 0.000000214 12 6 -0.000000451 0.000000199 0.000000338 13 6 0.000000202 0.000000012 0.000000029 14 6 0.000000231 -0.000000235 -0.000000324 15 6 0.000000756 -0.000000087 -0.000000572 16 6 -0.000000025 -0.000000498 -0.000000479 17 6 -0.000000222 -0.000001068 -0.000000691 18 6 -0.000000034 -0.000000635 -0.000000506 19 6 -0.000000282 -0.000000172 -0.000000125 20 6 -0.000000126 -0.000000564 -0.000000435 21 6 -0.000000378 -0.000000858 -0.000000361 22 6 -0.000000444 -0.000000754 -0.000000326 23 6 -0.000000166 -0.000000399 -0.000000200 24 6 0.000000062 -0.000000079 -0.000000047 25 6 0.000000089 -0.000000175 -0.000000186 26 6 0.000000263 0.000000378 0.000000102 27 6 0.000000473 0.000000762 0.000000341 28 6 0.000000764 0.000000954 0.000000356 29 6 0.000000580 0.000000852 0.000000304 30 6 0.000000326 0.000000465 0.000000177 31 6 0.000000236 0.000000194 0.000000082 32 1 -0.000000898 0.000000829 0.000001300 33 1 -0.000000568 0.000000434 0.000000734 34 1 0.000000164 0.000000184 -0.000000030 35 1 0.000000176 -0.000000410 -0.000000457 36 1 -0.000000403 -0.000001310 -0.000000827 37 1 -0.000000617 -0.000001146 -0.000000543 38 1 -0.000000657 -0.000000972 -0.000000396 39 1 0.000000220 0.000000243 0.000000026 40 1 0.000000312 0.000000045 -0.000000142 41 1 0.000000566 0.000000880 0.000000358 42 1 0.000000743 0.000001042 0.000000363 43 1 0.000000311 0.000000322 0.000000065 44 1 -0.000000530 -0.000000240 0.000000175 45 1 -0.000000522 -0.000000281 0.000000043 46 1 0.000000862 0.000000098 -0.000000481 47 1 0.000000886 -0.000000344 -0.000000842 48 1 0.000000888 0.000000057 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000064 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= -4.23D-11 DEPred=-1.33D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.08213862D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 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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=-2.137845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973205 6.686266 2 9 0 -2.017048 10.803562 2.800268 3 9 0 2.367680 9.393036 -0.053802 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115175 11.191253 5.098502 6 7 0 2.098572 10.919093 5.979713 7 7 0 2.727767 12.578480 4.577374 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758852 4.215558 11.981486 10 6 0 3.039449 11.775691 5.626278 11 6 0 1.508618 12.177238 4.271041 12 6 0 -0.112511 10.433357 5.107232 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349256 8.335519 4.372093 15 6 0 -1.353005 7.109455 3.452109 16 6 0 -1.469538 7.890086 5.802524 17 6 0 -2.182037 7.279763 8.045877 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977924 4.697882 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112225 6.373125 10.060940 22 6 0 0.817149 5.799500 10.912011 23 6 0 2.015261 5.289624 10.393449 24 6 0 2.268017 5.364690 9.017978 25 6 0 1.329355 5.937633 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174571 9.305662 1.964305 28 6 0 1.282518 9.740927 0.652590 29 6 0 0.310021 10.521384 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984008 11.826390 6.150804 33 1 0 0.881848 12.566868 3.480829 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732093 7.071779 8.952308 37 1 0 -1.024540 6.785479 10.479744 38 1 0 0.627207 5.750499 11.978816 39 1 0 3.196450 4.971502 8.617816 40 1 0 1.520103 5.990630 7.108881 41 1 0 1.954787 8.699933 2.408055 42 1 0 0.430101 10.843363 -0.980665 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937594 11.088657 4.821833 45 1 0 -0.264825 10.108363 6.138164 46 1 0 -0.464714 6.500491 3.634449 47 1 0 -2.240785 6.497991 3.633351 48 1 0 -1.355314 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787496 0.000000 5 N 5.431370 3.904229 5.598981 2.832827 0.000000 6 N 5.897996 5.201974 6.229331 3.087744 1.348211 7 N 7.617668 5.368585 5.632451 4.462116 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359408 9 N 9.344968 12.690846 13.175348 9.030892 10.150114 10 C 7.183263 5.873630 6.196099 4.046333 2.079170 11 C 6.594937 4.059616 5.214791 3.773696 1.345978 12 C 4.082278 3.014365 5.819785 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493499 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714100 3.809498 5.599077 2.948703 5.046147 16 C 1.736434 4.219200 7.160982 2.936183 4.251363 17 C 1.713962 6.321455 9.527364 4.987030 5.904098 18 C 2.541439 6.340811 8.784343 4.085921 5.319630 19 C 8.185959 11.573504 12.272709 7.996027 9.149148 20 C 3.980823 7.627110 9.487869 4.765582 6.028470 21 C 4.697830 8.716334 10.843330 6.088787 7.024717 22 C 6.071532 9.943525 11.643312 6.976340 7.934526 23 C 6.761468 10.213689 11.229749 6.781302 7.979715 24 C 6.292359 9.306075 9.926464 5.622806 7.116190 25 C 4.977435 7.985128 8.984952 4.484004 6.091845 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340745 4.028135 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791649 4.725797 31 C 5.591027 1.354064 4.064782 3.681009 3.695386 32 H 7.961161 6.948737 6.857905 4.775336 3.121048 33 H 6.793479 3.460637 4.977401 4.253103 2.136264 34 H 4.123365 4.779631 5.735198 0.975462 3.193155 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230844 10.606883 6.051086 6.828130 37 H 4.422072 8.723784 11.369349 6.590005 7.276468 38 H 6.770048 10.806076 12.691779 7.998593 8.785138 39 H 7.118075 9.748710 9.769022 5.809865 7.443290 40 H 4.919147 7.364774 7.974885 3.631070 5.590355 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156943 2.309378 6.129583 3.357636 2.073869 45 H 3.483361 3.833424 6.766256 2.730058 2.039104 46 H 4.209354 4.649948 5.476539 2.608509 5.161661 47 H 3.466501 4.391130 6.573761 3.933046 5.952801 48 H 4.608313 3.474437 4.879194 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401529 0.000000 9 N 9.149600 11.217061 7.629068 0.000000 10 C 1.320578 1.357135 5.698272 9.902617 0.000000 11 C 2.202392 1.319530 5.646973 11.309414 2.083591 12 C 2.426118 3.598539 3.370294 10.045090 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285089 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170399 10.356447 6.767159 16 C 4.683768 6.410881 1.303407 8.889195 5.954826 17 C 5.986432 8.013307 2.305159 7.757096 7.302859 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212899 10.341289 6.483990 1.162038 9.051950 20 C 5.586507 7.825181 2.460863 5.391117 6.800047 21 C 6.496911 8.754511 3.730218 4.829993 7.667268 22 C 7.223561 9.472732 4.874598 3.508028 8.282056 23 C 7.153945 9.352102 5.086559 2.591445 8.114429 24 C 6.333337 8.483459 4.247802 3.510765 7.293810 25 C 5.497768 7.681050 2.867047 4.833027 6.595664 26 C 4.046131 4.374288 4.428893 11.355113 4.672017 27 C 4.424978 4.466753 5.189291 11.529596 4.794670 28 C 5.516544 5.054145 6.538649 12.845459 5.653729 29 C 6.208661 5.531394 7.209825 13.931130 6.336018 30 C 5.945530 5.452624 6.688142 13.797030 6.243186 31 C 4.932888 4.895913 5.361836 12.574544 5.461998 32 H 2.099364 2.149293 6.311782 9.590219 1.081614 33 H 3.231099 2.147082 6.148216 12.258984 3.143908 34 H 3.201824 4.964691 1.937980 8.169617 4.325850 35 H 5.080484 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903588 3.348550 7.711438 8.154751 37 H 6.862278 9.081664 4.070843 5.633877 8.060667 38 H 8.054100 10.286643 5.833980 3.487585 9.081663 39 H 6.598391 8.626178 4.888257 3.493139 7.434443 40 H 5.089145 7.160080 2.518051 5.648465 6.162261 41 H 4.207384 4.510717 4.934044 10.724498 4.581893 42 H 7.157960 6.259529 8.283497 14.934047 7.164471 43 H 6.741337 6.134131 7.447120 14.706840 7.016205 44 H 3.253881 3.964114 4.089459 10.979833 4.115340 45 H 2.503604 4.182480 2.757608 9.222773 3.736340 46 H 5.620920 6.929862 2.987801 9.629769 6.638847 47 H 6.624316 7.908858 3.466988 10.530741 7.727014 48 H 6.082192 6.931860 4.177763 11.319922 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519974 1.503001 2.479399 17 C 7.201082 4.781603 4.814267 3.912139 4.671082 18 C 6.654103 4.379656 4.269155 3.668532 4.344413 19 C 10.347414 8.967275 8.931530 8.917520 9.256031 20 C 7.363528 5.360690 5.283152 4.931260 5.474572 21 C 8.356900 6.405053 6.528734 6.143632 6.764493 22 C 9.233426 7.485476 7.595823 7.341337 7.878813 23 C 9.229291 7.676555 7.630751 7.540171 7.927119 24 C 8.337920 6.830244 6.598501 6.595054 6.865487 25 C 7.362395 5.630369 5.342172 5.233173 5.556340 26 C 3.298429 2.513575 1.523527 2.534454 2.996350 27 C 3.698455 3.578584 2.531648 3.620542 3.664086 28 C 4.368057 4.719047 3.806485 4.768240 4.659178 29 C 4.692148 5.078043 4.349578 5.121793 5.098808 30 C 4.377423 4.391278 3.848007 4.420005 4.640084 31 C 3.687255 3.108496 2.562035 3.122625 3.617297 32 H 3.127964 4.450961 5.212206 6.617680 7.616833 33 H 1.081244 2.861085 3.568692 4.865849 5.897351 34 H 4.335530 2.645418 1.922151 2.490588 3.086364 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121798 5.739950 5.873588 4.948500 5.670582 37 H 8.604414 6.557643 6.819668 6.309632 7.042762 38 H 10.074208 8.348354 8.558692 8.273510 8.858484 39 H 8.582882 7.287337 6.940337 7.071507 7.207837 40 H 6.806438 5.139052 4.622431 4.606705 4.783148 41 H 3.970068 3.816286 2.721735 3.860951 3.815909 42 H 5.524748 6.125767 5.433380 6.173121 6.063912 43 H 5.035320 5.072337 4.697070 5.094412 5.353368 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176916 2.727264 4.170429 46 H 6.043571 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710518 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241348 5.754902 10.299053 6.765070 27 C 4.871046 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908387 11.874836 8.755638 29 C 6.573441 8.982844 8.551299 12.920843 9.549410 30 C 5.867105 8.209154 7.960239 12.736000 9.093681 31 C 4.524968 6.847030 6.606920 11.493036 7.764080 32 H 6.734757 7.891972 7.002997 8.833020 7.088810 33 H 5.726393 7.627616 7.211637 11.267998 8.068059 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776347 6.912611 42 H 7.638202 10.049924 9.628217 13.939477 10.620298 43 H 6.511047 8.766986 8.659815 13.627681 9.867904 44 H 3.387562 5.143031 5.010754 9.886220 6.130935 45 H 2.546515 3.913573 3.528529 8.130971 4.476564 46 H 2.764271 4.797621 4.187033 8.566521 5.081476 47 H 2.690365 4.481630 4.391711 9.422112 5.575193 48 H 3.434141 5.704548 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037084 7.928968 6.716750 27 C 8.706958 9.616775 9.374743 8.153599 7.066751 28 C 10.089819 11.000325 10.734774 9.492227 8.429252 29 C 10.846845 11.857048 11.718213 10.530601 9.386335 30 C 10.325543 11.435318 11.459011 10.365922 9.133220 31 C 8.970777 10.103980 10.188216 9.146909 7.882888 32 H 7.861703 8.307917 8.037743 7.274536 6.769164 33 H 9.091121 10.051066 10.100853 9.189823 8.135186 34 H 5.119830 6.011387 5.855897 4.737726 3.548381 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683340 7.410333 6.424787 42 H 11.924521 12.923859 12.756459 11.548448 10.425886 43 H 11.052980 12.214998 12.322072 11.275175 10.009875 44 H 7.096881 8.254973 8.566858 7.787642 6.550963 45 H 5.418806 6.521241 6.821034 6.100086 4.907613 46 H 6.437411 7.422768 7.300724 6.143309 4.914379 47 H 6.772021 7.925765 8.079172 7.113921 5.803921 48 H 7.827754 8.929297 8.928945 7.816099 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647204 5.636823 6.471288 7.242290 7.251121 33 H 3.123091 3.608461 4.018135 4.037115 3.598048 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338197 9.148776 10.518086 11.161022 10.515376 38 H 10.058907 10.640922 12.026486 12.853667 12.385894 39 H 8.153792 8.194031 9.479208 10.610461 10.587421 40 H 5.895905 6.129885 7.470266 8.476688 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320654 3.653166 4.737587 5.443670 5.226037 47 H 4.006113 4.725821 5.640499 5.962564 5.409024 48 H 2.663566 3.188117 3.927908 4.238665 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504165 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433067 4.956620 4.914219 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844007 8.692569 8.555329 5.240099 5.202170 37 H 9.137881 8.320820 9.275968 5.648733 6.813214 38 H 11.038851 9.063680 10.896950 7.035375 8.940038 39 H 9.445031 7.327748 9.457040 5.023220 8.080632 40 H 7.124015 6.406625 7.537708 2.760448 5.623168 41 H 3.368442 5.282106 4.153941 3.166231 4.518355 42 H 3.389593 8.028353 4.804110 6.929047 6.056312 43 H 2.135144 8.044044 4.123776 6.554276 4.566895 44 H 2.794774 5.150979 2.700698 3.634144 2.571260 45 H 4.099359 4.583051 3.797438 2.546995 3.019466 46 H 4.247881 7.381624 6.215928 2.660788 3.061638 47 H 4.429020 8.571899 6.826812 3.898463 2.516650 48 H 3.068104 7.874340 5.718261 3.755441 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298466 4.957222 4.301647 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814402 10.102530 7.348745 5.443073 42 H 11.085499 12.244320 13.925670 11.587160 9.496204 43 H 9.711952 11.159207 13.134140 11.549259 9.234236 44 H 6.034597 7.108928 9.064599 8.301770 6.104158 45 H 4.819509 5.519786 7.341657 6.672064 4.591731 46 H 5.809217 6.874059 8.448861 6.369920 4.033750 47 H 5.372330 6.959526 8.856123 7.532502 5.145969 48 H 6.701107 8.107866 9.919502 8.081783 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492216 6.400040 6.061606 4.762852 4.396053 47 H 4.894152 6.877865 5.989445 4.917826 4.818018 48 H 3.550422 5.136694 4.551159 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154014656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3134 1526. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 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 -0.000000223 -0.000001022 -0.000000760 2 9 -0.000000029 -0.000000141 -0.000000137 3 9 0.000000929 0.000001368 0.000000534 4 8 0.000000212 0.000000266 0.000000099 5 7 -0.000000304 -0.000000306 -0.000000107 6 7 -0.000000932 0.000000809 0.000001390 7 7 -0.000000587 0.000000233 0.000000643 8 7 0.000000045 -0.000000367 -0.000000328 9 7 -0.000000234 -0.000000158 0.000000028 10 6 -0.000000871 0.000000668 0.000000865 11 6 -0.000000935 0.000001312 0.000001675 12 6 -0.000000315 -0.000000347 0.000000067 13 6 -0.000000033 0.000000218 0.000000018 14 6 0.000000297 -0.000000258 -0.000000411 15 6 0.000000761 -0.000000127 -0.000000570 16 6 0.000000225 -0.000000488 -0.000000445 17 6 -0.000000181 -0.000000982 -0.000000718 18 6 -0.000000131 -0.000000706 -0.000000461 19 6 -0.000000253 -0.000000335 -0.000000048 20 6 -0.000000163 -0.000000547 -0.000000328 21 6 -0.000000419 -0.000000821 -0.000000502 22 6 -0.000000407 -0.000000732 -0.000000337 23 6 -0.000000227 -0.000000322 -0.000000140 24 6 0.000000036 -0.000000078 -0.000000150 25 6 0.000000098 -0.000000196 -0.000000195 26 6 0.000000316 0.000000332 0.000000124 27 6 0.000000547 0.000000756 0.000000259 28 6 0.000000588 0.000001015 0.000000435 29 6 0.000000634 0.000000845 0.000000298 30 6 0.000000397 0.000000447 0.000000099 31 6 0.000000176 0.000000237 0.000000034 32 1 -0.000000981 0.000000762 0.000001219 33 1 -0.000000588 0.000000461 0.000000786 34 1 0.000000144 0.000000158 0.000000112 35 1 0.000000157 -0.000000444 -0.000000431 36 1 -0.000000313 -0.000001306 -0.000000860 37 1 -0.000000578 -0.000001109 -0.000000551 38 1 -0.000000631 -0.000000941 -0.000000367 39 1 0.000000240 0.000000191 0.000000027 40 1 0.000000269 0.000000027 -0.000000165 41 1 0.000000584 0.000000885 0.000000347 42 1 0.000000730 0.000001032 0.000000402 43 1 0.000000299 0.000000324 0.000000075 44 1 -0.000000447 -0.000000196 0.000000121 45 1 -0.000000526 -0.000000212 0.000000190 46 1 0.000000870 0.000000084 -0.000000483 47 1 0.000000853 -0.000000355 -0.000000844 48 1 0.000000900 0.000000067 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000075 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.77D-11 DEPred=-2.14D-11 R=-8.30D-01 Trust test=-8.30D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.68541639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 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0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.664536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686265 2 9 0 -2.017048 10.803558 2.800266 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115169 11.191256 5.098503 6 7 0 2.098569 10.919098 5.979711 7 7 0 2.727756 12.578487 4.577369 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039445 11.775696 5.626269 11 6 0 1.508600 12.177253 4.271052 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697875 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373147 10.060943 22 6 0 0.817158 5.799520 10.912014 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268005 5.364663 9.017975 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047565 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984009 11.826392 6.150786 33 1 0 0.881823 12.566887 3.480847 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212379 8.964074 4.134457 36 1 0 -2.732089 7.071787 8.952310 37 1 0 -1.024520 6.785521 10.479747 38 1 0 0.627224 5.750536 11.978822 39 1 0 3.196428 4.971455 8.617812 40 1 0 1.520084 5.990588 7.108876 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937599 11.088651 4.821835 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464707 6.500486 3.634451 47 1 0 -2.240777 6.497984 3.633346 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431362 3.904227 5.598980 2.832831 0.000000 6 N 5.897993 5.201973 6.229326 3.087747 1.348211 7 N 7.617661 5.368578 5.632442 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175352 9.030894 10.150121 10 C 7.183260 5.873625 6.196084 4.046333 2.079169 11 C 6.594927 4.059612 5.214803 3.773709 1.345978 12 C 4.082270 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435919 3.841394 15 C 3.714105 3.809502 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987028 5.904091 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272713 7.996029 9.149156 20 C 3.980823 7.627110 9.487871 4.765583 6.028472 21 C 4.697831 8.716327 10.843326 6.088780 7.024703 22 C 6.071533 9.943520 11.643309 6.976335 7.934515 23 C 6.761467 10.213690 11.229753 6.781303 7.979721 24 C 6.292358 9.306082 9.926475 5.622815 7.116212 25 C 4.977434 7.985136 8.984962 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940200 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695384 32 H 7.961160 6.948731 6.857882 4.775331 3.121048 33 H 6.793466 3.460632 4.977426 4.253120 2.136264 34 H 4.123364 4.779632 5.735199 0.975462 3.193159 35 H 2.838203 2.280772 6.221134 3.353831 4.118531 36 H 2.449562 7.230840 10.606883 6.051084 6.828122 37 H 4.422072 8.723770 11.369339 6.589993 7.276438 38 H 6.770049 10.806067 12.691772 7.998585 8.785118 39 H 7.118074 9.748723 9.769039 5.809881 7.443325 40 H 4.919145 7.364788 7.974902 3.631092 5.590394 41 H 6.557861 4.511603 2.590678 2.242621 3.761667 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458656 44 H 4.156931 2.309379 6.129584 3.357636 2.073868 45 H 3.483354 3.833426 6.766256 2.730057 2.039104 46 H 4.209357 4.649952 5.476545 2.608508 5.161664 47 H 3.466509 4.391132 6.573764 3.933045 5.952802 48 H 4.608318 3.474442 4.879195 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401534 0.000000 9 N 9.149612 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902632 0.000000 11 C 2.202393 1.319529 5.646978 11.309427 2.083590 12 C 2.426119 3.598539 3.370293 10.045092 3.464986 13 C 3.299057 4.401202 2.971501 10.015629 4.285086 14 C 4.598568 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915861 3.170397 10.356444 6.767156 16 C 4.683770 6.410880 1.303407 8.889194 5.954827 17 C 5.986429 8.013301 2.305159 7.757095 7.302857 18 C 5.199796 7.333550 1.377326 6.859996 6.501427 19 C 8.212911 10.341304 6.483990 1.162038 9.051966 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496899 8.754499 3.730216 4.829993 7.667257 22 C 7.223553 9.472724 4.874597 3.508028 8.282049 23 C 7.153955 9.352114 5.086559 2.591445 8.114442 24 C 6.333365 8.483490 4.247803 3.510765 7.293842 25 C 5.497796 7.681079 2.867049 4.833027 6.595694 26 C 4.046129 4.374282 4.428894 11.355116 4.672009 27 C 4.424975 4.466746 5.189293 11.529599 4.794659 28 C 5.516539 5.054135 6.538651 12.845463 5.653715 29 C 6.208656 5.531383 7.209827 13.931133 6.336004 30 C 5.945526 5.452613 6.688143 13.797032 6.243175 31 C 4.932885 4.895905 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311787 9.590238 1.081614 33 H 3.231099 2.147082 6.148221 12.258995 3.143907 34 H 3.201828 4.964694 1.937981 8.169619 4.325852 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853715 8.903581 3.348550 7.711436 8.154748 37 H 6.862250 9.081635 4.070839 5.633877 8.060640 38 H 8.054081 10.286624 5.833978 3.487586 9.081646 39 H 6.598434 8.626225 4.888259 3.493139 7.434491 40 H 5.089192 7.160126 2.518055 5.648465 6.162309 41 H 4.207382 4.510712 4.934046 10.724502 4.581883 42 H 7.157954 6.259517 8.283499 14.934050 7.164457 43 H 6.741333 6.134119 7.447121 14.706842 7.016195 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503605 4.182482 2.757607 9.222772 3.736342 46 H 5.620922 6.929863 2.987798 9.629764 6.638845 47 H 6.624319 7.908856 3.466987 10.530739 7.727013 48 H 6.082191 6.931856 4.177761 11.319917 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269154 3.668531 4.344413 19 C 10.347426 8.967276 8.931532 8.917520 9.256028 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356885 6.405038 6.528726 6.143629 6.764495 22 C 9.233416 7.485465 7.595817 7.341335 7.878814 23 C 9.229300 7.676555 7.630753 7.540171 7.927116 24 C 8.337947 6.830256 6.598510 6.595055 6.865481 25 C 7.362422 5.630381 5.342181 5.233175 5.556334 26 C 3.298437 2.513576 1.523527 2.534455 2.996352 27 C 3.698467 3.578584 2.531648 3.620543 3.664089 28 C 4.368068 4.719047 3.806486 4.768241 4.659181 29 C 4.692153 5.078044 4.349579 5.121794 5.098812 30 C 4.377424 4.391278 3.848008 4.420007 4.640088 31 C 3.687257 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617678 7.616827 33 H 1.081243 2.861085 3.568701 4.865854 5.897362 34 H 4.335541 2.645418 1.922151 2.490588 3.086362 35 H 4.918218 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604382 6.557617 6.819654 6.309627 7.042766 38 H 10.074187 8.348336 8.558682 8.273508 8.858487 39 H 8.582925 7.287358 6.940351 7.071510 7.207829 40 H 6.806483 5.139077 4.622449 4.606709 4.783138 41 H 3.970083 3.816286 2.721735 3.860953 3.815911 42 H 5.524754 6.125768 5.433381 6.173122 6.063916 43 H 5.035318 5.072337 4.697070 5.094413 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303252 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920847 9.549411 30 C 5.867105 8.209152 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493039 7.764080 32 H 6.734758 7.891973 7.003002 8.833039 7.088818 33 H 5.726392 7.627605 7.211634 11.268008 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279335 9.776351 6.912614 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511047 8.766983 8.659814 13.627684 9.867904 44 H 3.387557 5.143020 5.010747 9.886219 6.130931 45 H 2.546514 3.913564 3.528524 8.130971 4.476560 46 H 2.764271 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481638 4.391713 9.422110 5.575194 48 H 3.434142 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716760 27 C 8.706952 9.616771 9.374745 8.153609 7.066761 28 C 10.089814 11.000321 10.734777 9.492237 8.429261 29 C 10.846839 11.857044 11.718215 10.530611 9.386345 30 C 10.325537 11.435313 11.459013 10.365931 9.133228 31 C 8.970770 10.103974 10.188217 9.146917 7.882896 32 H 7.861695 8.307913 8.037759 7.274571 6.769196 33 H 9.091105 10.051054 10.100861 9.189849 8.135211 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410344 6.424798 42 H 11.924515 12.923854 12.756462 11.548458 10.425895 43 H 11.052973 12.214992 12.322074 11.275183 10.009883 44 H 7.096864 8.254960 8.566856 7.787652 6.550973 45 H 5.418789 6.521228 6.821032 6.100097 4.907625 46 H 6.437411 7.422767 7.300719 6.143301 4.914371 47 H 6.772028 7.925771 8.079170 7.113914 5.803913 48 H 7.827755 8.929297 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471268 7.242271 7.251106 33 H 3.123106 3.608484 4.018158 4.037132 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338184 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640915 12.026478 12.853658 12.385885 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895922 6.129903 7.470283 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320658 3.653172 4.737594 5.443677 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927909 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956619 4.914232 0.000000 35 H 2.824334 7.117139 4.793908 3.491830 0.000000 36 H 7.844004 8.692570 8.555314 5.240097 5.202169 37 H 9.137868 8.320796 9.275934 5.648721 6.813209 38 H 11.038842 9.063665 10.896928 7.035367 8.940035 39 H 9.445045 7.327800 9.457081 5.023235 8.080635 40 H 7.124030 6.406673 7.537750 2.760470 5.623173 41 H 3.368442 5.282089 4.153965 3.166232 4.518356 42 H 3.389593 8.028333 4.804126 6.929048 6.056313 43 H 2.135144 8.044031 4.123778 6.554277 4.566896 44 H 2.794775 5.150980 2.700691 3.634142 2.571260 45 H 4.099360 4.583054 3.797434 2.546993 3.019470 46 H 4.247886 7.381618 6.215944 2.660786 3.061638 47 H 4.429021 8.571895 6.826820 3.898463 2.516648 48 H 3.068107 7.874330 5.718274 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348763 5.443093 42 H 11.085498 12.244308 13.925662 11.587176 9.496220 43 H 9.711950 11.159194 13.134131 11.549273 9.234250 44 H 6.034585 7.108899 9.064579 8.301789 6.104179 45 H 4.819499 5.519758 7.341637 6.672083 4.591755 46 H 5.809220 6.874062 8.448862 6.369908 4.033735 47 H 5.372339 6.959538 8.856132 7.532489 5.145954 48 H 6.701112 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917825 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151957964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000025 -0.000000998 -0.000000720 2 9 -0.000000022 -0.000000188 -0.000000083 3 9 0.000000901 0.000001364 0.000000556 4 8 0.000000295 0.000000388 0.000000154 5 7 -0.000001199 0.000001032 0.000001417 6 7 -0.000000238 -0.000000293 -0.000000065 7 7 -0.000001205 0.000001387 0.000001928 8 7 0.000000103 -0.000000367 -0.000000383 9 7 -0.000000328 -0.000000190 -0.000000025 10 6 -0.000000712 0.000000684 0.000001170 11 6 -0.000000093 -0.000000677 -0.000000338 12 6 -0.000000537 0.000000196 0.000000373 13 6 0.000000208 0.000000086 0.000000040 14 6 0.000000262 -0.000000207 -0.000000350 15 6 0.000000767 -0.000000068 -0.000000542 16 6 -0.000000008 -0.000000538 -0.000000492 17 6 -0.000000274 -0.000001073 -0.000000709 18 6 -0.000000114 -0.000000598 -0.000000465 19 6 -0.000000036 -0.000000285 0.000000085 20 6 -0.000000135 -0.000000568 -0.000000381 21 6 -0.000000411 -0.000000827 -0.000000412 22 6 -0.000000537 -0.000000718 -0.000000307 23 6 -0.000000254 -0.000000370 -0.000000208 24 6 0.000000085 -0.000000076 -0.000000165 25 6 0.000000040 -0.000000154 -0.000000234 26 6 0.000000231 0.000000393 0.000000139 27 6 0.000000510 0.000000749 0.000000311 28 6 0.000000715 0.000000989 0.000000348 29 6 0.000000599 0.000000835 0.000000313 30 6 0.000000362 0.000000443 0.000000166 31 6 0.000000231 0.000000233 0.000000058 32 1 -0.000000966 0.000000827 0.000001303 33 1 -0.000000627 0.000000423 0.000000678 34 1 0.000000173 0.000000165 0.000000001 35 1 0.000000138 -0.000000378 -0.000000478 36 1 -0.000000366 -0.000001305 -0.000000861 37 1 -0.000000593 -0.000001140 -0.000000552 38 1 -0.000000638 -0.000000973 -0.000000360 39 1 0.000000262 0.000000212 0.000000026 40 1 0.000000308 0.000000047 -0.000000162 41 1 0.000000581 0.000000872 0.000000369 42 1 0.000000743 0.000001037 0.000000378 43 1 0.000000307 0.000000320 0.000000077 44 1 -0.000000588 -0.000000210 0.000000129 45 1 -0.000000559 -0.000000306 0.000000109 46 1 0.000000873 0.000000095 -0.000000479 47 1 0.000000879 -0.000000338 -0.000000832 48 1 0.000000893 0.000000070 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000794 RMS 0.000000102 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= 6.37D-12 DEPred=-2.66D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.23984446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Quartic linear search produced a step of -0.54050. Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 -0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 0.00000 -0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 0.00000 -0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 0.00000 -0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 -0.00000 0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 -0.00000 0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 0.00000 2.24731 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A50 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 0.00000 2.09103 A55 2.10100 0.00000 -0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A58 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0.00000 -0.00000 2.09850 A77 2.12112 0.00000 -0.00000 0.00000 -0.00000 2.12112 A78 2.08212 0.00000 -0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 -0.00000 0.00000 -0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D2 3.11784 -0.00000 -0.00000 0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 -0.00000 0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 -0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 -0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 -0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00001 0.00000 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00001 3.10747 D10 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.158621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803559 2.800268 3 9 0 2.367685 9.393044 -0.053800 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115171 11.191255 5.098502 6 7 0 2.098572 10.919095 5.979708 7 7 0 2.727756 12.578489 4.577372 8 7 0 -0.485001 7.382058 6.489159 9 7 0 3.758848 4.215552 11.981487 10 6 0 3.039446 11.775697 5.626270 11 6 0 1.508605 12.177249 4.271047 12 6 0 -0.112513 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.352999 7.109451 3.452108 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182035 7.279766 8.045877 18 6 0 -0.861747 7.036276 7.768036 19 6 0 2.977920 4.697877 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112217 6.373142 10.060942 22 6 0 0.817156 5.799515 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268008 5.364669 9.017976 25 6 0 1.329346 5.937614 8.174891 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282521 9.740932 0.652591 29 6 0 0.310024 10.521388 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984008 11.826395 6.150790 33 1 0 0.881829 12.566881 3.480840 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212379 8.964077 4.134458 36 1 0 -2.732091 7.071783 8.952309 37 1 0 -1.024525 6.785511 10.479747 38 1 0 0.627219 5.750527 11.978821 39 1 0 3.196433 4.971466 8.617813 40 1 0 1.520088 5.990597 7.108877 41 1 0 1.954791 8.699937 2.408055 42 1 0 0.430104 10.843368 -0.980663 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937597 11.088652 4.821835 45 1 0 -0.264824 10.108360 6.138165 46 1 0 -0.464709 6.500487 3.634451 47 1 0 -2.240779 6.497987 3.633347 48 1 0 -1.355304 7.415910 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904226 5.598980 2.832830 0.000000 6 N 5.897996 5.201972 6.229324 3.087744 1.348211 7 N 7.617663 5.368579 5.632447 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175352 9.030893 10.150120 10 C 7.183262 5.873625 6.196088 4.046334 2.079170 11 C 6.594930 4.059611 5.214798 3.773705 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809501 5.599078 2.948701 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987029 5.904095 18 C 2.541439 6.340809 8.784344 4.085921 5.319630 19 C 8.185959 11.573505 12.272712 7.996029 9.149155 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716328 10.843327 6.088782 7.024707 22 C 6.071533 9.943520 11.643310 6.976337 7.934519 23 C 6.761467 10.213689 11.229752 6.781303 7.979720 24 C 6.292358 9.306080 9.926472 5.622813 7.116207 25 C 4.977434 7.985133 8.984959 4.484012 6.091862 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961162 6.948731 6.857889 4.775334 3.121048 33 H 6.793469 3.460631 4.977419 4.253115 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051085 6.828126 37 H 4.422072 8.723773 11.369341 6.589996 7.276446 38 H 6.770049 10.806069 12.691773 7.998587 8.785124 39 H 7.118074 9.748719 9.769035 5.809877 7.443317 40 H 4.919145 7.364784 7.974898 3.631087 5.590385 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458655 44 H 4.156934 2.309378 6.129584 3.357636 2.073868 45 H 3.483357 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649951 5.476544 2.608508 5.161663 47 H 3.466507 4.391131 6.573762 3.933046 5.952802 48 H 4.608317 3.474441 4.879193 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149610 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202392 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170397 10.356445 6.767157 16 C 4.683770 6.410882 1.303407 8.889195 5.954828 17 C 5.986433 8.013304 2.305159 7.757095 7.302860 18 C 5.199797 7.333552 1.377326 6.859996 6.501428 19 C 8.212909 10.341303 6.483990 1.162038 9.051965 20 C 5.586513 7.825187 2.460863 5.391117 6.800054 21 C 6.496904 8.754503 3.730216 4.829993 7.667261 22 C 7.223557 9.472728 4.874597 3.508029 8.282053 23 C 7.153954 9.352114 5.086559 2.591445 8.114441 24 C 6.333359 8.483485 4.247803 3.510765 7.293837 25 C 5.497790 7.681075 2.867048 4.833027 6.595689 26 C 4.046127 4.374285 4.428893 11.355115 4.672011 27 C 4.424972 4.466751 5.189292 11.529598 4.794662 28 C 5.516537 5.054140 6.538651 12.845462 5.653719 29 C 6.208654 5.531387 7.209826 13.931132 6.336007 30 C 5.945525 5.452616 6.688143 13.797032 6.243177 31 C 4.932884 4.895907 5.361836 12.574545 5.461992 32 H 2.099364 2.149293 6.311788 9.590237 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201826 4.964696 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903584 3.348550 7.711437 8.154752 37 H 6.862260 9.081643 4.070840 5.633877 8.060648 38 H 8.054088 10.286630 5.833979 3.487586 9.081652 39 H 6.598423 8.626216 4.888259 3.493139 7.434482 40 H 5.089181 7.160118 2.518054 5.648465 6.162300 41 H 4.207379 4.510717 4.934045 10.724501 4.581886 42 H 7.157953 6.259521 8.283498 14.934049 7.164459 43 H 6.741332 6.134122 7.447121 14.706842 7.016196 44 H 3.253881 3.964113 4.089457 10.979832 4.115340 45 H 2.503606 4.182481 2.757608 9.222772 3.736342 46 H 5.620920 6.929866 2.987798 9.629765 6.638847 47 H 6.624317 7.908858 3.466988 10.530740 7.727014 48 H 6.082189 6.931858 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671084 18 C 6.654104 4.379653 4.269154 3.668531 4.344412 19 C 10.347424 8.967276 8.931532 8.917521 9.256029 20 C 7.363532 5.360688 5.283152 4.931260 5.474571 21 C 8.356890 6.405042 6.528728 6.143630 6.764494 22 C 9.233419 7.485468 7.595818 7.341336 7.878814 23 C 9.229299 7.676555 7.630752 7.540171 7.927117 24 C 8.337941 6.830253 6.598508 6.595055 6.865482 25 C 7.362416 5.630378 5.342179 5.233174 5.556335 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698462 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719047 3.806485 4.768240 4.659180 29 C 4.692150 5.078043 4.349579 5.121793 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335538 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121791 5.739944 5.873586 4.948500 5.670585 37 H 8.604391 6.557623 6.819657 6.309628 7.042765 38 H 10.074193 8.348340 8.558685 8.273508 8.858486 39 H 8.582915 7.287353 6.940347 7.071509 7.207831 40 H 6.806472 5.139071 4.622445 4.606708 4.783140 41 H 3.970078 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063914 43 H 5.035317 5.072337 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734759 7.891976 7.003003 8.833037 7.088820 33 H 5.726392 7.627609 7.211636 11.268006 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775243 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387558 5.143023 5.010749 9.886219 6.130932 45 H 2.546515 3.913567 3.528525 8.130970 4.476561 46 H 2.764270 4.797621 4.187031 8.566516 5.081473 47 H 2.690367 4.481635 4.391713 9.422112 5.575194 48 H 3.434141 5.704550 5.400856 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080049 9.037085 7.928975 6.716757 27 C 8.706953 9.616772 9.374745 8.153607 7.066759 28 C 10.089815 11.000322 10.734776 9.492235 8.429259 29 C 10.846841 11.857045 11.718215 10.530608 9.386342 30 C 10.325538 11.435314 11.459012 10.365928 9.133226 31 C 8.970771 10.103975 10.188217 9.146915 7.882894 32 H 7.861700 8.307917 8.037759 7.274566 6.769191 33 H 9.091110 10.051058 10.100860 9.189843 8.135205 34 H 5.119825 6.011384 5.855898 4.737733 3.548389 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056709 8.683343 7.410342 6.424796 42 H 11.924516 12.923855 12.756461 11.548455 10.425892 43 H 11.052974 12.214993 12.322073 11.275181 10.009881 44 H 7.096868 8.254963 8.566857 7.787649 6.550970 45 H 5.418794 6.521231 6.821032 6.100094 4.907622 46 H 6.437410 7.422766 7.300720 6.143302 4.914372 47 H 6.772027 7.925770 8.079171 7.113916 5.803916 48 H 7.827754 8.929296 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636812 6.471273 7.242276 7.251109 33 H 3.123101 3.608477 4.018151 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338187 9.148767 10.518078 11.161013 10.515365 38 H 10.058900 10.640916 12.026480 12.853660 12.385887 39 H 8.153803 8.194043 9.479220 10.610473 10.587432 40 H 5.895917 6.129899 7.470279 8.476700 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912013 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692573 8.555319 5.240098 5.202169 37 H 9.137870 8.320804 9.275943 5.648724 6.813210 38 H 11.038843 9.063671 10.896934 7.035369 8.940036 39 H 9.445041 7.327791 9.457071 5.023231 8.080634 40 H 7.124026 6.406665 7.537740 2.760465 5.623172 41 H 3.368442 5.282095 4.153958 3.166231 4.518356 42 H 3.389593 8.028338 4.804120 6.929047 6.056312 43 H 2.135144 8.044033 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247885 7.381622 6.215939 2.660787 3.061638 47 H 4.429020 8.571898 6.826816 3.898463 2.516648 48 H 3.068106 7.874333 5.718268 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814394 10.102525 7.348759 5.443088 42 H 11.085498 12.244311 13.925664 11.587172 9.496216 43 H 9.711950 11.159197 13.134133 11.549269 9.234246 44 H 6.034589 7.108906 9.064584 8.301784 6.104174 45 H 4.819503 5.519765 7.341642 6.672078 4.591749 46 H 5.809218 6.874060 8.448861 6.369910 4.033738 47 H 5.372336 6.959536 8.856131 7.532493 5.145958 48 H 6.701110 8.107868 9.919502 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894153 6.877866 5.989445 4.917824 4.818019 48 H 3.550420 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152653236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000006 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001021 -0.000000771 2 9 -0.000000009 -0.000000165 -0.000000126 3 9 0.000000898 0.000001371 0.000000556 4 8 0.000000212 0.000000358 0.000000132 5 7 -0.000000525 0.000000302 0.000000468 6 7 -0.000000670 0.000000350 0.000000865 7 7 -0.000000940 0.000000674 0.000000965 8 7 0.000000110 -0.000000373 -0.000000338 9 7 -0.000000273 -0.000000174 0.000000011 10 6 -0.000000858 0.000000589 0.000001142 11 6 -0.000000653 0.000000601 0.000000824 12 6 -0.000000425 -0.000000072 0.000000191 13 6 0.000000103 0.000000083 0.000000042 14 6 0.000000281 -0.000000248 -0.000000365 15 6 0.000000746 -0.000000108 -0.000000568 16 6 -0.000000006 -0.000000472 -0.000000499 17 6 -0.000000210 -0.000001015 -0.000000714 18 6 -0.000000103 -0.000000677 -0.000000434 19 6 -0.000000170 -0.000000305 -0.000000006 20 6 -0.000000138 -0.000000552 -0.000000402 21 6 -0.000000399 -0.000000855 -0.000000420 22 6 -0.000000479 -0.000000721 -0.000000315 23 6 -0.000000243 -0.000000334 -0.000000215 24 6 0.000000056 -0.000000072 -0.000000144 25 6 0.000000092 -0.000000169 -0.000000185 26 6 0.000000273 0.000000367 0.000000124 27 6 0.000000515 0.000000756 0.000000295 28 6 0.000000694 0.000000988 0.000000362 29 6 0.000000598 0.000000848 0.000000318 30 6 0.000000368 0.000000453 0.000000140 31 6 0.000000199 0.000000216 0.000000047 32 1 -0.000000928 0.000000789 0.000001275 33 1 -0.000000559 0.000000416 0.000000790 34 1 0.000000154 0.000000172 0.000000036 35 1 0.000000175 -0.000000417 -0.000000443 36 1 -0.000000361 -0.000001304 -0.000000841 37 1 -0.000000605 -0.000001130 -0.000000544 38 1 -0.000000642 -0.000000962 -0.000000370 39 1 0.000000247 0.000000212 0.000000026 40 1 0.000000299 0.000000033 -0.000000160 41 1 0.000000576 0.000000877 0.000000362 42 1 0.000000739 0.000001037 0.000000384 43 1 0.000000308 0.000000321 0.000000072 44 1 -0.000000490 -0.000000213 0.000000158 45 1 -0.000000521 -0.000000257 0.000000123 46 1 0.000000870 0.000000094 -0.000000484 47 1 0.000000877 -0.000000349 -0.000000840 48 1 0.000000890 0.000000062 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.09D-11 DEPred=-3.16D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.99631074D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.128344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973205 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393039 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191254 5.098502 6 7 0 2.098570 10.919096 5.979713 7 7 0 2.727766 12.578479 4.577370 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758851 4.215556 11.981486 10 6 0 3.039448 11.775692 5.626275 11 6 0 1.508614 12.177242 4.271043 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353004 7.109453 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182037 7.279764 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799503 10.912012 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937629 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964306 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984009 11.826390 6.150798 33 1 0 0.881842 12.566872 3.480832 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964081 4.134460 36 1 0 -2.732092 7.071780 8.952309 37 1 0 -1.024537 6.785487 10.479745 38 1 0 0.627209 5.750504 11.978818 39 1 0 3.196446 4.971493 8.617815 40 1 0 1.520100 5.990622 7.108880 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430102 10.843365 -0.980665 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937595 11.088656 4.821833 45 1 0 -0.264825 10.108363 6.138164 46 1 0 -0.464713 6.500490 3.634450 47 1 0 -2.240783 6.497990 3.633350 48 1 0 -1.355311 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431369 3.904228 5.598981 2.832828 0.000000 6 N 5.897996 5.201975 6.229332 3.087747 1.348211 7 N 7.617667 5.368583 5.632444 4.462115 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359409 9 N 9.344969 12.690847 13.175349 9.030892 10.150117 10 C 7.183263 5.873629 6.196093 4.046333 2.079170 11 C 6.594935 4.059615 5.214793 3.773699 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714101 3.809499 5.599078 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904098 18 C 2.541439 6.340811 8.784344 4.085921 5.319630 19 C 8.185960 11.573505 12.272710 7.996028 9.149151 20 C 3.980823 7.627110 9.487869 4.765583 6.028471 21 C 4.697831 8.716333 10.843330 6.088785 7.024716 22 C 6.071532 9.943525 11.643312 6.976340 7.934525 23 C 6.761467 10.213690 11.229750 6.781302 7.979717 24 C 6.292359 9.306076 9.926467 5.622808 7.116195 25 C 4.977434 7.985129 8.984954 4.484006 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961162 6.948735 6.857897 4.775335 3.121048 33 H 6.793476 3.460635 4.977406 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828129 37 H 4.422072 8.723782 11.369348 6.590003 7.276463 38 H 6.770049 10.806076 12.691778 7.998592 8.785136 39 H 7.118074 9.748713 9.769025 5.809868 7.443298 40 H 4.919146 7.364777 7.974888 3.631074 5.590363 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349194 2.553719 4.506499 5.761040 5.458658 44 H 4.156941 2.309378 6.129583 3.357636 2.073869 45 H 3.483360 3.833425 6.766256 2.730058 2.039104 46 H 4.209354 4.649949 5.476541 2.608509 5.161662 47 H 3.466502 4.391131 6.573762 3.933046 5.952802 48 H 4.608314 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149605 11.217066 7.629068 0.000000 10 C 1.320579 1.357135 5.698274 9.902622 0.000000 11 C 2.202393 1.319529 5.646974 11.309419 2.083591 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299058 4.401202 2.971500 10.015628 4.285088 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170399 10.356446 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954827 17 C 5.986432 8.013307 2.305159 7.757096 7.302859 18 C 5.199795 7.333550 1.377326 6.859997 6.501425 19 C 8.212904 10.341294 6.483990 1.162038 9.051956 20 C 5.586510 7.825183 2.460863 5.391118 6.800049 21 C 6.496910 8.754511 3.730217 4.829993 7.667267 22 C 7.223562 9.472732 4.874598 3.508029 8.282057 23 C 7.153949 9.352106 5.086559 2.591445 8.114433 24 C 6.333344 8.483466 4.247802 3.510766 7.293817 25 C 5.497775 7.681056 2.867047 4.833027 6.595670 26 C 4.046132 4.374285 4.428893 11.355114 4.672014 27 C 4.424979 4.466748 5.189292 11.529597 4.794666 28 C 5.516544 5.054139 6.538650 12.845460 5.653724 29 C 6.208661 5.531388 7.209826 13.931131 6.336013 30 C 5.945530 5.452619 6.688143 13.797031 6.243182 31 C 4.932888 4.895910 5.361836 12.574545 5.461996 32 H 2.099364 2.149293 6.311784 9.590225 1.081614 33 H 3.231099 2.147082 6.148217 12.258988 3.143907 34 H 3.201826 4.964690 1.937980 8.169618 4.325850 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903588 3.348550 7.711438 8.154752 37 H 6.862274 9.081661 4.070842 5.633877 8.060664 38 H 8.054098 10.286642 5.833980 3.487586 9.081662 39 H 6.598401 8.626187 4.888257 3.493140 7.434453 40 H 5.089155 7.160088 2.518052 5.648465 6.162270 41 H 4.207386 4.510712 4.934044 10.724499 4.581889 42 H 7.157959 6.259522 8.283498 14.934048 7.164466 43 H 6.741337 6.134126 7.447121 14.706841 7.016202 44 H 3.253880 3.964115 4.089458 10.979833 4.115340 45 H 2.503603 4.182481 2.757608 9.222773 3.736340 46 H 5.620922 6.929861 2.987801 9.629768 6.638846 47 H 6.624319 7.908856 3.466988 10.530741 7.727014 48 H 6.082193 6.931857 4.177763 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519973 1.503001 2.479399 17 C 7.201081 4.781601 4.814266 3.912139 4.671083 18 C 6.654104 4.379655 4.269155 3.668532 4.344413 19 C 10.347418 8.967276 8.931531 8.917521 9.256030 20 C 7.363530 5.360690 5.283152 4.931260 5.474572 21 C 8.356899 6.405051 6.528733 6.143632 6.764493 22 C 9.233425 7.485475 7.595822 7.341337 7.878813 23 C 9.229294 7.676556 7.630752 7.540171 7.927118 24 C 8.337926 6.830246 6.598503 6.595054 6.865485 25 C 7.362401 5.630371 5.342174 5.233173 5.556338 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698457 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719047 3.806486 4.768240 4.659179 29 C 4.692148 5.078043 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568694 4.865850 5.897353 34 H 4.335533 2.645418 1.922151 2.490588 3.086364 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121797 5.739948 5.873588 4.948500 5.670583 37 H 8.604409 6.557639 6.819666 6.309631 7.042763 38 H 10.074206 8.348352 8.558690 8.273510 8.858485 39 H 8.582891 7.287341 6.940339 7.071507 7.207835 40 H 6.806447 5.139056 4.622434 4.606706 4.783146 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173121 6.063913 43 H 5.035319 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484649 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549411 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734757 7.891974 7.002999 8.833026 7.088813 33 H 5.726393 7.627614 7.211637 11.268001 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511047 8.766986 8.659815 13.627682 9.867904 44 H 3.387561 5.143029 5.010752 9.886221 6.130935 45 H 2.546516 3.913571 3.528528 8.130972 4.476563 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481632 4.391711 9.422112 5.575193 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037085 7.928970 6.716752 27 C 8.706957 9.616775 9.374743 8.153601 7.066753 28 C 10.089819 11.000325 10.734775 9.492229 8.429254 29 C 10.846845 11.857048 11.718214 10.530603 9.386337 30 C 10.325542 11.435318 11.459012 10.365924 9.133222 31 C 8.970776 10.103979 10.188216 9.146911 7.882890 32 H 7.861704 8.307919 8.037749 7.274544 6.769171 33 H 9.091119 10.051065 10.100856 9.189829 8.135191 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056711 8.683341 7.410336 6.424789 42 H 11.924520 12.923858 12.756460 11.548450 10.425887 43 H 11.052979 12.214997 12.322073 11.275177 10.009877 44 H 7.096878 8.254971 8.566858 7.787644 6.550965 45 H 5.418804 6.521240 6.821034 6.100088 4.907615 46 H 6.437411 7.422767 7.300722 6.143307 4.914377 47 H 6.772022 7.925766 8.079171 7.113920 5.803920 48 H 7.827754 8.929297 8.928944 7.816097 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471281 7.242284 7.251116 33 H 3.123094 3.608466 4.018139 4.037118 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338196 9.148774 10.518085 11.161020 10.515374 38 H 10.058906 10.640922 12.026485 12.853666 12.385893 39 H 8.153794 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129888 7.470269 8.476691 8.315515 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956619 4.914222 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844007 8.692571 8.555327 5.240098 5.202169 37 H 9.137879 8.320819 9.275962 5.648731 6.813213 38 H 11.038850 9.063681 10.896947 7.035373 8.940038 39 H 9.445034 7.327758 9.457048 5.023223 8.080632 40 H 7.124017 6.406634 7.537716 2.760452 5.623169 41 H 3.368442 5.282100 4.153946 3.166231 4.518356 42 H 3.389593 8.028346 4.804112 6.929047 6.056313 43 H 2.135144 8.044040 4.123775 6.554277 4.566895 44 H 2.794774 5.150979 2.700696 3.634143 2.571260 45 H 4.099359 4.583052 3.797437 2.546994 3.019467 46 H 4.247883 7.381622 6.215931 2.660788 3.061638 47 H 4.429020 8.571898 6.826814 3.898464 2.516649 48 H 3.068105 7.874337 5.718263 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458999 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102529 7.348749 5.443077 42 H 11.085499 12.244318 13.925669 11.587163 9.496207 43 H 9.711952 11.159206 13.134139 11.549262 9.234239 44 H 6.034595 7.108923 9.064596 8.301774 6.104162 45 H 4.819508 5.519782 7.341654 6.672068 4.591735 46 H 5.809217 6.874059 8.448861 6.369917 4.033747 47 H 5.372332 6.959528 8.856125 7.532499 5.145967 48 H 6.701108 8.107867 9.919502 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396054 47 H 4.894153 6.877866 5.989446 4.917825 4.818019 48 H 3.550422 5.136695 4.551161 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152914403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2864 881. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000181 -0.000000998 -0.000000725 2 9 -0.000000047 -0.000000161 -0.000000107 3 9 0.000000920 0.000001364 0.000000542 4 8 0.000000270 0.000000308 0.000000134 5 7 -0.000000784 0.000000189 0.000000711 6 7 -0.000000670 0.000000358 0.000000597 7 7 -0.000000672 0.000000789 0.000001375 8 7 0.000000029 -0.000000361 -0.000000372 9 7 -0.000000256 -0.000000184 0.000000022 10 6 -0.000000794 0.000000739 0.000000909 11 6 -0.000000578 0.000000302 0.000000811 12 6 -0.000000361 -0.000000064 0.000000204 13 6 0.000000063 0.000000158 0.000000025 14 6 0.000000269 -0.000000243 -0.000000390 15 6 0.000000767 -0.000000095 -0.000000552 16 6 0.000000221 -0.000000548 -0.000000413 17 6 -0.000000232 -0.000001026 -0.000000706 18 6 -0.000000114 -0.000000635 -0.000000528 19 6 -0.000000296 -0.000000226 -0.000000115 20 6 -0.000000144 -0.000000567 -0.000000304 21 6 -0.000000421 -0.000000811 -0.000000481 22 6 -0.000000385 -0.000000758 -0.000000343 23 6 -0.000000183 -0.000000381 -0.000000107 24 6 0.000000057 -0.000000094 -0.000000080 25 6 0.000000071 -0.000000182 -0.000000227 26 6 0.000000283 0.000000354 0.000000121 27 6 0.000000529 0.000000755 0.000000285 28 6 0.000000639 0.000001005 0.000000415 29 6 0.000000628 0.000000834 0.000000300 30 6 0.000000381 0.000000446 0.000000130 31 6 0.000000222 0.000000236 0.000000040 32 1 -0.000001004 0.000000790 0.000001239 33 1 -0.000000661 0.000000487 0.000000675 34 1 0.000000155 0.000000160 0.000000052 35 1 0.000000137 -0.000000411 -0.000000458 36 1 -0.000000329 -0.000001304 -0.000000865 37 1 -0.000000568 -0.000001117 -0.000000558 38 1 -0.000000633 -0.000000942 -0.000000376 39 1 0.000000226 0.000000200 0.000000026 40 1 0.000000275 0.000000030 -0.000000150 41 1 0.000000578 0.000000882 0.000000353 42 1 0.000000735 0.000001035 0.000000388 43 1 0.000000296 0.000000324 0.000000075 44 1 -0.000000527 -0.000000199 0.000000124 45 1 -0.000000546 -0.000000252 0.000000143 46 1 0.000000872 0.000000090 -0.000000481 47 1 0.000000865 -0.000000345 -0.000000839 48 1 0.000000898 0.000000070 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000031 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.55D-11 DEPred=-2.13D-12 R= 2.61D+01 Trust test= 2.61D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.39764125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 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-0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.437166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367686 9.393046 -0.053800 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115170 11.191254 5.098503 6 7 0 2.098571 10.919093 5.979709 7 7 0 2.727756 12.578488 4.577375 8 7 0 -0.485002 7.382056 6.489158 9 7 0 3.758849 4.215554 11.981487 10 6 0 3.039445 11.775695 5.626273 11 6 0 1.508605 12.177248 4.271049 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977921 4.697878 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817158 5.799520 10.912014 23 6 0 2.015259 5.289621 10.393450 24 6 0 2.268006 5.364666 9.017975 25 6 0 1.329345 5.937611 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305666 1.964306 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826392 6.150794 33 1 0 0.881830 12.566881 3.480843 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732090 7.071784 8.952309 37 1 0 -1.024522 6.785518 10.479747 38 1 0 0.627223 5.750535 11.978821 39 1 0 3.196431 4.971461 8.617812 40 1 0 1.520086 5.990591 7.108875 41 1 0 1.954791 8.699938 2.408055 42 1 0 0.430104 10.843370 -0.980663 43 1 0 -1.602562 11.481863 0.373420 44 1 0 -0.937598 11.088652 4.821834 45 1 0 -0.264827 10.108359 6.138165 46 1 0 -0.464709 6.500487 3.634450 47 1 0 -2.240779 6.497986 3.633346 48 1 0 -1.355305 7.415910 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904227 5.598980 2.832830 0.000000 6 N 5.897993 5.201973 6.229323 3.087743 1.348211 7 N 7.617662 5.368581 5.632448 4.462121 2.190075 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344968 12.690846 13.175351 9.030893 10.150118 10 C 7.183260 5.873626 6.196088 4.046333 2.079170 11 C 6.594929 4.059613 5.214798 3.773705 1.345978 12 C 4.082272 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987028 5.904092 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573504 12.272712 7.996028 9.149152 20 C 3.980823 7.627108 9.487870 4.765583 6.028470 21 C 4.697831 8.716326 10.843325 6.088780 7.024702 22 C 6.071533 9.943519 11.643309 6.976335 7.934514 23 C 6.761467 10.213688 11.229752 6.781303 7.979717 24 C 6.292358 9.306080 9.926473 5.622814 7.116208 25 C 4.977434 7.985134 8.984960 4.484013 6.091863 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695384 32 H 7.961160 6.948732 6.857889 4.775334 3.121048 33 H 6.793469 3.460634 4.977419 4.253115 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051085 6.828123 37 H 4.422072 8.723770 11.369339 6.589993 7.276439 38 H 6.770049 10.806066 12.691772 7.998585 8.785118 39 H 7.118074 9.748720 9.769037 5.809879 7.443319 40 H 4.919145 7.364786 7.974901 3.631089 5.590388 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458656 44 H 4.156934 2.309377 6.129582 3.357636 2.073868 45 H 3.483354 3.833424 6.766256 2.730058 2.039105 46 H 4.209357 4.649951 5.476544 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933046 5.952801 48 H 4.608317 3.474440 4.879195 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401533 0.000000 9 N 9.149606 11.217071 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902626 0.000000 11 C 2.202392 1.319530 5.646976 11.309422 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356445 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986429 8.013302 2.305159 7.757095 7.302856 18 C 5.199794 7.333549 1.377326 6.859996 6.501425 19 C 8.212905 10.341299 6.483990 1.162038 9.051960 20 C 5.586509 7.825184 2.460863 5.391117 6.800050 21 C 6.496897 8.754497 3.730216 4.829993 7.667254 22 C 7.223551 9.472721 4.874597 3.508029 8.282046 23 C 7.153950 9.352110 5.086559 2.591445 8.114437 24 C 6.333358 8.483485 4.247803 3.510765 7.293836 25 C 5.497790 7.681075 2.867048 4.833027 6.595689 26 C 4.046127 4.374286 4.428893 11.355115 4.672011 27 C 4.424972 4.466751 5.189292 11.529598 4.794662 28 C 5.516536 5.054141 6.538651 12.845462 5.653719 29 C 6.208655 5.531388 7.209826 13.931132 6.336008 30 C 5.945525 5.452618 6.688143 13.797031 6.243178 31 C 4.932884 4.895909 5.361836 12.574544 5.461993 32 H 2.099364 2.149293 6.311786 9.590231 1.081614 33 H 3.231099 2.147082 6.148219 12.258991 3.143907 34 H 3.201824 4.964695 1.937981 8.169618 4.325851 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853716 8.903581 3.348550 7.711437 8.154748 37 H 6.862251 9.081634 4.070840 5.633878 8.060639 38 H 8.054080 10.286622 5.833978 3.487586 9.081643 39 H 6.598425 8.626218 4.888259 3.493139 7.434484 40 H 5.089184 7.160122 2.518054 5.648465 6.162303 41 H 4.207378 4.510717 4.934045 10.724501 4.581886 42 H 7.157953 6.259523 8.283498 14.934049 7.164460 43 H 6.741333 6.134124 7.447121 14.706841 7.016198 44 H 3.253882 3.964113 4.089458 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736342 46 H 5.620918 6.929865 2.987798 9.629766 6.638846 47 H 6.624316 7.908858 3.466987 10.530740 7.727014 48 H 6.082189 6.931859 4.177761 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814264 3.912139 4.671085 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347421 8.967275 8.931531 8.917520 9.256029 20 C 7.363529 5.360687 5.283152 4.931260 5.474572 21 C 8.356885 6.405039 6.528726 6.143630 6.764495 22 C 9.233414 7.485465 7.595817 7.341335 7.878814 23 C 9.229296 7.676554 7.630752 7.540171 7.927117 24 C 8.337941 6.830254 6.598508 6.595055 6.865482 25 C 7.362417 5.630380 5.342180 5.233174 5.556335 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768241 4.659180 29 C 4.692151 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568699 4.865853 5.897359 34 H 4.335537 2.645418 1.922152 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604383 6.557619 6.819654 6.309627 7.042766 38 H 10.074186 8.348337 8.558682 8.273508 8.858487 39 H 8.582917 7.287355 6.940349 7.071510 7.207830 40 H 6.806476 5.139074 4.622447 4.606709 4.783139 41 H 3.970077 3.816286 2.721735 3.860952 3.815911 42 H 5.524751 6.125767 5.433381 6.173121 6.063915 43 H 5.035318 5.072336 4.697070 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734758 7.891972 7.003000 8.833032 7.088815 33 H 5.726392 7.627607 7.211634 11.268004 8.068059 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766983 8.659814 13.627682 9.867903 44 H 3.387559 5.143023 5.010749 9.886219 6.130932 45 H 2.546514 3.913565 3.528524 8.130970 4.476560 46 H 2.764271 4.797622 4.187032 8.566517 5.081474 47 H 2.690367 4.481636 4.391713 9.422112 5.575194 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037085 7.928976 6.716758 27 C 8.706952 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000321 10.734776 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325536 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188216 9.146915 7.882895 32 H 7.861691 8.307908 8.037753 7.274564 6.769191 33 H 9.091105 10.051053 10.100857 9.189843 8.135206 34 H 5.119823 6.011382 5.855897 4.737733 3.548390 35 H 6.800502 8.070179 8.399377 7.541773 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425893 43 H 11.052972 12.214992 12.322073 11.275181 10.009882 44 H 7.096866 8.254961 8.566856 7.787651 6.550972 45 H 5.418791 6.521229 6.821032 6.100096 4.907624 46 H 6.437412 7.422768 7.300720 6.143302 4.914372 47 H 6.772028 7.925771 8.079172 7.113915 5.803915 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242277 7.251111 33 H 3.123102 3.608477 4.018151 4.037126 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148765 10.518075 11.161010 10.515363 38 H 10.058898 10.640914 12.026478 12.853658 12.385885 39 H 8.153804 8.194045 9.479222 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320657 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663566 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956619 4.914228 0.000000 35 H 2.824333 7.117139 4.793907 3.491831 0.000000 36 H 7.844005 8.692568 8.555317 5.240098 5.202169 37 H 9.137868 8.320794 9.275936 5.648722 6.813209 38 H 11.038841 9.063661 10.896928 7.035367 8.940035 39 H 9.445043 7.327792 9.457074 5.023232 8.080635 40 H 7.124028 6.406668 7.537744 2.760468 5.623172 41 H 3.368442 5.282094 4.153958 3.166232 4.518356 42 H 3.389593 8.028339 4.804121 6.929047 6.056312 43 H 2.135144 8.044035 4.123777 6.554277 4.566895 44 H 2.794774 5.150980 2.700692 3.634143 2.571260 45 H 4.099359 4.583054 3.797435 2.546995 3.019468 46 H 4.247885 7.381620 6.215939 2.660787 3.061638 47 H 4.429021 8.571897 6.826817 3.898464 2.516648 48 H 3.068106 7.874333 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348761 5.443091 42 H 11.085498 12.244308 13.925662 11.587174 9.496218 43 H 9.711949 11.159194 13.134131 11.549270 9.234248 44 H 6.034588 7.108902 9.064581 8.301787 6.104178 45 H 4.819501 5.519759 7.341638 6.672082 4.591754 46 H 5.809220 6.874062 8.448863 6.369910 4.033737 47 H 5.372337 6.959537 8.856132 7.532491 5.145956 48 H 6.701111 8.107868 9.919503 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917825 4.818018 48 H 3.550421 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153465630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3514 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2866 33. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000129 -0.000001013 -0.000000732 2 9 -0.000000052 -0.000000142 -0.000000111 3 9 0.000000845 0.000001386 0.000000594 4 8 0.000000205 0.000000392 0.000000108 5 7 -0.000000543 0.000000107 0.000000475 6 7 -0.000000687 0.000000334 0.000000970 7 7 -0.000000853 0.000000426 0.000001112 8 7 0.000000179 -0.000000442 -0.000000141 9 7 -0.000000219 -0.000000208 0.000000063 10 6 -0.000000891 0.000000830 0.000000921 11 6 -0.000000573 0.000000841 0.000000827 12 6 -0.000000392 -0.000000033 0.000000203 13 6 0.000000181 -0.000000021 0.000000084 14 6 0.000000290 -0.000000265 -0.000000418 15 6 0.000000744 -0.000000099 -0.000000589 16 6 -0.000000038 -0.000000430 -0.000000507 17 6 -0.000000094 -0.000001059 -0.000000707 18 6 -0.000000147 -0.000000647 -0.000000496 19 6 -0.000000256 -0.000000251 -0.000000086 20 6 -0.000000171 -0.000000546 -0.000000387 21 6 -0.000000393 -0.000000834 -0.000000478 22 6 -0.000000561 -0.000000687 -0.000000314 23 6 -0.000000163 -0.000000379 -0.000000179 24 6 0.000000077 -0.000000071 -0.000000171 25 6 0.000000027 -0.000000149 -0.000000171 26 6 0.000000266 0.000000368 0.000000153 27 6 0.000000584 0.000000741 0.000000232 28 6 0.000000740 0.000000973 0.000000316 29 6 0.000000591 0.000000844 0.000000349 30 6 0.000000387 0.000000461 0.000000093 31 6 0.000000163 0.000000243 -0.000000007 32 1 -0.000000991 0.000000754 0.000001270 33 1 -0.000000616 0.000000427 0.000000747 34 1 0.000000118 0.000000173 0.000000041 35 1 0.000000151 -0.000000398 -0.000000447 36 1 -0.000000355 -0.000001294 -0.000000896 37 1 -0.000000580 -0.000001157 -0.000000543 38 1 -0.000000648 -0.000000974 -0.000000363 39 1 0.000000256 0.000000218 0.000000021 40 1 0.000000319 0.000000033 -0.000000149 41 1 0.000000571 0.000000872 0.000000377 42 1 0.000000734 0.000001035 0.000000392 43 1 0.000000309 0.000000319 0.000000075 44 1 -0.000000511 -0.000000207 0.000000157 45 1 -0.000000518 -0.000000274 0.000000150 46 1 0.000000890 0.000000085 -0.000000466 47 1 0.000000865 -0.000000352 -0.000000836 48 1 0.000000890 0.000000070 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000039 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.55D-11 DEPred=-3.44D-12 R= 4.50D+00 Trust test= 4.50D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.50636228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 -0.00001 -0.00001 -1.58241 D15 2.55480 -0.00000 0.00000 -0.00001 -0.00001 2.55479 D16 0.51289 -0.00000 0.00000 -0.00001 -0.00001 0.51288 D17 1.51314 -0.00000 0.00000 -0.00001 -0.00001 1.51313 D18 -0.63284 -0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 -0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 0.00000 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-0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.302451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973204 6.686266 2 9 0 -2.017048 10.803562 2.800267 3 9 0 2.367680 9.393037 -0.053803 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115175 11.191253 5.098502 6 7 0 2.098570 10.919096 5.979716 7 7 0 2.727770 12.578475 4.577370 8 7 0 -0.485002 7.382062 6.489161 9 7 0 3.758852 4.215558 11.981486 10 6 0 3.039450 11.775690 5.626276 11 6 0 1.508618 12.177240 4.271043 12 6 0 -0.112512 10.433357 5.107232 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349256 8.335519 4.372093 15 6 0 -1.353005 7.109455 3.452109 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182037 7.279764 8.045877 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977924 4.697882 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112226 6.373123 10.060940 22 6 0 0.817148 5.799498 10.912011 23 6 0 2.015261 5.289623 10.393450 24 6 0 2.268018 5.364692 9.017978 25 6 0 1.329356 5.937636 8.174894 26 6 0 0.057228 9.651101 2.724517 27 6 0 1.174571 9.305662 1.964305 28 6 0 1.282518 9.740928 0.652589 29 6 0 0.310021 10.521384 0.047563 30 6 0 -0.809293 10.873659 0.794001 31 6 0 -0.914876 10.437471 2.104075 32 1 0 3.984010 11.826386 6.150801 33 1 0 0.881848 12.566870 3.480830 34 1 0 0.929521 8.011451 5.323503 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732093 7.071779 8.952308 37 1 0 -1.024542 6.785475 10.479743 38 1 0 0.627204 5.750494 11.978816 39 1 0 3.196452 4.971506 8.617817 40 1 0 1.520105 5.990634 7.108882 41 1 0 1.954787 8.699933 2.408054 42 1 0 0.430101 10.843363 -0.980666 43 1 0 -1.602562 11.481862 0.373418 44 1 0 -0.937594 11.088657 4.821833 45 1 0 -0.264825 10.108364 6.138164 46 1 0 -0.464714 6.500491 3.634449 47 1 0 -2.240785 6.497991 3.633351 48 1 0 -1.355314 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787497 0.000000 5 N 5.431370 3.904230 5.598982 2.832828 0.000000 6 N 5.897996 5.201976 6.229336 3.087748 1.348211 7 N 7.617669 5.368585 5.632445 4.462113 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359408 9 N 9.344969 12.690848 13.175349 9.030892 10.150115 10 C 7.183264 5.873631 6.196096 4.046332 2.079170 11 C 6.594937 4.059617 5.214793 3.773697 1.345978 12 C 4.082279 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714100 3.809499 5.599077 2.948703 5.046147 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904098 18 C 2.541439 6.340812 8.784344 4.085921 5.319630 19 C 8.185960 11.573506 12.272710 7.996028 9.149150 20 C 3.980823 7.627111 9.487869 4.765583 6.028470 21 C 4.697830 8.716336 10.843331 6.088788 7.024719 22 C 6.071532 9.943527 11.643314 6.976341 7.934528 23 C 6.761467 10.213690 11.229750 6.781302 7.979716 24 C 6.292359 9.306075 9.926465 5.622806 7.116190 25 C 4.977434 7.985128 8.984952 4.484003 6.091843 26 C 5.256066 2.374137 3.622685 2.353699 3.021113 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679486 29 C 7.827605 3.615557 2.348916 4.940199 5.158389 30 C 6.911249 2.342795 3.606130 4.791650 4.725798 31 C 5.591028 1.354064 4.064782 3.681010 3.695387 32 H 7.961161 6.948737 6.857902 4.775334 3.121048 33 H 6.793480 3.460638 4.977403 4.253105 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193155 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230845 10.606883 6.051086 6.828130 37 H 4.422072 8.723787 11.369351 6.590007 7.276471 38 H 6.770048 10.806079 12.691781 7.998595 8.785141 39 H 7.118075 9.748710 9.769022 5.809865 7.443289 40 H 4.919147 7.364774 7.974884 3.631069 5.590352 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127531 43 H 7.349195 2.553719 4.506499 5.761040 5.458660 44 H 4.156943 2.309378 6.129583 3.357636 2.073869 45 H 3.483361 3.833425 6.766256 2.730058 2.039104 46 H 4.209353 4.649949 5.476539 2.608509 5.161662 47 H 3.466501 4.391131 6.573762 3.933046 5.952801 48 H 4.608313 3.474438 4.879194 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401528 0.000000 9 N 9.149602 11.217061 7.629068 0.000000 10 C 1.320579 1.357134 5.698271 9.902617 0.000000 11 C 2.202393 1.319529 5.646973 11.309416 2.083590 12 C 2.426118 3.598539 3.370293 10.045091 3.464986 13 C 3.299058 4.401201 2.971500 10.015628 4.285088 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170399 10.356447 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954825 17 C 5.986431 8.013307 2.305159 7.757096 7.302859 18 C 5.199793 7.333549 1.377326 6.859997 6.501423 19 C 8.212901 10.341290 6.483990 1.162038 9.051951 20 C 5.586508 7.825181 2.460862 5.391118 6.800046 21 C 6.496913 8.754514 3.730217 4.829993 7.667270 22 C 7.223563 9.472734 4.874598 3.508029 8.282058 23 C 7.153947 9.352102 5.086559 2.591445 8.114429 24 C 6.333337 8.483456 4.247801 3.510766 7.293808 25 C 5.497767 7.681047 2.867046 4.833027 6.595661 26 C 4.046134 4.374285 4.428893 11.355115 4.672015 27 C 4.424982 4.466748 5.189292 11.529597 4.794668 28 C 5.516548 5.054140 6.538650 12.845460 5.653727 29 C 6.208664 5.531390 7.209826 13.931131 6.336016 30 C 5.945533 5.452622 6.688143 13.797031 6.243185 31 C 4.932890 4.895912 5.361837 12.574545 5.461998 32 H 2.099364 2.149293 6.311780 9.590219 1.081614 33 H 3.231099 2.147082 6.148216 12.258985 3.143907 34 H 3.201826 4.964688 1.937980 8.169618 4.325849 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853718 8.903588 3.348550 7.711438 8.154751 37 H 6.862281 9.081669 4.070843 5.633877 8.060671 38 H 8.054103 10.286647 5.833980 3.487586 9.081667 39 H 6.598390 8.626172 4.888257 3.493140 7.434439 40 H 5.089143 7.160074 2.518051 5.648465 6.162256 41 H 4.207389 4.510711 4.934044 10.724499 4.581891 42 H 7.157963 6.259525 8.283498 14.934048 7.164469 43 H 6.741339 6.134130 7.447121 14.706842 7.016205 44 H 3.253880 3.964116 4.089459 10.979833 4.115340 45 H 2.503603 4.182481 2.757607 9.222774 3.736340 46 H 5.620922 6.929859 2.987802 9.629769 6.638845 47 H 6.624318 7.908855 3.466988 10.530741 7.727013 48 H 6.082195 6.931857 4.177764 11.319922 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519974 1.503001 2.479399 17 C 7.201082 4.781602 4.814267 3.912139 4.671082 18 C 6.654104 4.379656 4.269155 3.668532 4.344413 19 C 10.347416 8.967276 8.931531 8.917521 9.256031 20 C 7.363529 5.360690 5.283153 4.931261 5.474573 21 C 8.356903 6.405054 6.528735 6.143632 6.764493 22 C 9.233428 7.485478 7.595824 7.341337 7.878813 23 C 9.229292 7.676556 7.630752 7.540172 7.927119 24 C 8.337919 6.830243 6.598501 6.595053 6.865487 25 C 7.362394 5.630367 5.342172 5.233172 5.556340 26 C 3.298431 2.513576 1.523527 2.534455 2.996350 27 C 3.698457 3.578585 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768240 4.659178 29 C 4.692150 5.078044 4.349579 5.121793 5.098809 30 C 4.377425 4.391278 3.848008 4.420006 4.640085 31 C 3.687257 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616831 33 H 1.081244 2.861085 3.568693 4.865850 5.897353 34 H 4.335531 2.645418 1.922151 2.490587 3.086364 35 H 4.918217 2.741258 2.168082 1.093867 2.154942 36 H 8.121798 5.739950 5.873588 4.948499 5.670582 37 H 8.604417 6.557646 6.819670 6.309633 7.042762 38 H 10.074211 8.348356 8.558693 8.273511 8.858484 39 H 8.582880 7.287336 6.940336 7.071507 7.207837 40 H 6.806435 5.139049 4.622430 4.606705 4.783149 41 H 3.970070 3.816286 2.721735 3.860952 3.815909 42 H 5.524750 6.125768 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094413 5.353369 44 H 2.733557 1.091619 2.187425 2.819840 4.228802 45 H 3.303255 1.091623 2.176917 2.727265 4.170430 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156200 3.761360 2.484648 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551300 12.920845 9.549411 30 C 5.867106 8.209154 7.960240 12.736002 9.093682 31 C 4.524969 6.847030 6.606921 11.493038 7.764081 32 H 6.734755 7.891972 7.002996 8.833020 7.088809 33 H 5.726393 7.627617 7.211637 11.267999 8.068060 34 H 2.449423 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049925 9.628218 13.939478 10.620298 43 H 6.511048 8.766986 8.659816 13.627683 9.867905 44 H 3.387562 5.143031 5.010754 9.886221 6.130935 45 H 2.546515 3.913573 3.528529 8.130972 4.476564 46 H 2.764271 4.797620 4.187033 8.566520 5.081476 47 H 2.690366 4.481630 4.391711 9.422112 5.575193 48 H 3.434141 5.704548 5.400857 10.235455 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037085 7.928969 6.716750 27 C 8.706959 9.616777 9.374744 8.153599 7.066751 28 C 10.089821 11.000326 10.734775 9.492227 8.429252 29 C 10.846847 11.857050 11.718214 10.530602 9.386336 30 C 10.325545 11.435320 11.459012 10.365922 9.133220 31 C 8.970778 10.103981 10.188217 9.146909 7.882888 32 H 7.861706 8.307919 8.037743 7.274532 6.769160 33 H 9.091123 10.051068 10.100854 9.189822 8.135185 34 H 5.119830 6.011388 5.855897 4.737726 3.548380 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056712 8.683341 7.410334 6.424787 42 H 11.924522 12.923860 12.756460 11.548448 10.425886 43 H 11.052981 12.214999 12.322074 11.275175 10.009875 44 H 7.096882 8.254974 8.566859 7.787642 6.550962 45 H 5.418808 6.521243 6.821034 6.100085 4.907611 46 H 6.437410 7.422767 7.300723 6.143309 4.914380 47 H 6.772020 7.925765 8.079172 7.113922 5.803922 48 H 7.827754 8.929297 8.928945 7.816099 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647202 5.636820 6.471285 7.242287 7.251119 33 H 3.123093 3.608463 4.018138 4.037117 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338200 9.148778 10.518088 11.161024 10.515378 38 H 10.058909 10.640924 12.026488 12.853669 12.385896 39 H 8.153791 8.194031 9.479208 10.610461 10.587421 40 H 5.895904 6.129884 7.470265 8.476687 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711463 6.131594 5.426066 46 H 3.320654 3.653167 4.737588 5.443671 5.226038 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956617 4.914220 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844008 8.692570 8.555329 5.240098 5.202169 37 H 9.137884 8.320825 9.275971 5.648734 6.813215 38 H 11.038853 9.063684 10.896953 7.035376 8.940039 39 H 9.445031 7.327742 9.457038 5.023220 8.080631 40 H 7.124014 6.406618 7.537706 2.760447 5.623168 41 H 3.368442 5.282102 4.153943 3.166231 4.518356 42 H 3.389593 8.028351 4.804112 6.929047 6.056313 43 H 2.135144 8.044043 4.123778 6.554277 4.566896 44 H 2.794775 5.150979 2.700698 3.634143 2.571260 45 H 4.099360 4.583051 3.797438 2.546994 3.019466 46 H 4.247882 7.381621 6.215929 2.660788 3.061638 47 H 4.429020 8.571897 6.826814 3.898463 2.516650 48 H 3.068104 7.874337 5.718263 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814404 10.102532 7.348745 5.443072 42 H 11.085499 12.244322 13.925672 11.587160 9.496203 43 H 9.711953 11.159210 13.134143 11.549259 9.234236 44 H 6.034597 7.108930 9.064601 8.301769 6.104156 45 H 4.819509 5.519789 7.341659 6.672063 4.591728 46 H 5.809217 6.874058 8.448860 6.369920 4.033750 47 H 5.372330 6.959525 8.856122 7.532503 5.145971 48 H 6.701107 8.107866 9.919502 8.081783 5.695871 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563340 7.190333 6.075223 1.773788 0.000000 46 H 3.492217 6.400041 6.061607 4.762853 4.396054 47 H 4.894152 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136694 4.551160 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152547200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000097 -0.000001003 -0.000000793 2 9 0.000000034 -0.000000190 -0.000000132 3 9 0.000001002 0.000001343 0.000000484 4 8 0.000000240 0.000000285 0.000000173 5 7 -0.000000628 0.000000545 0.000000660 6 7 -0.000000663 0.000000296 0.000000514 7 7 -0.000000869 0.000001068 0.000001172 8 7 -0.000000095 -0.000000248 -0.000000618 9 7 -0.000000338 -0.000000136 -0.000000054 10 6 -0.000000753 0.000000441 0.000001205 11 6 -0.000000786 0.000000036 0.000000694 12 6 -0.000000424 -0.000000103 0.000000228 13 6 -0.000000030 0.000000294 -0.000000058 14 6 0.000000241 -0.000000208 -0.000000321 15 6 0.000000774 -0.000000106 -0.000000537 16 6 0.000000276 -0.000000584 -0.000000449 17 6 -0.000000387 -0.000000984 -0.000000699 18 6 -0.000000034 -0.000000673 -0.000000472 19 6 -0.000000140 -0.000000318 0.000000031 20 6 -0.000000103 -0.000000578 -0.000000341 21 6 -0.000000417 -0.000000837 -0.000000378 22 6 -0.000000300 -0.000000798 -0.000000332 23 6 -0.000000295 -0.000000319 -0.000000166 24 6 0.000000032 -0.000000090 -0.000000064 25 6 0.000000160 -0.000000223 -0.000000241 26 6 0.000000280 0.000000363 0.000000082 27 6 0.000000432 0.000000779 0.000000369 28 6 0.000000574 0.000001016 0.000000483 29 6 0.000000632 0.000000848 0.000000260 30 6 0.000000357 0.000000432 0.000000191 31 6 0.000000274 0.000000177 0.000000128 32 1 -0.000000886 0.000000829 0.000001281 33 1 -0.000000547 0.000000446 0.000000783 34 1 0.000000214 0.000000150 0.000000048 35 1 0.000000180 -0.000000453 -0.000000443 36 1 -0.000000357 -0.000001327 -0.000000778 37 1 -0.000000619 -0.000001082 -0.000000547 38 1 -0.000000630 -0.000000933 -0.000000390 39 1 0.000000214 0.000000199 0.000000032 40 1 0.000000257 0.000000037 -0.000000173 41 1 0.000000585 0.000000890 0.000000333 42 1 0.000000740 0.000001039 0.000000375 43 1 0.000000298 0.000000326 0.000000071 44 1 -0.000000479 -0.000000228 0.000000123 45 1 -0.000000541 -0.000000220 0.000000104 46 1 0.000000841 0.000000093 -0.000000501 47 1 0.000000879 -0.000000346 -0.000000850 48 1 0.000000902 0.000000056 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001343 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 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= 4.55D-12 DEPred=-6.30D-12 R=-7.22D-01 Trust test=-7.22D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.64863011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 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D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.147605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803558 2.800268 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098573 10.919094 5.979706 7 7 0 2.727754 12.578491 4.577374 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758848 4.215552 11.981487 10 6 0 3.039445 11.775697 5.626270 11 6 0 1.508603 12.177249 4.271048 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697877 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817158 5.799520 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268005 5.364664 9.017975 25 6 0 1.329344 5.937609 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984008 11.826395 6.150790 33 1 0 0.881826 12.566883 3.480843 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024521 6.785520 10.479747 38 1 0 0.627224 5.750536 11.978822 39 1 0 3.196429 4.971457 8.617812 40 1 0 1.520084 5.990589 7.108875 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430105 10.843370 -0.980662 43 1 0 -1.602561 11.481862 0.373421 44 1 0 -0.937598 11.088651 4.821834 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240779 6.497986 3.633346 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431364 3.904226 5.598979 2.832830 0.000000 6 N 5.897995 5.201972 6.229320 3.087743 1.348211 7 N 7.617662 5.368578 5.632448 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690846 13.175351 9.030893 10.150120 10 C 7.183261 5.873625 6.196085 4.046334 2.079170 11 C 6.594928 4.059610 5.214798 3.773706 1.345978 12 C 4.082272 3.014364 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904093 18 C 2.541439 6.340808 8.784344 4.085920 5.319629 19 C 8.185959 11.573504 12.272712 7.996029 9.149154 20 C 3.980823 7.627108 9.487870 4.765583 6.028471 21 C 4.697831 8.716326 10.843325 6.088780 7.024703 22 C 6.071533 9.943518 11.643309 6.976335 7.934515 23 C 6.761467 10.213688 11.229752 6.781303 7.979720 24 C 6.292358 9.306080 9.926474 5.622814 7.116210 25 C 4.977433 7.985134 8.984961 4.484014 6.091865 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681009 3.695383 32 H 7.961162 6.948731 6.857886 4.775334 3.121048 33 H 6.793467 3.460631 4.977420 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422073 8.723769 11.369339 6.589993 7.276439 38 H 6.770049 10.806066 12.691771 7.998585 8.785118 39 H 7.118074 9.748721 9.769037 5.809880 7.443323 40 H 4.919145 7.364786 7.974901 3.631091 5.590392 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506500 5.761040 5.458655 44 H 4.156933 2.309377 6.129583 3.357636 2.073868 45 H 3.483355 3.833425 6.766255 2.730058 2.039105 46 H 4.209357 4.649951 5.476545 2.608508 5.161663 47 H 3.466508 4.391131 6.573763 3.933046 5.952802 48 H 4.608317 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401535 0.000000 9 N 9.149610 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902631 0.000000 11 C 2.202392 1.319530 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299054 4.401204 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915864 3.170397 10.356445 6.767157 16 C 4.683770 6.410882 1.303407 8.889195 5.954828 17 C 5.986432 8.013303 2.305159 7.757095 7.302859 18 C 5.199796 7.333551 1.377326 6.859997 6.501428 19 C 8.212909 10.341304 6.483990 1.162038 9.051965 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496900 8.754499 3.730216 4.829993 7.667257 22 C 7.223553 9.472724 4.874597 3.508029 8.282049 23 C 7.153954 9.352114 5.086559 2.591445 8.114441 24 C 6.333362 8.483490 4.247803 3.510765 7.293841 25 C 5.497794 7.681080 2.867048 4.833027 6.595694 26 C 4.046125 4.374286 4.428893 11.355115 4.672010 27 C 4.424969 4.466751 5.189292 11.529598 4.794661 28 C 5.516534 5.054141 6.538650 12.845462 5.653717 29 C 6.208652 5.531387 7.209826 13.931132 6.336006 30 C 5.945523 5.452616 6.688142 13.797031 6.243175 31 C 4.932882 4.895907 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311789 9.590237 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201824 4.964697 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903582 3.348550 7.711437 8.154750 37 H 6.862253 9.081635 4.070840 5.633878 8.060640 38 H 8.054082 10.286624 5.833978 3.487586 9.081646 39 H 6.598429 8.626225 4.888259 3.493139 7.434490 40 H 5.089188 7.160127 2.518055 5.648465 6.162309 41 H 4.207376 4.510719 4.934045 10.724501 4.581885 42 H 7.157950 6.259521 8.283498 14.934049 7.164458 43 H 6.741330 6.134121 7.447120 14.706841 7.016195 44 H 3.253882 3.964112 4.089457 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736343 46 H 5.620918 6.929867 2.987798 9.629765 6.638847 47 H 6.624317 7.908859 3.466987 10.530740 7.727014 48 H 6.082188 6.931859 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931531 8.917521 9.256029 20 C 7.363531 5.360687 5.283152 4.931260 5.474572 21 C 8.356886 6.405038 6.528726 6.143629 6.764495 22 C 9.233415 7.485465 7.595817 7.341335 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927117 24 C 8.337945 6.830255 6.598509 6.595055 6.865481 25 C 7.362420 5.630381 5.342180 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768240 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391277 3.848007 4.420006 4.640087 31 C 3.687254 3.108496 2.562034 3.122626 3.617299 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645419 1.922152 2.490589 3.086363 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604383 6.557618 6.819654 6.309627 7.042766 38 H 10.074187 8.348336 8.558682 8.273508 8.858487 39 H 8.582922 7.287356 6.940350 7.071510 7.207830 40 H 6.806480 5.139076 4.622448 4.606709 4.783138 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063915 43 H 5.035316 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941200 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734760 7.891975 7.003003 8.833038 7.088819 33 H 5.726392 7.627606 7.211635 11.268006 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659813 13.627682 9.867903 44 H 3.387558 5.143022 5.010748 9.886219 6.130931 45 H 2.546515 3.913565 3.528525 8.130970 4.476561 46 H 2.764270 4.797622 4.187032 8.566517 5.081474 47 H 2.690367 4.481637 4.391713 9.422112 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928976 6.716758 27 C 8.706952 9.616771 9.374744 8.153608 7.066761 28 C 10.089814 11.000320 10.734776 9.492236 8.429261 29 C 10.846839 11.857043 11.718214 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365929 9.133227 31 C 8.970769 10.103973 10.188216 9.146916 7.882895 32 H 7.861695 8.307913 8.037759 7.274571 6.769196 33 H 9.091105 10.051054 10.100859 9.189846 8.135209 34 H 5.119823 6.011382 5.855897 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425894 43 H 11.052972 12.214991 12.322073 11.275181 10.009882 44 H 7.096865 8.254960 8.566856 7.787651 6.550973 45 H 5.418790 6.521228 6.821032 6.100097 4.907625 46 H 6.437412 7.422767 7.300720 6.143302 4.914371 47 H 6.772028 7.925771 8.079171 7.113915 5.803914 48 H 7.827755 8.929297 8.928942 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471271 7.242274 7.251108 33 H 3.123102 3.608479 4.018152 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598269 10.022410 9.203769 37 H 8.338184 9.148764 10.518075 11.161010 10.515362 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153805 8.194046 9.479223 10.610475 10.587434 40 H 5.895920 6.129902 7.470282 8.476703 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967090 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725823 5.640501 5.962566 5.409024 48 H 2.663566 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692571 8.555317 5.240098 5.202169 37 H 9.137867 8.320796 9.275935 5.648721 6.813209 38 H 11.038841 9.063665 10.896928 7.035367 8.940035 39 H 9.445044 7.327799 9.457078 5.023233 8.080635 40 H 7.124029 6.406675 7.537747 2.760469 5.623172 41 H 3.368442 5.282093 4.153960 3.166231 4.518356 42 H 3.389593 8.028336 4.804121 6.929047 6.056312 43 H 2.135144 8.044032 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019469 46 H 4.247885 7.381622 6.215940 2.660787 3.061638 47 H 4.429020 8.571898 6.826817 3.898464 2.516648 48 H 3.068106 7.874332 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814392 10.102523 7.348762 5.443092 42 H 11.085498 12.244308 13.925661 11.587174 9.496218 43 H 9.711949 11.159193 13.134130 11.549271 9.234249 44 H 6.034587 7.108901 9.064580 8.301788 6.104179 45 H 4.819501 5.519758 7.341638 6.672083 4.591755 46 H 5.809219 6.874062 8.448862 6.369910 4.033736 47 H 5.372337 6.959538 8.856133 7.532491 5.145955 48 H 6.701111 8.107869 9.919503 8.081776 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492222 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550421 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153246185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000086 -0.000001009 -0.000000758 2 9 -0.000000062 -0.000000138 -0.000000121 3 9 0.000000830 0.000001388 0.000000602 4 8 0.000000186 0.000000395 0.000000133 5 7 -0.000000338 -0.000000058 0.000000432 6 7 -0.000000825 0.000000492 0.000000957 7 7 -0.000000766 0.000000475 0.000000836 8 7 0.000000202 -0.000000423 -0.000000194 9 7 -0.000000198 -0.000000216 0.000000083 10 6 -0.000000954 0.000000663 0.000001089 11 6 -0.000000711 0.000000945 0.000001049 12 6 -0.000000387 -0.000000003 0.000000195 13 6 0.000000201 -0.000000088 0.000000081 14 6 0.000000263 -0.000000269 -0.000000375 15 6 0.000000734 -0.000000097 -0.000000597 16 6 -0.000000089 -0.000000427 -0.000000472 17 6 -0.000000148 -0.000001047 -0.000000701 18 6 -0.000000135 -0.000000655 -0.000000484 19 6 -0.000000502 -0.000000109 -0.000000312 20 6 -0.000000158 -0.000000547 -0.000000417 21 6 -0.000000375 -0.000000862 -0.000000340 22 6 -0.000000396 -0.000000759 -0.000000373 23 6 -0.000000084 -0.000000420 -0.000000137 24 6 0.000000059 -0.000000090 0.000000042 25 6 0.000000124 -0.000000190 -0.000000177 26 6 0.000000282 0.000000372 0.000000133 27 6 0.000000556 0.000000749 0.000000258 28 6 0.000000782 0.000000961 0.000000298 29 6 0.000000569 0.000000853 0.000000351 30 6 0.000000363 0.000000472 0.000000108 31 6 0.000000192 0.000000229 -0.000000013 32 1 -0.000000972 0.000000773 0.000001244 33 1 -0.000000595 0.000000440 0.000000750 34 1 0.000000111 0.000000200 0.000000011 35 1 0.000000169 -0.000000413 -0.000000447 36 1 -0.000000360 -0.000001294 -0.000000888 37 1 -0.000000596 -0.000001149 -0.000000558 38 1 -0.000000669 -0.000000957 -0.000000413 39 1 0.000000212 0.000000240 0.000000007 40 1 0.000000307 0.000000036 -0.000000157 41 1 0.000000570 0.000000872 0.000000372 42 1 0.000000738 0.000001035 0.000000387 43 1 0.000000312 0.000000319 0.000000068 44 1 -0.000000502 -0.000000217 0.000000178 45 1 -0.000000510 -0.000000275 0.000000118 46 1 0.000000889 0.000000089 -0.000000467 47 1 0.000000877 -0.000000348 -0.000000842 48 1 0.000000888 0.000000062 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000049 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= 4.14D-11 DEPred=-8.15D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.58911347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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D47 -1.07149 0.00000 0.00000 -0.00000 -0.00000 -1.07149 D48 -0.01833 0.00000 0.00000 0.00000 0.00000 -0.01833 D49 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 -0.00000 0.00000 -0.00000 -0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 0.00000 0.00000 -0.00000 -0.00000 1.04395 D54 1.00321 0.00000 0.00000 -0.00000 -0.00000 1.00320 D55 3.09939 0.00000 0.00000 -0.00000 -0.00000 3.09938 D56 -1.09080 0.00000 0.00000 -0.00000 -0.00000 -1.09080 D57 -1.13480 -0.00000 0.00000 -0.00000 -0.00000 -1.13480 D58 0.96138 -0.00000 0.00000 -0.00000 -0.00000 0.96138 D59 3.05438 -0.00000 0.00000 -0.00000 -0.00000 3.05438 D60 3.08244 0.00000 0.00000 -0.00000 -0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 -0.00000 -0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 -0.00000 -0.00000 0.98844 D63 2.35966 0.00000 0.00000 0.00001 0.00001 2.35966 D64 -0.80822 0.00000 0.00000 0.00000 0.00000 -0.80822 D65 -1.77583 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D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.240086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961950 7.973205 6.686267 2 9 0 -2.017048 10.803562 2.800267 3 9 0 2.367681 9.393037 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115174 11.191254 5.098502 6 7 0 2.098570 10.919097 5.979714 7 7 0 2.727768 12.578476 4.577367 8 7 0 -0.485002 7.382062 6.489161 9 7 0 3.758851 4.215557 11.981486 10 6 0 3.039450 11.775691 5.626273 11 6 0 1.508615 12.177242 4.271043 12 6 0 -0.112511 10.433356 5.107232 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349256 8.335519 4.372094 15 6 0 -1.353005 7.109454 3.452109 16 6 0 -1.469538 7.890086 5.802525 17 6 0 -2.182037 7.279764 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977923 4.697881 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112226 6.373124 10.060940 22 6 0 0.817148 5.799498 10.912012 23 6 0 2.015260 5.289623 10.393450 24 6 0 2.268018 5.364691 9.017978 25 6 0 1.329355 5.937635 8.174894 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174571 9.305662 1.964305 28 6 0 1.282518 9.740928 0.652590 29 6 0 0.310022 10.521385 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437471 2.104075 32 1 0 3.984011 11.826387 6.150796 33 1 0 0.881844 12.566872 3.480832 34 1 0 0.929521 8.011450 5.323503 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732093 7.071780 8.952309 37 1 0 -1.024542 6.785476 10.479744 38 1 0 0.627205 5.750495 11.978816 39 1 0 3.196450 4.971504 8.617817 40 1 0 1.520104 5.990632 7.108882 41 1 0 1.954787 8.699934 2.408055 42 1 0 0.430102 10.843364 -0.980665 43 1 0 -1.602562 11.481862 0.373418 44 1 0 -0.937595 11.088656 4.821834 45 1 0 -0.264823 10.108363 6.138164 46 1 0 -0.464714 6.500491 3.634450 47 1 0 -2.240784 6.497990 3.633351 48 1 0 -1.355313 7.415914 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431370 3.904229 5.598981 2.832828 0.000000 6 N 5.897997 5.201975 6.229333 3.087748 1.348211 7 N 7.617669 5.368583 5.632443 4.462113 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344968 12.690848 13.175349 9.030892 10.150116 10 C 7.183264 5.873629 6.196093 4.046332 2.079170 11 C 6.594937 4.059616 5.214794 3.773699 1.345978 12 C 4.082278 3.014366 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875586 2.435920 3.841394 15 C 3.714100 3.809499 5.599078 2.948703 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904099 18 C 2.541439 6.340812 8.784343 4.085921 5.319630 19 C 8.185959 11.573505 12.272709 7.996027 9.149151 20 C 3.980823 7.627111 9.487869 4.765583 6.028472 21 C 4.697830 8.716336 10.843331 6.088787 7.024720 22 C 6.071532 9.943527 11.643313 6.976341 7.934529 23 C 6.761467 10.213690 11.229750 6.781302 7.979717 24 C 6.292359 9.306076 9.926465 5.622806 7.116191 25 C 4.977435 7.985129 8.984952 4.484004 6.091845 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961163 6.948735 6.857897 4.775333 3.121048 33 H 6.793478 3.460636 4.977407 4.253107 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828130 37 H 4.422072 8.723786 11.369351 6.590007 7.276471 38 H 6.770048 10.806079 12.691780 7.998594 8.785141 39 H 7.118075 9.748711 9.769022 5.809865 7.443291 40 H 4.919147 7.364775 7.974885 3.631069 5.590354 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349195 2.553719 4.506499 5.761040 5.458659 44 H 4.156942 2.309379 6.129584 3.357636 2.073869 45 H 3.483362 3.833426 6.766256 2.730057 2.039104 46 H 4.209354 4.649949 5.476540 2.608508 5.161662 47 H 3.466501 4.391131 6.573762 3.933046 5.952802 48 H 4.608313 3.474438 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401529 0.000000 9 N 9.149604 11.217064 7.629068 0.000000 10 C 1.320579 1.357134 5.698273 9.902620 0.000000 11 C 2.202393 1.319529 5.646974 11.309418 2.083590 12 C 2.426118 3.598539 3.370293 10.045091 3.464986 13 C 3.299058 4.401201 2.971500 10.015627 4.285087 14 C 4.598568 5.887864 2.477497 10.048368 5.715635 15 C 5.728485 6.915860 3.170399 10.356446 6.767157 16 C 4.683769 6.410880 1.303407 8.889194 5.954826 17 C 5.986433 8.013308 2.305159 7.757095 7.302860 18 C 5.199795 7.333550 1.377326 6.859996 6.501425 19 C 8.212903 10.341293 6.483990 1.162038 9.051954 20 C 5.586510 7.825183 2.460863 5.391117 6.800049 21 C 6.496915 8.754515 3.730218 4.829992 7.667272 22 C 7.223565 9.472736 4.874598 3.508028 8.282061 23 C 7.153949 9.352105 5.086559 2.591445 8.114432 24 C 6.333339 8.483460 4.247801 3.510765 7.293812 25 C 5.497770 7.681050 2.867046 4.833027 6.595664 26 C 4.046133 4.374284 4.428893 11.355114 4.672014 27 C 4.424980 4.466746 5.189292 11.529596 4.794666 28 C 5.516546 5.054137 6.538650 12.845460 5.653724 29 C 6.208662 5.531387 7.209826 13.931130 6.336013 30 C 5.945531 5.452619 6.688143 13.797031 6.243182 31 C 4.932889 4.895909 5.361837 12.574545 5.461996 32 H 2.099364 2.149293 6.311782 9.590223 1.081614 33 H 3.231099 2.147082 6.148217 12.258987 3.143907 34 H 3.201827 4.964689 1.937980 8.169617 4.325849 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853720 8.903589 3.348550 7.711438 8.154753 37 H 6.862282 9.081670 4.070843 5.633876 8.060673 38 H 8.054104 10.286649 5.833980 3.487585 9.081669 39 H 6.598393 8.626177 4.888257 3.493139 7.434443 40 H 5.089146 7.160077 2.518051 5.648465 6.162259 41 H 4.207387 4.510710 4.934044 10.724499 4.581889 42 H 7.157961 6.259522 8.283498 14.934047 7.164466 43 H 6.741338 6.134126 7.447121 14.706841 7.016202 44 H 3.253880 3.964115 4.089458 10.979832 4.115340 45 H 2.503603 4.182481 2.757607 9.222772 3.736340 46 H 5.620923 6.929859 2.987801 9.629768 6.638845 47 H 6.624319 7.908855 3.466988 10.530740 7.727013 48 H 6.082194 6.931856 4.177763 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965329 2.519973 1.503001 2.479399 17 C 7.201082 4.781602 4.814267 3.912139 4.671082 18 C 6.654104 4.379656 4.269155 3.668532 4.344413 19 C 10.347418 8.967275 8.931531 8.917520 9.256030 20 C 7.363530 5.360690 5.283153 4.931261 5.474572 21 C 8.356903 6.405054 6.528735 6.143632 6.764493 22 C 9.233429 7.485478 7.595824 7.341337 7.878813 23 C 9.229294 7.676556 7.630752 7.540171 7.927118 24 C 8.337922 6.830243 6.598502 6.595054 6.865486 25 C 7.362397 5.630368 5.342172 5.233173 5.556340 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377424 4.391279 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335533 2.645418 1.922151 2.490587 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121798 5.739949 5.873588 4.948500 5.670582 37 H 8.604417 6.557645 6.819669 6.309633 7.042762 38 H 10.074212 8.348356 8.558693 8.273511 8.858484 39 H 8.582884 7.287336 6.940336 7.071507 7.207837 40 H 6.806439 5.139050 4.622430 4.606705 4.783148 41 H 3.970072 3.816286 2.721735 3.860952 3.815909 42 H 5.524750 6.125768 5.433381 6.173121 6.063913 43 H 5.035320 5.072337 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551300 12.920844 9.549411 30 C 5.867106 8.209154 7.960240 12.736001 9.093682 31 C 4.524969 6.847030 6.606920 11.493037 7.764081 32 H 6.734756 7.891974 7.002999 8.833024 7.088812 33 H 5.726393 7.627616 7.211637 11.268001 8.068060 34 H 2.449423 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775242 4.030592 2.683482 4.593669 2.150349 41 H 4.889200 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049925 9.628218 13.939478 10.620298 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387561 5.143030 5.010753 9.886220 6.130935 45 H 2.546515 3.913573 3.528529 8.130971 4.476563 46 H 2.764271 4.797620 4.187033 8.566519 5.081475 47 H 2.690366 4.481631 4.391711 9.422112 5.575193 48 H 3.434141 5.704548 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037223 9.080054 9.037085 7.928969 6.716751 27 C 8.706959 9.616776 9.374743 8.153600 7.066752 28 C 10.089821 11.000326 10.734775 9.492228 8.429252 29 C 10.846846 11.857049 11.718214 10.530602 9.386336 30 C 10.325545 11.435320 11.459012 10.365923 9.133220 31 C 8.970778 10.103981 10.188217 9.146910 7.882888 32 H 7.861709 8.307923 8.037747 7.274537 6.769163 33 H 9.091123 10.051068 10.100855 9.189825 8.135187 34 H 5.119830 6.011388 5.855897 4.737727 3.548381 35 H 6.800505 8.070181 8.399377 7.541772 6.166714 36 H 2.929315 4.249264 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261552 9.056712 8.683341 7.410334 6.424787 42 H 11.924522 12.923860 12.756460 11.548449 10.425886 43 H 11.052981 12.214999 12.322074 11.275176 10.009876 44 H 7.096881 8.254973 8.566858 7.787641 6.550962 45 H 5.418807 6.521242 6.821033 6.100085 4.907611 46 H 6.437410 7.422767 7.300723 6.143309 4.914379 47 H 6.772020 7.925765 8.079171 7.113921 5.803922 48 H 7.827754 8.929297 8.928944 7.816098 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242283 7.251116 33 H 3.123095 3.608467 4.018141 4.037119 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295108 8.311706 9.598270 10.022411 9.203772 37 H 8.338199 9.148778 10.518088 11.161024 10.515378 38 H 10.058909 10.640924 12.026487 12.853668 12.385896 39 H 8.153792 8.194031 9.479208 10.610461 10.587421 40 H 5.895904 6.129885 7.470266 8.476688 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653167 4.737588 5.443671 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409025 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956618 4.914222 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844008 8.692572 8.555328 5.240098 5.202169 37 H 9.137883 8.320827 9.275969 5.648734 6.813215 38 H 11.038852 9.063688 10.896953 7.035376 8.940039 39 H 9.445032 7.327747 9.457042 5.023221 8.080631 40 H 7.124015 6.406621 7.537709 2.760448 5.623168 41 H 3.368442 5.282099 4.153947 3.166231 4.518356 42 H 3.389593 8.028346 4.804114 6.929047 6.056313 43 H 2.135144 8.044040 4.123777 6.554277 4.566896 44 H 2.794775 5.150979 2.700697 3.634143 2.571260 45 H 4.099360 4.583051 3.797437 2.546993 3.019467 46 H 4.247882 7.381620 6.215931 2.660788 3.061638 47 H 4.429020 8.571897 6.826814 3.898463 2.516649 48 H 3.068104 7.874336 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308843 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957221 4.301647 0.000000 40 H 4.759021 4.297640 4.956934 2.475004 0.000000 41 H 8.212490 8.814404 10.102532 7.348746 5.443073 42 H 11.085499 12.244322 13.925672 11.587160 9.496204 43 H 9.711953 11.159210 13.134142 11.549259 9.234236 44 H 6.034596 7.108928 9.064600 8.301769 6.104156 45 H 4.819509 5.519788 7.341658 6.672062 4.591728 46 H 5.809217 6.874058 8.448860 6.369919 4.033750 47 H 5.372330 6.959525 8.856122 7.532502 5.145970 48 H 6.701107 8.107866 9.919502 8.081783 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190333 6.075223 1.773787 0.000000 46 H 3.492217 6.400041 6.061608 4.762852 4.396053 47 H 4.894152 6.877866 5.989446 4.917826 4.818018 48 H 3.550422 5.136695 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152674796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3134 1526. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000115 -0.000001002 -0.000000766 2 9 0.000000026 -0.000000191 -0.000000114 3 9 0.000000983 0.000001349 0.000000498 4 8 0.000000273 0.000000282 0.000000149 5 7 -0.000000946 0.000000627 0.000000819 6 7 -0.000000531 0.000000168 0.000000375 7 7 -0.000000908 0.000001076 0.000001522 8 7 -0.000000032 -0.000000318 -0.000000484 9 7 -0.000000303 -0.000000168 -0.000000022 10 6 -0.000000662 0.000000631 0.000001051 11 6 -0.000000519 -0.000000170 0.000000493 12 6 -0.000000429 -0.000000072 0.000000241 13 6 0.000000011 0.000000303 -0.000000036 14 6 0.000000279 -0.000000203 -0.000000355 15 6 0.000000781 -0.000000101 -0.000000540 16 6 0.000000208 -0.000000565 -0.000000466 17 6 -0.000000282 -0.000001013 -0.000000726 18 6 -0.000000081 -0.000000668 -0.000000421 19 6 -0.000000051 -0.000000353 0.000000111 20 6 -0.000000125 -0.000000565 -0.000000335 21 6 -0.000000442 -0.000000804 -0.000000500 22 6 -0.000000445 -0.000000731 -0.000000311 23 6 -0.000000276 -0.000000336 -0.000000169 24 6 0.000000043 -0.000000078 -0.000000199 25 6 0.000000058 -0.000000177 -0.000000232 26 6 0.000000271 0.000000353 0.000000100 27 6 0.000000478 0.000000765 0.000000330 28 6 0.000000580 0.000001010 0.000000482 29 6 0.000000648 0.000000840 0.000000256 30 6 0.000000365 0.000000434 0.000000169 31 6 0.000000219 0.000000210 0.000000128 32 1 -0.000000956 0.000000820 0.000001270 33 1 -0.000000603 0.000000455 0.000000725 34 1 0.000000199 0.000000143 0.000000068 35 1 0.000000152 -0.000000419 -0.000000458 36 1 -0.000000335 -0.000001316 -0.000000826 37 1 -0.000000587 -0.000001102 -0.000000553 38 1 -0.000000625 -0.000000946 -0.000000349 39 1 0.000000247 0.000000187 0.000000031 40 1 0.000000267 0.000000036 -0.000000163 41 1 0.000000583 0.000000891 0.000000337 42 1 0.000000737 0.000001039 0.000000379 43 1 0.000000296 0.000000326 0.000000074 44 1 -0.000000513 -0.000000208 0.000000104 45 1 -0.000000556 -0.000000247 0.000000142 46 1 0.000000854 0.000000090 -0.000000493 47 1 0.000000862 -0.000000350 -0.000000840 48 1 0.000000902 0.000000067 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001522 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000055 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -5.64D-11 DEPred=-9.24D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.95809872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58241 0.00000 0.00000 0.00001 0.00001 -1.58240 D15 2.55479 0.00000 0.00000 0.00001 0.00001 2.55480 D16 0.51288 0.00000 0.00000 0.00001 0.00001 0.51290 D17 1.51313 -0.00000 0.00000 0.00000 0.00000 1.51314 D18 -0.63285 -0.00000 0.00000 0.00001 0.00001 -0.63285 D19 -2.67476 -0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13583 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 0.00000 0.00000 0.00000 0.00000 -1.12943 D35 0.98372 0.00000 0.00000 -0.00000 -0.00000 0.98372 D36 -1.15919 -0.00000 0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 0.00000 0.00000 0.95944 D38 3.07259 -0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04401 0.00000 0.00000 0.00000 0.00000 -1.04401 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12475 0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01930 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D47 -1.07149 0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00001 -0.00001 2.35966 D64 -0.80822 -0.00000 0.00000 -0.00000 -0.00000 -0.80822 D65 -1.77583 -0.00000 0.00000 -0.00001 -0.00001 -1.77583 D66 1.33947 0.00000 0.00000 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0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000013 0.000004 NO Predicted change in Energy=-1.204554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686265 2 9 0 -2.017048 10.803559 2.800268 3 9 0 2.367685 9.393045 -0.053800 4 8 0 1.083266 8.432203 4.456984 5 7 0 1.115171 11.191254 5.098502 6 7 0 2.098573 10.919092 5.979707 7 7 0 2.727755 12.578490 4.577376 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758848 4.215553 11.981487 10 6 0 3.039446 11.775696 5.626272 11 6 0 1.508606 12.177247 4.271047 12 6 0 -0.112513 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182036 7.279766 8.045877 18 6 0 -0.861747 7.036276 7.768035 19 6 0 2.977921 4.697878 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112216 6.373145 10.060942 22 6 0 0.817157 5.799518 10.912014 23 6 0 2.015259 5.289621 10.393450 24 6 0 2.268007 5.364667 9.017975 25 6 0 1.329345 5.937612 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282521 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794004 31 6 0 -0.914874 10.437470 2.104077 32 1 0 3.984007 11.826394 6.150793 33 1 0 0.881830 12.566880 3.480841 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212379 8.964076 4.134458 36 1 0 -2.732091 7.071784 8.952309 37 1 0 -1.024523 6.785516 10.479747 38 1 0 0.627222 5.750533 11.978821 39 1 0 3.196431 4.971462 8.617812 40 1 0 1.520086 5.990593 7.108876 41 1 0 1.954791 8.699937 2.408055 42 1 0 0.430103 10.843370 -0.980663 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937597 11.088652 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464709 6.500487 3.634450 47 1 0 -2.240779 6.497986 3.633346 48 1 0 -1.355305 7.415910 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431365 3.904226 5.598979 2.832830 0.000000 6 N 5.897995 5.201972 6.229321 3.087742 1.348211 7 N 7.617663 5.368580 5.632451 4.462123 2.190075 8 N 2.554128 5.259444 7.415673 2.773446 4.359410 9 N 9.344968 12.690846 13.175352 9.030893 10.150118 10 C 7.183262 5.873625 6.196089 4.046334 2.079170 11 C 6.594929 4.059611 5.214797 3.773704 1.345978 12 C 4.082272 3.014364 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493499 14 C 2.843844 3.001302 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987029 5.904094 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573503 12.272712 7.996028 9.149153 20 C 3.980823 7.627108 9.487870 4.765583 6.028471 21 C 4.697831 8.716326 10.843326 6.088781 7.024704 22 C 6.071533 9.943518 11.643309 6.976336 7.934516 23 C 6.761467 10.213688 11.229752 6.781303 7.979718 24 C 6.292358 9.306079 9.926474 5.622814 7.116208 25 C 4.977434 7.985133 8.984961 4.484013 6.091862 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681009 3.695383 32 H 7.961161 6.948732 6.857891 4.775335 3.121048 33 H 6.793469 3.460632 4.977417 4.253115 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828124 37 H 4.422073 8.723770 11.369340 6.589994 7.276442 38 H 6.770049 10.806066 12.691772 7.998586 8.785120 39 H 7.118074 9.748719 9.769037 5.809878 7.443319 40 H 4.919145 7.364785 7.974900 3.631089 5.590387 41 H 6.557861 4.511602 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506500 5.761040 5.458655 44 H 4.156935 2.309376 6.129582 3.357636 2.073868 45 H 3.483355 3.833424 6.766256 2.730059 2.039105 46 H 4.209356 4.649951 5.476544 2.608508 5.161663 47 H 3.466507 4.391130 6.573763 3.933046 5.952801 48 H 4.608317 3.474440 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149607 11.217073 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902628 0.000000 11 C 2.202392 1.319530 5.646976 11.309423 2.083591 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170397 10.356445 6.767157 16 C 4.683770 6.410882 1.303407 8.889195 5.954828 17 C 5.986432 8.013303 2.305159 7.757095 7.302858 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212906 10.341301 6.483990 1.162038 9.051962 20 C 5.586511 7.825185 2.460863 5.391117 6.800052 21 C 6.496900 8.754499 3.730216 4.829993 7.667257 22 C 7.223553 9.472723 4.874597 3.508029 8.282049 23 C 7.153952 9.352112 5.086559 2.591445 8.114439 24 C 6.333358 8.483486 4.247803 3.510765 7.293837 25 C 5.497790 7.681076 2.867048 4.833027 6.595690 26 C 4.046125 4.374288 4.428893 11.355114 4.672011 27 C 4.424970 4.466754 5.189292 11.529598 4.794663 28 C 5.516535 5.054144 6.538650 12.845462 5.653720 29 C 6.208653 5.531390 7.209826 13.931132 6.336008 30 C 5.945524 5.452618 6.688142 13.797031 6.243178 31 C 4.932882 4.895909 5.361836 12.574544 5.461992 32 H 2.099364 2.149293 6.311788 9.590234 1.081614 33 H 3.231098 2.147082 6.148219 12.258992 3.143907 34 H 3.201823 4.964697 1.937982 8.169618 4.325853 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903582 3.348550 7.711437 8.154750 37 H 6.862255 9.081636 4.070840 5.633878 8.060642 38 H 8.054083 10.286624 5.833979 3.487586 9.081646 39 H 6.598423 8.626219 4.888259 3.493139 7.434484 40 H 5.089182 7.160122 2.518054 5.648465 6.162303 41 H 4.207376 4.510721 4.934046 10.724501 4.581887 42 H 7.157951 6.259524 8.283498 14.934049 7.164460 43 H 6.741331 6.134124 7.447120 14.706841 7.016197 44 H 3.253882 3.964112 4.089458 10.979832 4.115340 45 H 2.503607 4.182481 2.757608 9.222772 3.736343 46 H 5.620918 6.929867 2.987798 9.629766 6.638847 47 H 6.624316 7.908859 3.466987 10.530741 7.727014 48 H 6.082187 6.931860 4.177761 11.319919 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781596 4.814265 3.912139 4.671085 18 C 6.654102 4.379652 4.269154 3.668531 4.344413 19 C 10.347422 8.967275 8.931531 8.917521 9.256029 20 C 7.363530 5.360687 5.283152 4.931260 5.474572 21 C 8.356886 6.405039 6.528727 6.143630 6.764495 22 C 9.233416 7.485466 7.595817 7.341335 7.878814 23 C 9.229296 7.676555 7.630752 7.540171 7.927117 24 C 8.337941 6.830253 6.598508 6.595055 6.865482 25 C 7.362416 5.630379 5.342179 5.233174 5.556335 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719046 3.806485 4.768240 4.659180 29 C 4.692149 5.078043 4.349578 5.121793 5.098811 30 C 4.377421 4.391277 3.848007 4.420005 4.640087 31 C 3.687254 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335537 2.645418 1.922152 2.490589 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154941 36 H 8.121790 5.739943 5.873586 4.948500 5.670585 37 H 8.604386 6.557620 6.819655 6.309628 7.042766 38 H 10.074188 8.348338 8.558683 8.273508 8.858487 39 H 8.582916 7.287354 6.940348 7.071510 7.207831 40 H 6.806474 5.139073 4.622446 4.606708 4.783139 41 H 3.970076 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433380 6.173121 6.063914 43 H 5.035317 5.072336 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125459 8.527670 7.908388 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549410 30 C 5.867104 8.209151 7.960238 12.736001 9.093680 31 C 4.524967 6.847027 6.606918 11.493037 7.764079 32 H 6.734759 7.891974 7.003002 8.833034 7.088818 33 H 5.726392 7.627608 7.211635 11.268004 8.068060 34 H 2.449425 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937944 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775243 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135493 6.279335 9.776350 6.912614 42 H 7.638202 10.049923 9.628217 13.939479 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387559 5.143024 5.010749 9.886219 6.130932 45 H 2.546515 3.913566 3.528525 8.130970 4.476561 46 H 2.764270 4.797622 4.187032 8.566517 5.081474 47 H 2.690367 4.481636 4.391713 9.422112 5.575195 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928975 6.716758 27 C 8.706953 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000321 10.734776 9.492235 8.429260 29 C 10.846839 11.857044 11.718214 10.530609 9.386343 30 C 10.325536 11.435313 11.459012 10.365928 9.133226 31 C 8.970769 10.103974 10.188216 9.146915 7.882894 32 H 7.861695 8.307912 8.037756 7.274566 6.769192 33 H 9.091106 10.051055 10.100858 9.189843 8.135205 34 H 5.119824 6.011383 5.855897 4.737733 3.548389 35 H 6.800502 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425893 43 H 11.052972 12.214991 12.322072 11.275181 10.009881 44 H 7.096867 8.254962 8.566856 7.787650 6.550972 45 H 5.418792 6.521229 6.821032 6.100095 4.907623 46 H 6.437412 7.422768 7.300721 6.143303 4.914372 47 H 6.772028 7.925771 8.079172 7.113916 5.803915 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636813 6.471275 7.242277 7.251111 33 H 3.123101 3.608476 4.018150 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295106 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148765 10.518076 11.161011 10.515363 38 H 10.058899 10.640915 12.026479 12.853659 12.385885 39 H 8.153804 8.194044 9.479222 10.610474 10.587432 40 H 5.895919 6.129901 7.470281 8.476701 8.315525 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320657 3.653171 4.737592 5.443675 5.226042 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692571 8.555318 5.240099 5.202169 37 H 9.137868 8.320797 9.275938 5.648723 6.813209 38 H 11.038841 9.063664 10.896930 7.035367 8.940035 39 H 9.445042 7.327793 9.457073 5.023232 8.080635 40 H 7.124027 6.406669 7.537742 2.760467 5.623172 41 H 3.368442 5.282096 4.153957 3.166232 4.518356 42 H 3.389593 8.028340 4.804119 6.929048 6.056312 43 H 2.135144 8.044034 4.123776 6.554277 4.566894 44 H 2.794773 5.150979 2.700692 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019468 46 H 4.247885 7.381623 6.215938 2.660787 3.061638 47 H 4.429020 8.571898 6.826816 3.898464 2.516648 48 H 3.068106 7.874334 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814393 10.102524 7.348760 5.443090 42 H 11.085498 12.244309 13.925662 11.587173 9.496217 43 H 9.711949 11.159194 13.134131 11.549270 9.234247 44 H 6.034589 7.108904 9.064582 8.301786 6.104177 45 H 4.819502 5.519761 7.341639 6.672081 4.591752 46 H 5.809219 6.874062 8.448863 6.369911 4.033738 47 H 5.372337 6.959537 8.856132 7.532492 5.145956 48 H 6.701110 8.107868 9.919503 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400046 6.061610 4.762852 4.396053 47 H 4.894153 6.877866 5.989445 4.917824 4.818019 48 H 3.550420 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153609906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1362 251. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000199 -0.000000995 -0.000000749 2 9 -0.000000116 -0.000000111 -0.000000111 3 9 0.000000803 0.000001397 0.000000623 4 8 0.000000153 0.000000387 0.000000149 5 7 -0.000000029 -0.000000364 0.000000326 6 7 -0.000000943 0.000000699 0.000001170 7 7 -0.000000575 0.000000295 0.000000601 8 7 0.000000122 -0.000000412 -0.000000153 9 7 -0.000000241 -0.000000172 0.000000040 10 6 -0.000001123 0.000000572 0.000001086 11 6 -0.000000967 0.000001352 0.000001287 12 6 -0.000000326 -0.000000049 0.000000164 13 6 0.000000191 -0.000000124 0.000000114 14 6 0.000000252 -0.000000299 -0.000000404 15 6 0.000000737 -0.000000108 -0.000000595 16 6 0.000000102 -0.000000472 -0.000000394 17 6 -0.000000117 -0.000001054 -0.000000650 18 6 -0.000000086 -0.000000622 -0.000000678 19 6 -0.000000319 -0.000000254 -0.000000139 20 6 -0.000000185 -0.000000547 -0.000000393 21 6 -0.000000380 -0.000000854 -0.000000384 22 6 -0.000000502 -0.000000709 -0.000000332 23 6 -0.000000152 -0.000000369 -0.000000181 24 6 0.000000074 -0.000000079 -0.000000088 25 6 0.000000086 -0.000000169 -0.000000207 26 6 0.000000287 0.000000357 0.000000179 27 6 0.000000595 0.000000739 0.000000226 28 6 0.000000780 0.000000978 0.000000252 29 6 0.000000560 0.000000849 0.000000387 30 6 0.000000397 0.000000469 0.000000067 31 6 0.000000210 0.000000240 -0.000000094 32 1 -0.000000953 0.000000761 0.000001237 33 1 -0.000000614 0.000000469 0.000000731 34 1 0.000000104 0.000000212 -0.000000011 35 1 0.000000157 -0.000000418 -0.000000438 36 1 -0.000000375 -0.000001293 -0.000000876 37 1 -0.000000585 -0.000001149 -0.000000545 38 1 -0.000000652 -0.000000961 -0.000000382 39 1 0.000000241 0.000000217 0.000000013 40 1 0.000000310 0.000000023 -0.000000128 41 1 0.000000569 0.000000868 0.000000383 42 1 0.000000734 0.000001031 0.000000401 43 1 0.000000313 0.000000317 0.000000072 44 1 -0.000000491 -0.000000210 0.000000182 45 1 -0.000000493 -0.000000248 0.000000100 46 1 0.000000884 0.000000093 -0.000000466 47 1 0.000000875 -0.000000347 -0.000000845 48 1 0.000000887 0.000000063 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000071 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= 5.87D-11 DEPred=-1.20D-11 R=-4.87D+00 Trust test=-4.87D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.22856716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 -0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11784 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00507 0.00000 0.00000 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D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.809916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686266 2 9 0 -2.017049 10.803561 2.800265 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083263 8.432204 4.456984 5 7 0 1.115173 11.191254 5.098503 6 7 0 2.098569 10.919097 5.979715 7 7 0 2.727767 12.578476 4.577368 8 7 0 -0.485002 7.382060 6.489161 9 7 0 3.758851 4.215557 11.981487 10 6 0 3.039449 11.775689 5.626273 11 6 0 1.508612 12.177245 4.271046 12 6 0 -0.112512 10.433356 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182036 7.279765 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697881 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799504 10.912012 23 6 0 2.015260 5.289623 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937629 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652590 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809291 10.873659 0.794001 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984011 11.826384 6.150794 33 1 0 0.881840 12.566876 3.480837 34 1 0 0.929521 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134461 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024537 6.785487 10.479744 38 1 0 0.627209 5.750505 11.978818 39 1 0 3.196446 4.971494 8.617815 40 1 0 1.520100 5.990622 7.108880 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430103 10.843366 -0.980665 43 1 0 -1.602561 11.481862 0.373418 44 1 0 -0.937596 11.088655 4.821834 45 1 0 -0.264825 10.108362 6.138164 46 1 0 -0.464713 6.500490 3.634449 47 1 0 -2.240783 6.497989 3.633350 48 1 0 -1.355312 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899465 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904230 5.598981 2.832829 0.000000 6 N 5.897995 5.201976 6.229333 3.087748 1.348211 7 N 7.617667 5.368583 5.632440 4.462113 2.190074 8 N 2.554128 5.259447 7.415672 2.773445 4.359408 9 N 9.344968 12.690848 13.175349 9.030892 10.150115 10 C 7.183262 5.873629 6.196090 4.046331 2.079169 11 C 6.594935 4.059616 5.214797 3.773702 1.345978 12 C 4.082277 3.014367 5.819785 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714101 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904096 18 C 2.541439 6.340812 8.784343 4.085920 5.319629 19 C 8.185959 11.573506 12.272710 7.996028 9.149150 20 C 3.980823 7.627111 9.487869 4.765582 6.028470 21 C 4.697830 8.716335 10.843329 6.088785 7.024715 22 C 6.071532 9.943526 11.643312 6.976339 7.934524 23 C 6.761467 10.213691 11.229750 6.781302 7.979716 24 C 6.292359 9.306078 9.926466 5.622808 7.116195 25 C 4.977434 7.985131 8.984954 4.484006 6.091849 26 C 5.256066 2.374137 3.622685 2.353699 3.021112 27 C 6.417412 3.623392 2.346040 2.642861 3.658165 28 C 7.585883 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911249 2.342795 3.606129 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695387 32 H 7.961161 6.948735 6.857892 4.775331 3.121047 33 H 6.793476 3.460637 4.977412 4.253110 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230845 10.606883 6.051085 6.828128 37 H 4.422072 8.723784 11.369348 6.590003 7.276462 38 H 6.770048 10.806077 12.691777 7.998592 8.785135 39 H 7.118075 9.748714 9.769025 5.809869 7.443297 40 H 4.919147 7.364778 7.974888 3.631074 5.590362 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861472 4.503951 2.591667 5.984008 6.127530 43 H 7.349195 2.553719 4.506499 5.761040 5.458659 44 H 4.156940 2.309380 6.129584 3.357636 2.073869 45 H 3.483360 3.833427 6.766256 2.730057 2.039104 46 H 4.209355 4.649950 5.476541 2.608508 5.161662 47 H 3.466503 4.391132 6.573763 3.933046 5.952802 48 H 4.608314 3.474438 4.879196 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401528 0.000000 9 N 9.149603 11.217064 7.629068 0.000000 10 C 1.320578 1.357135 5.698272 9.902620 0.000000 11 C 2.202393 1.319529 5.646974 11.309418 2.083590 12 C 2.426118 3.598539 3.370293 10.045090 3.464985 13 C 3.299058 4.401200 2.971500 10.015628 4.285086 14 C 4.598567 5.887864 2.477497 10.048368 5.715634 15 C 5.728484 6.915859 3.170399 10.356447 6.767156 16 C 4.683769 6.410879 1.303407 8.889194 5.954825 17 C 5.986430 8.013306 2.305159 7.757095 7.302858 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212903 10.341292 6.483990 1.162038 9.051954 20 C 5.586508 7.825182 2.460862 5.391117 6.800047 21 C 6.496909 8.754510 3.730217 4.829993 7.667266 22 C 7.223560 9.472731 4.874598 3.508028 8.282055 23 C 7.153948 9.352104 5.086559 2.591445 8.114432 24 C 6.333343 8.483464 4.247802 3.510765 7.293815 25 C 5.497774 7.681054 2.867047 4.833027 6.595668 26 C 4.046133 4.374283 4.428894 11.355114 4.672012 27 C 4.424980 4.466744 5.189292 11.529597 4.794664 28 C 5.516545 5.054135 6.538650 12.845460 5.653722 29 C 6.208662 5.531385 7.209826 13.931131 6.336011 30 C 5.945531 5.452618 6.688144 13.797031 6.243181 31 C 4.932889 4.895909 5.361837 12.574545 5.461995 32 H 2.099364 2.149293 6.311781 9.590222 1.081614 33 H 3.231099 2.147082 6.148218 12.258987 3.143907 34 H 3.201827 4.964688 1.937979 8.169618 4.325848 35 H 5.080486 6.137188 3.321330 10.944400 6.141039 36 H 6.853717 8.903587 3.348550 7.711438 8.154750 37 H 6.862273 9.081660 4.070842 5.633877 8.060663 38 H 8.054097 10.286641 5.833980 3.487585 9.081661 39 H 6.598401 8.626184 4.888257 3.493139 7.434451 40 H 5.089155 7.160086 2.518052 5.648465 6.162268 41 H 4.207387 4.510708 4.934044 10.724499 4.581886 42 H 7.157961 6.259520 8.283498 14.934048 7.164464 43 H 6.741338 6.134126 7.447122 14.706842 7.016201 44 H 3.253880 3.964115 4.089458 10.979832 4.115340 45 H 2.503603 4.182482 2.757607 9.222772 3.736340 46 H 5.620923 6.929858 2.987801 9.629768 6.638844 47 H 6.624319 7.908854 3.466988 10.530741 7.727012 48 H 6.082194 6.931855 4.177763 11.319921 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654103 4.379654 4.269154 3.668531 4.344413 19 C 10.347418 8.967275 8.931531 8.917521 9.256031 20 C 7.363529 5.360689 5.283152 4.931260 5.474572 21 C 8.356898 6.405050 6.528733 6.143631 6.764494 22 C 9.233425 7.485474 7.595822 7.341337 7.878814 23 C 9.229294 7.676555 7.630752 7.540171 7.927119 24 C 8.337926 6.830246 6.598503 6.595054 6.865486 25 C 7.362402 5.630371 5.342174 5.233173 5.556339 26 C 3.298434 2.513576 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719047 3.806486 4.768241 4.659180 29 C 4.692152 5.078044 4.349579 5.121794 5.098810 30 C 4.377425 4.391279 3.848008 4.420007 4.640087 31 C 3.687258 3.108498 2.562035 3.122627 3.617299 32 H 3.127963 4.450961 5.212202 6.617678 7.616828 33 H 1.081244 2.861085 3.568696 4.865852 5.897357 34 H 4.335534 2.645418 1.922151 2.490587 3.086363 35 H 4.918218 2.741259 2.168083 1.093866 2.154942 36 H 8.121795 5.739947 5.873587 4.948500 5.670583 37 H 8.604408 6.557638 6.819665 6.309631 7.042763 38 H 10.074204 8.348351 8.558690 8.273510 8.858485 39 H 8.582892 7.287341 6.940340 7.071508 7.207836 40 H 6.806448 5.139056 4.622435 4.606706 4.783146 41 H 3.970074 3.816286 2.721735 3.860952 3.815910 42 H 5.524752 6.125768 5.433381 6.173122 6.063914 43 H 5.035322 5.072338 4.697070 5.094413 5.353370 44 H 2.733555 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975478 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241348 5.754903 10.299054 6.765070 27 C 4.871047 7.235787 6.555914 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573443 8.982844 8.551300 12.920845 9.549411 30 C 5.867106 8.209154 7.960240 12.736002 9.093682 31 C 4.524969 6.847030 6.606920 11.493038 7.764081 32 H 6.734755 7.891972 7.002997 8.833024 7.088811 33 H 5.726393 7.627613 7.211637 11.268001 8.068060 34 H 2.449423 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049925 9.628218 13.939478 10.620298 43 H 6.511048 8.766987 8.659816 13.627683 9.867905 44 H 3.387560 5.143028 5.010752 9.886220 6.130934 45 H 2.546515 3.913570 3.528527 8.130971 4.476563 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481632 4.391712 9.422112 5.575193 48 H 3.434142 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037085 7.928971 6.716753 27 C 8.706957 9.616775 9.374743 8.153601 7.066754 28 C 10.089819 11.000325 10.734775 9.492229 8.429254 29 C 10.846845 11.857048 11.718214 10.530604 9.386338 30 C 10.325543 11.435319 11.459013 10.365925 9.133222 31 C 8.970777 10.103980 10.188217 9.146912 7.882890 32 H 7.861703 8.307917 8.037746 7.274540 6.769167 33 H 9.091118 10.051064 10.100856 9.189829 8.135192 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249264 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410335 6.424789 42 H 11.924520 12.923858 12.756460 11.548450 10.425888 43 H 11.052980 12.214998 12.322074 11.275177 10.009878 44 H 7.096877 8.254970 8.566857 7.787644 6.550964 45 H 5.418803 6.521239 6.821033 6.100088 4.907614 46 H 6.437411 7.422767 7.300723 6.143308 4.914378 47 H 6.772022 7.925766 8.079172 7.113920 5.803920 48 H 7.827755 8.929297 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636813 6.471276 7.242280 7.251114 33 H 3.123098 3.608471 4.018146 4.037123 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994121 5.048806 4.095585 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338196 9.148774 10.518085 11.161021 10.515375 38 H 10.058906 10.640921 12.026485 12.853666 12.385893 39 H 8.153795 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129889 7.470269 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035607 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320655 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956616 4.914224 0.000000 35 H 2.824334 7.117138 4.793909 3.491829 0.000000 36 H 7.844008 8.692570 8.555325 5.240097 5.202169 37 H 9.137880 8.320818 9.275961 5.648730 6.813213 38 H 11.038850 9.063679 10.896946 7.035373 8.940038 39 H 9.445035 7.327754 9.457050 5.023224 8.080632 40 H 7.124018 6.406630 7.537718 2.760453 5.623169 41 H 3.368442 5.282094 4.153951 3.166231 4.518356 42 H 3.389593 8.028343 4.804118 6.929047 6.056314 43 H 2.135144 8.044039 4.123779 6.554277 4.566897 44 H 2.794776 5.150979 2.700695 3.634142 2.571260 45 H 4.099360 4.583052 3.797436 2.546993 3.019467 46 H 4.247883 7.381618 6.215935 2.660788 3.061638 47 H 4.429021 8.571895 6.826817 3.898463 2.516649 48 H 3.068105 7.874333 5.718268 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348749 5.443077 42 H 11.085500 12.244319 13.925669 11.587163 9.496207 43 H 9.711953 11.159207 13.134140 11.549262 9.234240 44 H 6.034594 7.108922 9.064595 8.301774 6.104162 45 H 4.819506 5.519781 7.341653 6.672067 4.591735 46 H 5.809218 6.874059 8.448861 6.369918 4.033747 47 H 5.372332 6.959528 8.856125 7.532500 5.145967 48 H 6.701108 8.107867 9.919502 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514997 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400043 6.061608 4.762853 4.396053 47 H 4.894153 6.877867 5.989447 4.917826 4.818019 48 H 3.550423 5.136696 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152445350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000013 -0.000001021 -0.000000739 2 9 0.000000049 -0.000000214 -0.000000101 3 9 0.000001003 0.000001341 0.000000484 4 8 0.000000311 0.000000311 0.000000129 5 7 -0.000001307 0.000001015 0.000001093 6 7 -0.000000357 -0.000000146 0.000000049 7 7 -0.000001132 0.000001334 0.000001885 8 7 0.000000024 -0.000000304 -0.000000592 9 7 -0.000000312 -0.000000187 -0.000000022 10 6 -0.000000504 0.000000753 0.000001036 11 6 -0.000000193 -0.000000682 0.000000049 12 6 -0.000000510 0.000000012 0.000000292 13 6 0.000000023 0.000000302 -0.000000068 14 6 0.000000277 -0.000000181 -0.000000342 15 6 0.000000776 -0.000000077 -0.000000522 16 6 0.000000066 -0.000000530 -0.000000579 17 6 -0.000000368 -0.000001009 -0.000000746 18 6 -0.000000158 -0.000000671 -0.000000258 19 6 -0.000000115 -0.000000265 0.000000034 20 6 -0.000000099 -0.000000578 -0.000000315 21 6 -0.000000426 -0.000000812 -0.000000440 22 6 -0.000000371 -0.000000768 -0.000000339 23 6 -0.000000278 -0.000000355 -0.000000157 24 6 0.000000052 -0.000000100 -0.000000092 25 6 0.000000090 -0.000000198 -0.000000220 26 6 0.000000244 0.000000381 0.000000079 27 6 0.000000433 0.000000775 0.000000370 28 6 0.000000598 0.000000999 0.000000495 29 6 0.000000650 0.000000841 0.000000236 30 6 0.000000337 0.000000434 0.000000217 31 6 0.000000254 0.000000189 0.000000165 32 1 -0.000000964 0.000000833 0.000001290 33 1 -0.000000587 0.000000419 0.000000752 34 1 0.000000216 0.000000122 0.000000082 35 1 0.000000159 -0.000000411 -0.000000464 36 1 -0.000000320 -0.000001315 -0.000000843 37 1 -0.000000589 -0.000001094 -0.000000557 38 1 -0.000000623 -0.000000939 -0.000000372 39 1 0.000000229 0.000000190 0.000000028 40 1 0.000000271 0.000000038 -0.000000207 41 1 0.000000586 0.000000887 0.000000336 42 1 0.000000742 0.000001042 0.000000365 43 1 0.000000294 0.000000326 0.000000074 44 1 -0.000000538 -0.000000217 0.000000099 45 1 -0.000000581 -0.000000277 0.000000157 46 1 0.000000860 0.000000085 -0.000000496 47 1 0.000000872 -0.000000344 -0.000000838 48 1 0.000000903 0.000000068 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000096 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= 3.00D-11 DEPred=-1.81D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.50185508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 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0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.818103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973206 6.686265 2 9 0 -2.017048 10.803557 2.800268 3 9 0 2.367687 9.393048 -0.053799 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115169 11.191254 5.098503 6 7 0 2.098574 10.919090 5.979703 7 7 0 2.727749 12.578498 4.577381 8 7 0 -0.485002 7.382055 6.489158 9 7 0 3.758848 4.215551 11.981486 10 6 0 3.039443 11.775700 5.626273 11 6 0 1.508602 12.177249 4.271048 12 6 0 -0.112514 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335514 4.372090 15 6 0 -1.352997 7.109449 3.452106 16 6 0 -1.469536 7.890081 5.802521 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373154 10.060943 22 6 0 0.817162 5.799527 10.912015 23 6 0 2.015258 5.289619 10.393450 24 6 0 2.268002 5.364656 9.017973 25 6 0 1.329340 5.937601 8.174888 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305666 1.964307 28 6 0 1.282523 9.740935 0.652593 29 6 0 0.310025 10.521390 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984004 11.826400 6.150794 33 1 0 0.881825 12.566883 3.480844 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964075 4.134456 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024514 6.785534 10.479748 38 1 0 0.627230 5.750549 11.978823 39 1 0 3.196422 4.971443 8.617809 40 1 0 1.520078 5.990575 7.108873 41 1 0 1.954793 8.699939 2.408056 42 1 0 0.430105 10.843371 -0.980662 43 1 0 -1.602561 11.481862 0.373422 44 1 0 -0.937599 11.088650 4.821833 45 1 0 -0.264827 10.108358 6.138165 46 1 0 -0.464707 6.500486 3.634450 47 1 0 -2.240777 6.497985 3.633344 48 1 0 -1.355302 7.415909 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431362 3.904225 5.598978 2.832830 0.000000 6 N 5.897994 5.201970 6.229316 3.087739 1.348211 7 N 7.617660 5.368579 5.632456 4.462127 2.190075 8 N 2.554128 5.259443 7.415673 2.773447 4.359411 9 N 9.344968 12.690845 13.175352 9.030893 10.150120 10 C 7.183260 5.873624 6.196088 4.046336 2.079170 11 C 6.594926 4.059610 5.214797 3.773706 1.345978 12 C 4.082270 3.014363 5.819784 2.420189 1.442809 13 C 4.030445 2.884040 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841393 15 C 3.714105 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219198 7.160983 2.936183 4.251363 17 C 1.713962 6.321449 9.527365 4.987029 5.904092 18 C 2.541438 6.340807 8.784344 4.085921 5.319628 19 C 8.185959 11.573503 12.272712 7.996028 9.149154 20 C 3.980823 7.627107 9.487870 4.765583 6.028471 21 C 4.697831 8.716322 10.843323 6.088777 7.024697 22 C 6.071533 9.943515 11.643307 6.976333 7.934510 23 C 6.761467 10.213687 11.229752 6.781303 7.979719 24 C 6.292358 9.306081 9.926476 5.622817 7.116215 25 C 4.977433 7.985135 8.984963 4.484016 6.091871 26 C 5.256063 2.374137 3.622685 2.353698 3.021110 27 C 6.417410 3.623391 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028135 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791649 4.725792 31 C 5.591023 1.354064 4.064782 3.681009 3.695382 32 H 7.961160 6.948731 6.857890 4.775337 3.121049 33 H 6.793465 3.460630 4.977420 4.253117 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280769 6.221133 3.353832 4.118529 36 H 2.449562 7.230838 10.606883 6.051085 6.828122 37 H 4.422073 8.723763 11.369335 6.589989 7.276429 38 H 6.770050 10.806061 12.691768 7.998581 8.785110 39 H 7.118073 9.748723 9.769042 5.809884 7.443331 40 H 4.919144 7.364789 7.974906 3.631097 5.590402 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127526 43 H 7.349189 2.553719 4.506500 5.761039 5.458654 44 H 4.156932 2.309375 6.129581 3.357636 2.073868 45 H 3.483352 3.833423 6.766256 2.730059 2.039105 46 H 4.209357 4.649950 5.476545 2.608508 5.161663 47 H 3.466509 4.391130 6.573763 3.933046 5.952801 48 H 4.608318 3.474440 4.879194 3.346271 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409652 6.401537 0.000000 9 N 9.149610 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902633 0.000000 11 C 2.202392 1.319530 5.646977 11.309425 2.083591 12 C 2.426119 3.598539 3.370294 10.045091 3.464987 13 C 3.299052 4.401208 2.971500 10.015628 4.285088 14 C 4.598565 5.887869 2.477496 10.048368 5.715637 15 C 5.728478 6.915868 3.170396 10.356444 6.767158 16 C 4.683770 6.410883 1.303407 8.889194 5.954829 17 C 5.986431 8.013301 2.305159 7.757095 7.302858 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212908 10.341305 6.483990 1.162038 9.051966 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496894 8.754492 3.730215 4.829993 7.667251 22 C 7.223548 9.472718 4.874596 3.508029 8.282043 23 C 7.153953 9.352115 5.086559 2.591445 8.114442 24 C 6.333367 8.483499 4.247803 3.510765 7.293849 25 C 5.497799 7.681089 2.867049 4.833027 6.595703 26 C 4.046122 4.374290 4.428893 11.355114 4.672011 27 C 4.424965 4.466758 5.189292 11.529598 4.794663 28 C 5.516530 5.054147 6.538650 12.845462 5.653719 29 C 6.208649 5.531392 7.209826 13.931132 6.336007 30 C 5.945520 5.452619 6.688142 13.797031 6.243176 31 C 4.932880 4.895910 5.361835 12.574544 5.461991 32 H 2.099364 2.149293 6.311791 9.590240 1.081614 33 H 3.231098 2.147082 6.148220 12.258994 3.143907 34 H 3.201822 4.964701 1.937982 8.169617 4.325855 35 H 5.080485 6.137189 3.321331 10.944400 6.141041 36 H 6.853718 8.903579 3.348550 7.711437 8.154748 37 H 6.862243 9.081622 4.070838 5.633878 8.060628 38 H 8.054074 10.286613 5.833978 3.487586 9.081636 39 H 6.598438 8.626239 4.888260 3.493139 7.434503 40 H 5.089199 7.160143 2.518056 5.648466 6.162324 41 H 4.207371 4.510726 4.934046 10.724501 4.581888 42 H 7.157947 6.259526 8.283498 14.934049 7.164459 43 H 6.741328 6.134123 7.447119 14.706840 7.016195 44 H 3.253883 3.964111 4.089458 10.979833 4.115340 45 H 2.503610 4.182481 2.757609 9.222773 3.736344 46 H 5.620915 6.929872 2.987797 9.629764 6.638849 47 H 6.624314 7.908862 3.466987 10.530740 7.727016 48 H 6.082185 6.931863 4.177760 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967275 8.931531 8.917520 9.256028 20 C 7.363530 5.360687 5.283151 4.931260 5.474572 21 C 8.356880 6.405034 6.528723 6.143629 6.764496 22 C 9.233410 7.485461 7.595814 7.341335 7.878815 23 C 9.229298 7.676555 7.630752 7.540171 7.927116 24 C 8.337950 6.830258 6.598511 6.595055 6.865480 25 C 7.362425 5.630385 5.342183 5.233175 5.556333 26 C 3.298432 2.513575 1.523527 2.534454 2.996351 27 C 3.698461 3.578583 2.531648 3.620542 3.664088 28 C 4.368062 4.719045 3.806485 4.768240 4.659180 29 C 4.692148 5.078042 4.349578 5.121793 5.098811 30 C 4.377420 4.391276 3.848007 4.420005 4.640087 31 C 3.687253 3.108495 2.562034 3.122625 3.617299 32 H 3.127964 4.450962 5.212205 6.617682 7.616832 33 H 1.081244 2.861084 3.568699 4.865852 5.897359 34 H 4.335538 2.645419 1.922152 2.490590 3.086363 35 H 4.918215 2.741259 2.168083 1.093867 2.154941 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604372 6.557610 6.819649 6.309626 7.042768 38 H 10.074179 8.348330 8.558678 8.273507 8.858488 39 H 8.582931 7.287363 6.940353 7.071511 7.207828 40 H 6.806490 5.139084 4.622453 4.606710 4.783135 41 H 3.970077 3.816286 2.721735 3.860953 3.815911 42 H 5.524749 6.125766 5.433380 6.173121 6.063915 43 H 5.035315 5.072335 4.697069 5.094411 5.353371 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171882 1.093110 48 H 5.861842 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125459 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920845 9.549410 30 C 5.867104 8.209150 7.960237 12.736001 9.093679 31 C 4.524967 6.847026 6.606917 11.493036 7.764078 32 H 6.734761 7.891974 7.003004 8.833039 7.088820 33 H 5.726391 7.627605 7.211634 11.268006 8.068060 34 H 2.449426 4.198630 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490676 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776350 6.912613 42 H 7.638202 10.049923 9.628216 13.939479 10.620298 43 H 6.511045 8.766981 8.659812 13.627681 9.867902 44 H 3.387558 5.143021 5.010748 9.886220 6.130931 45 H 2.546514 3.913564 3.528524 8.130971 4.476560 46 H 2.764270 4.797623 4.187032 8.566516 5.081473 47 H 2.690367 4.481638 4.391714 9.422111 5.575195 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037084 7.928978 6.716760 27 C 8.706949 9.616768 9.374744 8.153610 7.066763 28 C 10.089811 11.000318 10.734776 9.492238 8.429263 29 C 10.846836 11.857041 11.718214 10.530611 9.386346 30 C 10.325533 11.435310 11.459011 10.365931 9.133229 31 C 8.970766 10.103971 10.188215 9.146917 7.882897 32 H 7.861688 8.307907 8.037760 7.274580 6.769206 33 H 9.091100 10.051049 10.100859 9.189851 8.135214 34 H 5.119821 6.011380 5.855897 4.737736 3.548393 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929320 4.249267 5.271652 5.283892 4.287886 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261544 9.056705 8.683343 7.410346 6.424800 42 H 11.924512 12.923851 12.756460 11.548458 10.425896 43 H 11.052969 12.214988 12.322072 11.275183 10.009883 44 H 7.096861 8.254957 8.566857 7.787655 6.550977 45 H 5.418785 6.521225 6.821033 6.100101 4.907630 46 H 6.437413 7.422768 7.300719 6.143300 4.914369 47 H 6.772031 7.925773 8.079171 7.113912 5.803912 48 H 7.827755 8.929297 8.928941 7.816092 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636813 6.471274 7.242276 7.251109 33 H 3.123102 3.608479 4.018152 4.037126 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148760 10.518070 11.161005 10.515357 38 H 10.058894 10.640911 12.026474 12.853654 12.385880 39 H 8.153808 8.194050 9.479227 10.610479 10.587437 40 H 5.895925 6.129907 7.470287 8.476707 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730377 3.975647 4.912010 4.967089 4.035602 45 H 3.459160 4.487458 5.711462 6.131593 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663566 3.188116 3.927908 4.238667 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914230 0.000000 35 H 2.824331 7.117140 4.793905 3.491832 0.000000 36 H 7.844003 8.692570 8.555315 5.240099 5.202170 37 H 9.137862 8.320783 9.275925 5.648717 6.813207 38 H 11.038836 9.063654 10.896920 7.035363 8.940034 39 H 9.445046 7.327816 9.457086 5.023236 8.080636 40 H 7.124032 6.406692 7.537757 2.760475 5.623174 41 H 3.368442 5.282097 4.153961 3.166231 4.518356 42 H 3.389593 8.028338 4.804120 6.929047 6.056311 43 H 2.135144 8.044032 4.123774 6.554277 4.566893 44 H 2.794772 5.150979 2.700690 3.634144 2.571259 45 H 4.099358 4.583055 3.797434 2.546996 3.019468 46 H 4.247885 7.381625 6.215940 2.660787 3.061639 47 H 4.429020 8.571900 6.826816 3.898464 2.516648 48 H 3.068106 7.874335 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814388 10.102520 7.348766 5.443097 42 H 11.085497 12.244303 13.925658 11.587178 9.496222 43 H 9.711948 11.159188 13.134126 11.549274 9.234252 44 H 6.034587 7.108893 9.064575 8.301794 6.104186 45 H 4.819499 5.519749 7.341632 6.672090 4.591764 46 H 5.809220 6.874063 8.448864 6.369907 4.033732 47 H 5.372339 6.959542 8.856136 7.532487 5.145949 48 H 6.701112 8.107869 9.919504 8.081774 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966550 4.514992 0.000000 45 H 4.563340 7.190331 6.075221 1.773788 0.000000 46 H 3.492222 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877866 5.989445 4.917823 4.818018 48 H 3.550420 5.136696 4.551163 4.417389 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153881978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000270 -0.000000975 -0.000000810 2 9 -0.000000085 -0.000000099 -0.000000159 3 9 0.000000789 0.000001404 0.000000629 4 8 0.000000088 0.000000400 0.000000161 5 7 0.000000475 -0.000000793 -0.000000200 6 7 -0.000001252 0.000001055 0.000001680 7 7 -0.000000398 -0.000000139 0.000000004 8 7 0.000000120 -0.000000448 0.000000001 9 7 -0.000000163 -0.000000194 0.000000104 10 6 -0.000001242 0.000000505 0.000001130 11 6 -0.000001383 0.000002088 0.000001944 12 6 -0.000000243 -0.000000119 0.000000089 13 6 0.000000194 -0.000000177 0.000000122 14 6 0.000000241 -0.000000328 -0.000000397 15 6 0.000000724 -0.000000131 -0.000000630 16 6 0.000000082 -0.000000441 -0.000000341 17 6 0.000000004 -0.000001056 -0.000000662 18 6 0.000000021 -0.000000664 -0.000000736 19 6 -0.000000465 -0.000000219 -0.000000251 20 6 -0.000000178 -0.000000533 -0.000000467 21 6 -0.000000374 -0.000000858 -0.000000440 22 6 -0.000000525 -0.000000693 -0.000000305 23 6 -0.000000073 -0.000000385 -0.000000190 24 6 0.000000051 -0.000000060 -0.000000125 25 6 0.000000059 -0.000000154 -0.000000155 26 6 0.000000326 0.000000342 0.000000145 27 6 0.000000595 0.000000746 0.000000219 28 6 0.000000799 0.000000959 0.000000258 29 6 0.000000551 0.000000857 0.000000391 30 6 0.000000385 0.000000483 0.000000056 31 6 0.000000160 0.000000228 -0.000000072 32 1 -0.000000928 0.000000733 0.000001224 33 1 -0.000000575 0.000000474 0.000000782 34 1 0.000000073 0.000000231 -0.000000025 35 1 0.000000185 -0.000000442 -0.000000421 36 1 -0.000000409 -0.000001292 -0.000000849 37 1 -0.000000598 -0.000001162 -0.000000531 38 1 -0.000000666 -0.000000966 -0.000000379 39 1 0.000000228 0.000000233 0.000000017 40 1 0.000000316 0.000000015 -0.000000080 41 1 0.000000558 0.000000875 0.000000377 42 1 0.000000732 0.000001035 0.000000396 43 1 0.000000317 0.000000320 0.000000062 44 1 -0.000000435 -0.000000226 0.000000225 45 1 -0.000000446 -0.000000223 0.000000074 46 1 0.000000880 0.000000096 -0.000000462 47 1 0.000000875 -0.000000355 -0.000000852 48 1 0.000000882 0.000000054 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000967 RMS 0.000000134 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= -3.27D-11 DEPred=-3.82D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.97303062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Quartic linear search produced a step of -0.27053. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R34 2.64788 -0.00000 0.00000 -0.00000 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1.86111 -0.00000 -0.00000 0.00000 -0.00000 1.86111 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 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-0.00000 -0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 -0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.948416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973195 6.686259 2 9 0 -2.017048 10.803556 2.800269 3 9 0 2.367694 9.393061 -0.053795 4 8 0 1.083269 8.432204 4.456984 5 7 0 1.115162 11.191258 5.098504 6 7 0 2.098577 10.919090 5.979692 7 7 0 2.727732 12.578512 4.577377 8 7 0 -0.484998 7.382052 6.489156 9 7 0 3.758841 4.215548 11.981493 10 6 0 3.039441 11.775703 5.626257 11 6 0 1.508579 12.177270 4.271062 12 6 0 -0.112516 10.433349 5.107236 13 6 0 -0.056899 9.194240 4.173446 14 6 0 -1.349249 8.335508 4.372088 15 6 0 -1.352986 7.109443 3.452104 16 6 0 -1.469533 7.890075 5.802519 17 6 0 -2.182035 7.279757 8.045872 18 6 0 -0.861745 7.036271 7.768032 19 6 0 2.977914 4.697873 11.268858 20 6 0 0.125391 6.445010 8.681238 21 6 0 -0.112195 6.373191 10.060947 22 6 0 0.817176 5.799564 10.912021 23 6 0 2.015254 5.289616 10.393452 24 6 0 2.267982 5.364614 9.017971 25 6 0 1.329323 5.937559 8.174884 26 6 0 0.057233 9.651104 2.724520 27 6 0 1.174580 9.305673 1.964309 28 6 0 1.282527 9.740944 0.652596 29 6 0 0.310029 10.521398 0.047570 30 6 0 -0.809288 10.873664 0.794007 31 6 0 -0.914872 10.437471 2.104079 32 1 0 3.984010 11.826397 6.150765 33 1 0 0.881790 12.566912 3.480870 34 1 0 0.929529 8.011448 5.323503 35 1 0 -2.212377 8.964065 4.134451 36 1 0 -2.732090 7.071769 8.952303 37 1 0 -1.024482 6.785604 10.479753 38 1 0 0.627258 5.750617 11.978833 39 1 0 3.196389 4.971370 8.617805 40 1 0 1.520048 5.990504 7.108865 41 1 0 1.954798 8.699946 2.408058 42 1 0 0.430109 10.843381 -0.980658 43 1 0 -1.602560 11.481866 0.373424 44 1 0 -0.937604 11.088644 4.821838 45 1 0 -0.264826 10.108354 6.138168 46 1 0 -0.464697 6.500480 3.634455 47 1 0 -2.240767 6.497979 3.633334 48 1 0 -1.355282 7.415903 2.403190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904221 5.598976 2.832834 0.000000 6 N 5.898003 5.201966 6.229298 3.087732 1.348211 7 N 7.617662 5.368568 5.632448 4.462132 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344967 12.690847 13.175358 9.030897 10.150128 10 C 7.183267 5.873616 6.196064 4.046331 2.079169 11 C 6.594924 4.059602 5.214814 3.773722 1.345978 12 C 4.082270 3.014365 5.819784 2.420189 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001305 5.875587 2.435919 3.841395 15 C 3.714106 3.809505 5.599079 2.948698 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251365 17 C 1.713963 6.321450 9.527365 4.987029 5.904095 18 C 2.541439 6.340807 8.784345 4.085921 5.319630 19 C 8.185958 11.573505 12.272718 7.996032 9.149162 20 C 3.980823 7.627107 9.487872 4.765584 6.028474 21 C 4.697831 8.716309 10.843314 6.088765 7.024672 22 C 6.071533 9.943505 11.643300 6.976324 7.934491 23 C 6.761465 10.213689 11.229757 6.781306 7.979726 24 C 6.292356 9.306095 9.926493 5.622833 7.116249 25 C 4.977431 7.985150 8.984980 4.484036 6.091908 26 C 5.256063 2.374137 3.622685 2.353699 3.021107 27 C 6.417411 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028136 4.679479 29 C 7.827602 3.615557 2.348916 4.940199 5.158381 30 C 6.911244 2.342795 3.606130 4.791650 4.725788 31 C 5.591024 1.354064 4.064782 3.681010 3.695378 32 H 7.961171 6.948721 6.857854 4.775326 3.121048 33 H 6.793458 3.460622 4.977459 4.253141 2.136264 34 H 4.123367 4.779633 5.735198 0.975462 3.193161 35 H 2.838204 2.280772 6.221132 3.353831 4.118532 36 H 2.449563 7.230840 10.606884 6.051086 6.828126 37 H 4.422074 8.723737 11.369314 6.589966 7.276380 38 H 6.770050 10.806044 12.691755 7.998566 8.785076 39 H 7.118071 9.748746 9.769070 5.809912 7.443386 40 H 4.919140 7.364816 7.974935 3.631136 5.590468 41 H 6.557862 4.511603 2.590677 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127522 43 H 7.349189 2.553719 4.506499 5.761040 5.458649 44 H 4.156928 2.309376 6.129584 3.357636 2.073867 45 H 3.483356 3.833427 6.766255 2.730059 2.039105 46 H 4.209354 4.649959 5.476554 2.608507 5.161666 47 H 3.466513 4.391131 6.573761 3.933045 5.952802 48 H 4.608322 3.474449 4.879188 3.346262 5.255580 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401542 0.000000 9 N 9.149621 11.217098 7.629068 0.000000 10 C 1.320578 1.357134 5.698284 9.902651 0.000000 11 C 2.202393 1.319530 5.646983 11.309440 2.083590 12 C 2.426119 3.598539 3.370292 10.045091 3.464986 13 C 3.299046 4.401207 2.971500 10.015630 4.285082 14 C 4.598564 5.887869 2.477496 10.048368 5.715635 15 C 5.728472 6.915866 3.170395 10.356441 6.767151 16 C 4.683773 6.410885 1.303407 8.889194 5.954832 17 C 5.986441 8.013306 2.305159 7.757093 7.302868 18 C 5.199803 7.333557 1.377326 6.859995 6.501436 19 C 8.212920 10.341324 6.483990 1.162038 9.051984 20 C 5.586519 7.825196 2.460862 5.391116 6.800065 21 C 6.496872 8.754469 3.730210 4.829993 7.667230 22 C 7.223531 9.472702 4.874593 3.508029 8.282029 23 C 7.153964 9.352131 5.086559 2.591445 8.114458 24 C 6.333407 8.483547 4.247807 3.510765 7.293897 25 C 5.497842 7.681137 2.867054 4.833027 6.595751 26 C 4.046111 4.374284 4.428893 11.355118 4.671997 27 C 4.424950 4.466752 5.189293 11.529603 4.794644 28 C 5.516513 5.054138 6.538651 12.845467 5.653697 29 C 6.208634 5.531379 7.209827 13.931136 6.335986 30 C 5.945509 5.452605 6.688143 13.797034 6.243159 31 C 4.932871 4.895899 5.361836 12.574547 5.461977 32 H 2.099364 2.149293 6.311795 9.590261 1.081614 33 H 3.231099 2.147082 6.148225 12.259008 3.143907 34 H 3.201818 4.964706 1.937982 8.169620 4.325853 35 H 5.080488 6.137188 3.321331 10.944401 6.141040 36 H 6.853731 8.903586 3.348550 7.711431 8.154762 37 H 6.862197 9.081571 4.070829 5.633879 8.060582 38 H 8.054041 10.286578 5.833973 3.487586 9.081603 39 H 6.598499 8.626314 4.888266 3.493138 7.434577 40 H 5.089272 7.160222 2.518066 5.648465 6.162403 41 H 4.207355 4.510725 4.934047 10.724507 4.581870 42 H 7.157932 6.259512 8.283499 14.934054 7.164437 43 H 6.741318 6.134108 7.447120 14.706843 7.016179 44 H 3.253885 3.964108 4.089453 10.979831 4.115340 45 H 2.503613 4.182481 2.757607 9.222771 3.736346 46 H 5.620909 6.929875 2.987792 9.629757 6.638842 47 H 6.624313 7.908860 3.466991 10.530742 7.727011 48 H 6.082173 6.931855 4.177758 11.319912 6.979226 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789209 2.543794 1.564305 0.000000 15 C 5.877254 3.914918 2.558624 1.532847 0.000000 16 C 5.440088 2.965326 2.519973 1.503001 2.479399 17 C 7.201073 4.781593 4.814264 3.912139 4.671085 18 C 6.654105 4.379649 4.269152 3.668531 4.344412 19 C 10.347438 8.967276 8.931533 8.917520 9.256026 20 C 7.363536 5.360685 5.283151 4.931260 5.474570 21 C 8.356854 6.405009 6.528709 6.143623 6.764498 22 C 9.233391 7.485441 7.595803 7.341331 7.878817 23 C 9.229310 7.676554 7.630753 7.540171 7.927114 24 C 8.337993 6.830278 6.598525 6.595059 6.865473 25 C 7.362470 5.630408 5.342199 5.233180 5.556325 26 C 3.298440 2.513575 1.523527 2.534455 2.996353 27 C 3.698477 3.578583 2.531648 3.620543 3.664088 28 C 4.368075 4.719046 3.806485 4.768240 4.659181 29 C 4.692155 5.078043 4.349579 5.121794 5.098814 30 C 4.377420 4.391277 3.848008 4.420007 4.640091 31 C 3.687252 3.108496 2.562035 3.122627 3.617303 32 H 3.127963 4.450961 5.212195 6.617677 7.616820 33 H 1.081244 2.861084 3.568713 4.865859 5.897373 34 H 4.335551 2.645418 1.922152 2.490589 3.086360 35 H 4.918217 2.741263 2.168084 1.093867 2.154941 36 H 8.121787 5.739942 5.873586 4.948500 5.670585 37 H 8.604319 6.557565 6.819623 6.309616 7.042772 38 H 10.074142 8.348299 8.558661 8.273501 8.858492 39 H 8.582999 7.287398 6.940378 7.071518 7.207818 40 H 6.806566 5.139130 4.622486 4.606719 4.783122 41 H 3.970097 3.816286 2.721735 3.860952 3.815909 42 H 5.524755 6.125767 5.433381 6.173121 6.063917 43 H 5.035310 5.072336 4.697070 5.094413 5.353376 44 H 2.733546 1.091619 2.187423 2.819837 4.228800 45 H 3.303250 1.091623 2.176918 2.727269 4.170432 46 H 6.043594 4.214330 2.777257 2.166532 1.092312 47 H 6.835103 4.710518 3.511528 2.171882 1.093110 48 H 5.861847 4.238079 2.825259 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736331 6.608997 5.697970 0.000000 20 C 3.594304 2.534701 1.469004 4.229084 0.000000 21 C 4.719907 3.027644 2.501791 3.716788 1.401856 22 C 5.975474 4.404662 3.772650 2.451498 2.423130 23 C 6.323196 5.204712 4.268578 1.429408 2.799678 24 C 5.539505 4.941194 3.761911 2.452557 2.423085 25 C 4.156204 3.761353 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299057 6.765070 27 C 4.871047 7.235786 6.555914 10.538428 7.375725 28 C 6.125460 8.527671 7.908388 11.874844 8.755640 29 C 6.573442 8.982842 8.551299 12.920850 9.549411 30 C 5.867105 8.209151 7.960237 12.736004 9.093680 31 C 4.524968 6.847026 6.606917 11.493039 7.764079 32 H 6.734764 7.891988 7.003014 8.833061 7.088833 33 H 5.726393 7.627599 7.211634 11.268020 8.068063 34 H 2.449426 4.198630 3.183607 7.107947 3.791405 35 H 2.118424 4.258759 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214034 6.603481 2.937942 37 H 4.826432 2.740053 2.728140 4.582629 2.161682 38 H 6.864450 5.069376 4.647674 2.671689 3.407078 39 H 6.181869 5.880748 4.631887 2.674063 3.406856 40 H 3.775250 4.030580 2.683481 4.593670 2.150349 41 H 4.889202 7.135494 6.279335 9.776356 6.912615 42 H 7.638203 10.049923 9.628217 13.939484 10.620299 43 H 6.511046 8.766982 8.659812 13.627684 9.867903 44 H 3.387554 5.143017 5.010742 9.886218 6.130926 45 H 2.546516 3.913564 3.528522 8.130969 4.476557 46 H 2.764267 4.797617 4.187026 8.566509 5.081467 47 H 2.690370 4.481642 4.391718 9.422114 5.575199 48 H 3.434141 5.704552 5.400855 10.235445 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037199 9.080035 9.037087 7.928993 6.716777 27 C 8.706939 9.616760 9.374748 8.153626 7.066780 28 C 10.089801 11.000310 10.734780 9.492254 8.429279 29 C 10.846825 11.857032 11.718218 10.530627 9.386361 30 C 10.325521 11.435300 11.459014 10.365945 9.133244 31 C 8.970753 10.103961 10.188217 9.146932 7.882912 32 H 7.861671 8.307895 8.037780 7.274632 6.769257 33 H 9.091072 10.051029 10.100870 9.189892 8.135255 34 H 5.119810 6.011372 5.855899 4.737751 3.548412 35 H 6.800496 8.070174 8.399377 7.541779 6.166723 36 H 2.929327 4.249270 5.271647 5.283882 4.287877 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261535 9.056698 8.683348 7.410363 6.424818 42 H 11.924501 12.923843 12.756464 11.548474 10.425911 43 H 11.052956 12.214979 12.322074 11.275197 10.009898 44 H 7.096834 8.254935 8.566854 7.787672 6.550996 45 H 5.418758 6.521202 6.821030 6.100120 4.907653 46 H 6.437411 7.422766 7.300712 6.143287 4.914355 47 H 6.772045 7.925786 8.079174 7.113906 5.803903 48 H 7.827755 8.929296 8.928936 7.816083 6.534911 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647178 5.636786 6.471243 7.242247 7.251087 33 H 3.123123 3.608512 4.018187 4.037151 3.598065 34 H 3.194383 3.608220 4.993309 5.875296 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095583 36 H 7.295106 8.311706 9.598270 10.022410 9.203769 37 H 8.338155 9.148737 10.518048 11.160982 10.515333 38 H 10.058878 10.640896 12.026460 12.853639 12.385864 39 H 8.153834 8.194077 9.479254 10.610505 10.587462 40 H 5.895956 6.129939 7.470317 8.476735 8.315558 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320665 3.653179 4.737603 5.443686 5.226053 47 H 4.006113 4.725821 5.640499 5.962564 5.409023 48 H 2.663564 3.188110 3.927904 4.238668 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504139 0.000000 33 H 3.107743 4.159383 0.000000 34 H 4.433069 4.956617 4.914247 0.000000 35 H 2.824333 7.117139 4.793907 3.491832 0.000000 36 H 7.844004 8.692589 8.555308 5.240099 5.202171 37 H 9.137837 8.320740 9.275869 5.648696 6.813196 38 H 11.038820 9.063623 10.896882 7.035349 8.940028 39 H 9.445071 7.327894 9.457152 5.023261 8.080645 40 H 7.124061 6.406771 7.537829 2.760516 5.623184 41 H 3.368442 5.282068 4.153997 3.166232 4.518355 42 H 3.389593 8.028307 4.804145 6.929048 6.056311 43 H 2.135144 8.044012 4.123778 6.554277 4.566894 44 H 2.794774 5.150981 2.700679 3.634142 2.571261 45 H 4.099360 4.583060 3.797429 2.546994 3.019475 46 H 4.247894 7.381612 6.215964 2.660784 3.061639 47 H 4.429020 8.571892 6.826826 3.898466 2.516645 48 H 3.068111 7.874313 5.718284 3.755431 2.475618 36 37 38 39 40 36 H 0.000000 37 H 2.308878 0.000000 38 H 4.710684 2.459001 0.000000 39 H 6.298447 4.957222 4.301647 0.000000 40 H 4.758999 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814367 10.102506 7.348795 5.443131 42 H 11.085498 12.244280 13.925642 11.587204 9.496250 43 H 9.711949 11.159163 13.134109 11.549298 9.234279 44 H 6.034584 7.108846 9.064540 8.301825 6.104226 45 H 4.819502 5.519701 7.341597 6.672122 4.591810 46 H 5.809213 6.874065 8.448864 6.369891 4.033710 47 H 5.372342 6.959563 8.856154 7.532473 5.145928 48 H 6.701113 8.107871 9.919505 8.081763 5.695846 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190333 6.075223 1.773787 0.000000 46 H 3.492228 6.400057 6.061621 4.762853 4.396053 47 H 4.894152 6.877865 5.989445 4.917822 4.818023 48 H 3.550411 5.136697 4.551170 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150750533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000028 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000108 -0.000001121 -0.000000780 2 9 -0.000000018 -0.000000166 -0.000000088 3 9 0.000000807 0.000001400 0.000000613 4 8 0.000000134 0.000000429 0.000000215 5 7 -0.000000665 0.000000060 0.000000646 6 7 -0.000000787 0.000000416 0.000000648 7 7 -0.000000922 0.000000618 0.000001153 8 7 0.000000225 -0.000000510 -0.000000400 9 7 -0.000000267 -0.000000200 0.000000037 10 6 -0.000000704 0.000000783 0.000001128 11 6 -0.000000453 0.000000532 0.000000663 12 6 -0.000000463 0.000000214 0.000000205 13 6 0.000000298 -0.000000177 0.000000005 14 6 0.000000309 -0.000000207 -0.000000332 15 6 0.000000680 -0.000000105 -0.000000618 16 6 -0.000000315 -0.000000348 -0.000000590 17 6 -0.000000205 -0.000000955 -0.000000554 18 6 -0.000000226 -0.000000661 -0.000000416 19 6 -0.000000303 -0.000000183 -0.000000152 20 6 -0.000000128 -0.000000524 -0.000000414 21 6 -0.000000443 -0.000000997 -0.000000297 22 6 -0.000000510 -0.000000678 -0.000000337 23 6 -0.000000094 -0.000000434 -0.000000169 24 6 0.000000078 -0.000000119 -0.000000020 25 6 0.000000164 -0.000000022 -0.000000186 26 6 0.000000250 0.000000456 0.000000081 27 6 0.000000460 0.000000768 0.000000317 28 6 0.000000884 0.000000908 0.000000260 29 6 0.000000538 0.000000884 0.000000355 30 6 0.000000350 0.000000458 0.000000163 31 6 0.000000236 0.000000118 0.000000047 32 1 -0.000000965 0.000000797 0.000001278 33 1 -0.000000606 0.000000422 0.000000777 34 1 0.000000178 0.000000216 -0.000000077 35 1 0.000000215 -0.000000365 -0.000000428 36 1 -0.000000366 -0.000001257 -0.000000877 37 1 -0.000000608 -0.000001142 -0.000000559 38 1 -0.000000650 -0.000000953 -0.000000392 39 1 0.000000231 0.000000212 -0.000000004 40 1 0.000000308 0.000000004 -0.000000209 41 1 0.000000574 0.000000874 0.000000386 42 1 0.000000751 0.000001042 0.000000364 43 1 0.000000310 0.000000323 0.000000062 44 1 -0.000000539 -0.000000219 0.000000238 45 1 -0.000000510 -0.000000391 0.000000090 46 1 0.000000894 0.000000103 -0.000000489 47 1 0.000000896 -0.000000356 -0.000000817 48 1 0.000000872 0.000000054 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000047 Search for a local minimum. Step number 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= -2.09D-11 DEPred=-5.95D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.81878521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11596 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.184484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686265 2 9 0 -2.017049 10.803557 2.800267 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115170 11.191255 5.098503 6 7 0 2.098571 10.919093 5.979708 7 7 0 2.727754 12.578491 4.577377 8 7 0 -0.485001 7.382057 6.489158 9 7 0 3.758847 4.215552 11.981487 10 6 0 3.039445 11.775697 5.626273 11 6 0 1.508603 12.177251 4.271051 12 6 0 -0.112513 10.433354 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469537 7.890082 5.802522 17 6 0 -2.182035 7.279766 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697877 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373150 10.060943 22 6 0 0.817160 5.799523 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268004 5.364661 9.017974 25 6 0 1.329343 5.937606 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310024 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984007 11.826394 6.150793 33 1 0 0.881827 12.566885 3.480846 34 1 0 0.929525 8.011449 5.323502 35 1 0 -2.212378 8.964076 4.134457 36 1 0 -2.732090 7.071783 8.952309 37 1 0 -1.024518 6.785526 10.479747 38 1 0 0.627226 5.750541 11.978822 39 1 0 3.196427 4.971452 8.617810 40 1 0 1.520083 5.990584 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602562 11.481861 0.373420 44 1 0 -0.937598 11.088652 4.821833 45 1 0 -0.264827 10.108359 6.138164 46 1 0 -0.464708 6.500487 3.634450 47 1 0 -2.240778 6.497985 3.633345 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904228 5.598980 2.832830 0.000000 6 N 5.897994 5.201973 6.229322 3.087742 1.348211 7 N 7.617662 5.368581 5.632451 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344967 12.690847 13.175352 9.030893 10.150120 10 C 7.183261 5.873627 6.196088 4.046334 2.079170 11 C 6.594929 4.059614 5.214801 3.773707 1.345978 12 C 4.082273 3.014365 5.819784 2.420189 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714104 3.809499 5.599079 2.948702 5.046148 16 C 1.736434 4.219199 7.160983 2.936183 4.251363 17 C 1.713962 6.321452 9.527365 4.987029 5.904094 18 C 2.541438 6.340808 8.784344 4.085920 5.319628 19 C 8.185958 11.573504 12.272712 7.996029 9.149154 20 C 3.980823 7.627108 9.487870 4.765583 6.028470 21 C 4.697830 8.716325 10.843324 6.088779 7.024700 22 C 6.071532 9.943518 11.643308 6.976334 7.934513 23 C 6.761466 10.213688 11.229752 6.781303 7.979719 24 C 6.292358 9.306081 9.926475 5.622816 7.116212 25 C 4.977433 7.985135 8.984962 4.484015 6.091867 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681009 3.695385 32 H 7.961161 6.948733 6.857889 4.775334 3.121048 33 H 6.793469 3.460635 4.977424 4.253118 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280769 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606884 6.051086 6.828124 37 H 4.422072 8.723767 11.369337 6.589991 7.276434 38 H 6.770049 10.806065 12.691770 7.998583 8.785115 39 H 7.118073 9.748722 9.769039 5.809882 7.443326 40 H 4.919144 7.364789 7.974903 3.631094 5.590396 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156935 2.309377 6.129582 3.357636 2.073868 45 H 3.483355 3.833424 6.766256 2.730058 2.039105 46 H 4.209356 4.649950 5.476545 2.608508 5.161663 47 H 3.466508 4.391130 6.573763 3.933046 5.952802 48 H 4.608318 3.474440 4.879195 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401534 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202392 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971500 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170397 10.356444 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986431 8.013302 2.305159 7.757094 7.302858 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212907 10.341302 6.483990 1.162038 9.051962 20 C 5.586510 7.825185 2.460862 5.391117 6.800051 21 C 6.496895 8.754494 3.730215 4.829993 7.667252 22 C 7.223549 9.472719 4.874596 3.508028 8.282044 23 C 7.153952 9.352112 5.086559 2.591445 8.114439 24 C 6.333363 8.483491 4.247803 3.510765 7.293842 25 C 5.497795 7.681081 2.867049 4.833027 6.595695 26 C 4.046126 4.374288 4.428893 11.355115 4.672012 27 C 4.424971 4.466753 5.189292 11.529598 4.794663 28 C 5.516535 5.054144 6.538651 12.845462 5.653720 29 C 6.208654 5.531390 7.209826 13.931132 6.336009 30 C 5.945525 5.452620 6.688142 13.797032 6.243179 31 C 4.932884 4.895911 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311787 9.590235 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201823 4.964696 1.937981 8.169618 4.325852 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853718 8.903582 3.348550 7.711436 8.154749 37 H 6.862246 9.081628 4.070839 5.633877 8.060633 38 H 8.054077 10.286618 5.833978 3.487585 9.081639 39 H 6.598432 8.626227 4.888260 3.493139 7.434493 40 H 5.089192 7.160131 2.518056 5.648465 6.162313 41 H 4.207376 4.510719 4.934045 10.724501 4.581886 42 H 7.157952 6.259525 8.283498 14.934049 7.164461 43 H 6.741332 6.134125 7.447120 14.706841 7.016198 44 H 3.253882 3.964112 4.089458 10.979833 4.115340 45 H 2.503607 4.182481 2.757608 9.222774 3.736342 46 H 5.620918 6.929867 2.987798 9.629765 6.638847 47 H 6.624316 7.908860 3.466988 10.530739 7.727014 48 H 6.082188 6.931861 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965328 2.519973 1.503001 2.479399 17 C 7.201076 4.781597 4.814265 3.912140 4.671085 18 C 6.654103 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967276 8.931531 8.917520 9.256029 20 C 7.363530 5.360688 5.283151 4.931260 5.474572 21 C 8.356883 6.405037 6.528725 6.143629 6.764495 22 C 9.233413 7.485464 7.595815 7.341335 7.878815 23 C 9.229298 7.676555 7.630752 7.540171 7.927117 24 C 8.337947 6.830257 6.598510 6.595055 6.865481 25 C 7.362422 5.630383 5.342181 5.233175 5.556334 26 C 3.298436 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578584 2.531648 3.620543 3.664088 28 C 4.368067 4.719046 3.806486 4.768241 4.659180 29 C 4.692153 5.078043 4.349579 5.121793 5.098811 30 C 4.377425 4.391278 3.848008 4.420006 4.640087 31 C 3.687258 3.108497 2.562035 3.122625 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568701 4.865854 5.897362 34 H 4.335539 2.645418 1.922151 2.490589 3.086363 35 H 4.918217 2.741259 2.168083 1.093866 2.154942 36 H 8.121790 5.739944 5.873586 4.948500 5.670585 37 H 8.604378 6.557615 6.819651 6.309626 7.042766 38 H 10.074183 8.348334 8.558680 8.273507 8.858487 39 H 8.582925 7.287359 6.940351 7.071510 7.207829 40 H 6.806485 5.139080 4.622450 4.606710 4.783138 41 H 3.970080 3.816285 2.721734 3.860952 3.815911 42 H 5.524753 6.125767 5.433381 6.173121 6.063914 43 H 5.035320 5.072337 4.697070 5.094412 5.353370 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043581 4.214329 2.777253 2.166532 1.092312 47 H 6.835100 4.710518 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573441 8.982843 8.551298 12.920846 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734759 7.891973 7.003000 8.833035 7.088816 33 H 5.726393 7.627608 7.211635 11.268006 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647674 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049924 9.628217 13.939479 10.620298 43 H 6.511046 8.766983 8.659813 13.627682 9.867903 44 H 3.387559 5.143024 5.010749 9.886220 6.130932 45 H 2.546514 3.913566 3.528525 8.130971 4.476561 46 H 2.764270 4.797622 4.187032 8.566516 5.081473 47 H 2.690367 4.481637 4.391713 9.422111 5.575194 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374744 8.153609 7.066761 28 C 10.089813 11.000320 10.734776 9.492237 8.429261 29 C 10.846838 11.857042 11.718214 10.530610 9.386344 30 C 10.325535 11.435312 11.459012 10.365930 9.133228 31 C 8.970768 10.103973 10.188216 9.146917 7.882896 32 H 7.861689 8.307907 8.037756 7.274571 6.769197 33 H 9.091103 10.051052 10.100859 9.189848 8.135211 34 H 5.119822 6.011381 5.855898 4.737735 3.548392 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410344 6.424798 42 H 11.924514 12.923853 12.756460 11.548457 10.425894 43 H 11.052971 12.214991 12.322073 11.275182 10.009883 44 H 7.096864 8.254960 8.566857 7.787654 6.550975 45 H 5.418789 6.521227 6.821033 6.100099 4.907627 46 H 6.437412 7.422767 7.300720 6.143301 4.914371 47 H 6.772029 7.925772 8.079171 7.113914 5.803913 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242277 7.251111 33 H 3.123105 3.608482 4.018156 4.037131 3.598058 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338182 9.148762 10.518073 11.161007 10.515360 38 H 10.058897 10.640913 12.026476 12.853656 12.385883 39 H 8.153807 8.194047 9.479224 10.610476 10.587435 40 H 5.895923 6.129904 7.470284 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653171 4.737593 5.443675 5.226042 47 H 4.006114 4.725823 5.640501 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956619 4.914230 0.000000 35 H 2.824332 7.117139 4.793908 3.491831 0.000000 36 H 7.844005 8.692570 8.555318 5.240099 5.202170 37 H 9.137865 8.320788 9.275931 5.648719 6.813208 38 H 11.038839 9.063657 10.896925 7.035365 8.940035 39 H 9.445045 7.327802 9.457081 5.023235 8.080636 40 H 7.124031 6.406678 7.537752 2.760472 5.623173 41 H 3.368442 5.282094 4.153963 3.166231 4.518356 42 H 3.389593 8.028339 4.804125 6.929047 6.056312 43 H 2.135144 8.044035 4.123780 6.554277 4.566894 44 H 2.794774 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583054 3.797434 2.546995 3.019468 46 H 4.247884 7.381621 6.215942 2.660787 3.061638 47 H 4.429020 8.571898 6.826819 3.898464 2.516649 48 H 3.068106 7.874333 5.718273 3.755438 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301648 0.000000 40 H 4.759014 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814389 10.102521 7.348763 5.443094 42 H 11.085498 12.244306 13.925660 11.587176 9.496220 43 H 9.711950 11.159191 13.134129 11.549272 9.234251 44 H 6.034589 7.108898 9.064578 8.301791 6.104183 45 H 4.819502 5.519755 7.341636 6.672086 4.591760 46 H 5.809219 6.874062 8.448863 6.369908 4.033735 47 H 5.372337 6.959539 8.856133 7.532489 5.145953 48 H 6.701111 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966551 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492221 6.400046 6.061610 4.762852 4.396053 47 H 4.894154 6.877866 5.989445 4.917825 4.818019 48 H 3.550421 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152280383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000029 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 1015. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000252 -0.000000986 -0.000000765 2 9 -0.000000019 -0.000000170 -0.000000134 3 9 0.000000977 0.000001347 0.000000512 4 8 0.000000334 0.000000299 0.000000082 5 7 -0.000000609 0.000000387 0.000000350 6 7 -0.000000611 0.000000328 0.000000999 7 7 -0.000000855 0.000000746 0.000001138 8 7 0.000000038 -0.000000364 -0.000000286 9 7 -0.000000275 -0.000000158 -0.000000010 10 6 -0.000000853 0.000000612 0.000000929 11 6 -0.000000662 0.000000439 0.000000903 12 6 -0.000000445 -0.000000269 0.000000148 13 6 -0.000000071 0.000000325 -0.000000013 14 6 0.000000280 -0.000000322 -0.000000396 15 6 0.000000772 -0.000000075 -0.000000547 16 6 0.000000245 -0.000000506 -0.000000402 17 6 -0.000000168 -0.000000964 -0.000000808 18 6 -0.000000061 -0.000000725 -0.000000452 19 6 0.000000047 -0.000000467 0.000000231 20 6 -0.000000131 -0.000000554 -0.000000368 21 6 -0.000000449 -0.000000786 -0.000000613 22 6 -0.000000519 -0.000000686 -0.000000260 23 6 -0.000000361 -0.000000266 -0.000000262 24 6 0.000000049 -0.000000061 -0.000000333 25 6 0.000000006 -0.000000153 -0.000000189 26 6 0.000000285 0.000000298 0.000000176 27 6 0.000000618 0.000000739 0.000000208 28 6 0.000000477 0.000001082 0.000000472 29 6 0.000000670 0.000000800 0.000000298 30 6 0.000000438 0.000000433 0.000000080 31 6 0.000000133 0.000000330 0.000000042 32 1 -0.000000956 0.000000772 0.000001248 33 1 -0.000000599 0.000000455 0.000000760 34 1 0.000000120 0.000000104 0.000000160 35 1 0.000000146 -0.000000399 -0.000000455 36 1 -0.000000335 -0.000001309 -0.000000848 37 1 -0.000000566 -0.000001115 -0.000000533 38 1 -0.000000608 -0.000000942 -0.000000315 39 1 0.000000261 0.000000162 0.000000044 40 1 0.000000268 0.000000011 -0.000000129 41 1 0.000000585 0.000000876 0.000000343 42 1 0.000000721 0.000001030 0.000000421 43 1 0.000000305 0.000000316 0.000000085 44 1 -0.000000503 -0.000000178 0.000000142 45 1 -0.000000496 -0.000000245 0.000000182 46 1 0.000000875 0.000000081 -0.000000483 47 1 0.000000861 -0.000000351 -0.000000837 48 1 0.000000892 0.000000077 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000054 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= -4.09D-12 DEPred=-2.18D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.98269898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -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 0.000019 0.000004 NO Predicted change in Energy=-1.008346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973204 6.686263 2 9 0 -2.017048 10.803554 2.800268 3 9 0 2.367694 9.393059 -0.053795 4 8 0 1.083268 8.432202 4.456984 5 7 0 1.115164 11.191257 5.098503 6 7 0 2.098574 10.919094 5.979698 7 7 0 2.727735 12.578507 4.577375 8 7 0 -0.485000 7.382050 6.489156 9 7 0 3.758842 4.215546 11.981490 10 6 0 3.039439 11.775705 5.626262 11 6 0 1.508584 12.177263 4.271057 12 6 0 -0.112515 10.433348 5.107236 13 6 0 -0.056899 9.194239 4.173445 14 6 0 -1.349250 8.335508 4.372088 15 6 0 -1.352990 7.109444 3.452104 16 6 0 -1.469534 7.890076 5.802519 17 6 0 -2.182033 7.279767 8.045876 18 6 0 -0.861745 7.036274 7.768034 19 6 0 2.977916 4.697871 11.268856 20 6 0 0.125391 6.445011 8.681238 21 6 0 -0.112200 6.373179 10.060946 22 6 0 0.817172 5.799552 10.912019 23 6 0 2.015255 5.289615 10.393451 24 6 0 2.267988 5.364625 9.017971 25 6 0 1.329328 5.937572 8.174885 26 6 0 0.057233 9.651102 2.724520 27 6 0 1.174580 9.305671 1.964309 28 6 0 1.282528 9.740942 0.652595 29 6 0 0.310029 10.521397 0.047569 30 6 0 -0.809288 10.873663 0.794006 31 6 0 -0.914873 10.437469 2.104078 32 1 0 3.984006 11.826403 6.150774 33 1 0 0.881798 12.566900 3.480860 34 1 0 0.929528 8.011445 5.323502 35 1 0 -2.212377 8.964067 4.134453 36 1 0 -2.732087 7.071786 8.952309 37 1 0 -1.024492 6.785582 10.479752 38 1 0 0.627250 5.750595 11.978830 39 1 0 3.196398 4.971390 8.617805 40 1 0 1.520057 5.990525 7.108867 41 1 0 1.954798 8.699945 2.408058 42 1 0 0.430110 10.843380 -0.980658 43 1 0 -1.602560 11.481864 0.373423 44 1 0 -0.937604 11.088643 4.821839 45 1 0 -0.264824 10.108352 6.138167 46 1 0 -0.464699 6.500482 3.634450 47 1 0 -2.240770 6.497979 3.633339 48 1 0 -1.355291 7.415904 2.403190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431358 3.904222 5.598975 2.832834 0.000000 6 N 5.897996 5.201968 6.229306 3.087740 1.348211 7 N 7.617656 5.368570 5.632446 4.462131 2.190074 8 N 2.554129 5.259445 7.415675 2.773447 4.359415 9 N 9.344968 12.690847 13.175357 9.030896 10.150127 10 C 7.183260 5.873618 6.196071 4.046336 2.079170 11 C 6.594919 4.059603 5.214807 3.773718 1.345978 12 C 4.082265 3.014365 5.819783 2.420189 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435919 3.841394 15 C 3.714109 3.809503 5.599082 2.948699 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251364 17 C 1.713963 6.321447 9.527365 4.987028 5.904088 18 C 2.541438 6.340806 8.784345 4.085920 5.319628 19 C 8.185959 11.573505 12.272717 7.996031 9.149161 20 C 3.980823 7.627107 9.487872 4.765583 6.028473 21 C 4.697831 8.716313 10.843317 6.088769 7.024680 22 C 6.071533 9.943508 11.643303 6.976327 7.934497 23 C 6.761466 10.213688 11.229756 6.781305 7.979725 24 C 6.292356 9.306090 9.926488 5.622828 7.116239 25 C 4.977432 7.985144 8.984975 4.484029 6.091896 26 C 5.256062 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658160 28 C 7.585881 4.077848 1.340745 4.028136 4.679479 29 C 7.827602 3.615557 2.348916 4.940199 5.158380 30 C 6.911243 2.342795 3.606129 4.791650 4.725789 31 C 5.591022 1.354064 4.064782 3.681010 3.695379 32 H 7.961163 6.948724 6.857865 4.775333 3.121048 33 H 6.793454 3.460623 4.977443 4.253133 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449563 7.230836 10.606884 6.051084 6.828118 37 H 4.422073 8.723746 11.369322 6.589973 7.276395 38 H 6.770050 10.806049 12.691759 7.998571 8.785087 39 H 7.118071 9.748738 9.769061 5.809903 7.443370 40 H 4.919141 7.364807 7.974927 3.631123 5.590448 41 H 6.557862 4.511603 2.590678 2.242621 3.761664 42 H 8.861468 4.503951 2.591667 5.984008 6.127522 43 H 7.349188 2.553719 4.506499 5.761040 5.458650 44 H 4.156921 2.309378 6.129584 3.357636 2.073867 45 H 3.483350 3.833428 6.766254 2.730057 2.039105 46 H 4.209360 4.649954 5.476551 2.608507 5.161665 47 H 3.466515 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474445 4.879195 3.346267 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401542 0.000000 9 N 9.149621 11.217095 7.629068 0.000000 10 C 1.320579 1.357134 5.698286 9.902650 0.000000 11 C 2.202393 1.319529 5.646983 11.309438 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299051 4.401206 2.971501 10.015629 4.285085 14 C 4.598567 5.887868 2.477496 10.048368 5.715637 15 C 5.728478 6.915866 3.170395 10.356443 6.767156 16 C 4.683774 6.410884 1.303407 8.889194 5.954832 17 C 5.986433 8.013299 2.305159 7.757094 7.302860 18 C 5.199800 7.333554 1.377326 6.859996 6.501433 19 C 8.212919 10.341321 6.483990 1.162038 9.051982 20 C 5.586518 7.825194 2.460862 5.391117 6.800063 21 C 6.496880 8.754477 3.730212 4.829994 7.667238 22 C 7.223537 9.472708 4.874594 3.508029 8.282035 23 C 7.153963 9.352129 5.086559 2.591445 8.114457 24 C 6.333398 8.483534 4.247805 3.510766 7.293886 25 C 5.497831 7.681123 2.867052 4.833027 6.595738 26 C 4.046117 4.374284 4.428894 11.355117 4.672002 27 C 4.424958 4.466751 5.189294 11.529602 4.794650 28 C 5.516521 5.054137 6.538652 12.845466 5.653703 29 C 6.208640 5.531379 7.209827 13.931135 6.335991 30 C 5.945513 5.452606 6.688143 13.797034 6.243163 31 C 4.932875 4.895900 5.361836 12.574546 5.461981 32 H 2.099364 2.149293 6.311798 9.590260 1.081614 33 H 3.231099 2.147082 6.148224 12.259005 3.143907 34 H 3.201825 4.964706 1.937983 8.169620 4.325858 35 H 5.080488 6.137187 3.321331 10.944401 6.141040 36 H 6.853720 8.903577 3.348550 7.711434 8.154751 37 H 6.862211 9.081588 4.070833 5.633879 8.060597 38 H 8.054052 10.286591 5.833975 3.487586 9.081615 39 H 6.598485 8.626294 4.888263 3.493139 7.434559 40 H 5.089253 7.160198 2.518061 5.648466 6.162382 41 H 4.207364 4.510723 4.934047 10.724506 4.581876 42 H 7.157937 6.259512 8.283499 14.934053 7.164442 43 H 6.741322 6.134109 7.447121 14.706843 7.016182 44 H 3.253884 3.964110 4.089453 10.979830 4.115340 45 H 2.503611 4.182481 2.757607 9.222770 3.736345 46 H 5.620915 6.929873 2.987795 9.629762 6.638846 47 H 6.624316 7.908860 3.466987 10.530739 7.727014 48 H 6.082182 6.931859 4.177759 11.319915 6.979235 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370267 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781588 4.814262 3.912139 4.671088 18 C 6.654102 4.379647 4.269152 3.668531 4.344413 19 C 10.347436 8.967275 8.931532 8.917521 9.256027 20 C 7.363534 5.360683 5.283151 4.931260 5.474571 21 C 8.356862 6.405015 6.528713 6.143625 6.764498 22 C 9.233398 7.485446 7.595807 7.341332 7.878817 23 C 9.229308 7.676553 7.630752 7.540171 7.927115 24 C 8.337981 6.830271 6.598520 6.595058 6.865475 25 C 7.362456 5.630399 5.342193 5.233178 5.556328 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698471 3.578583 2.531648 3.620543 3.664090 28 C 4.368069 4.719046 3.806486 4.768241 4.659183 29 C 4.692150 5.078043 4.349579 5.121794 5.098814 30 C 4.377418 4.391278 3.848008 4.420007 4.640090 31 C 3.687251 3.108496 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212200 6.617680 7.616827 33 H 1.081244 2.861084 3.568707 4.865855 5.897367 34 H 4.335549 2.645418 1.922152 2.490589 3.086361 35 H 4.918215 2.741261 2.168083 1.093867 2.154941 36 H 8.121780 5.739934 5.873583 4.948500 5.670590 37 H 8.604335 6.557578 6.819631 6.309619 7.042772 38 H 10.074154 8.348307 8.558666 8.273503 8.858492 39 H 8.582980 7.287386 6.940369 7.071515 7.207821 40 H 6.806543 5.139114 4.622474 4.606715 4.783126 41 H 3.970090 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063918 43 H 5.035310 5.072337 4.697070 5.094413 5.353374 44 H 2.733549 1.091619 2.187423 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043588 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594304 2.534701 1.469004 4.229085 0.000000 21 C 4.719908 3.027642 2.501791 3.716789 1.401857 22 C 5.975475 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204713 4.268579 1.429409 2.799678 24 C 5.539504 4.941196 3.761912 2.452558 2.423085 25 C 4.156203 3.761354 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765069 27 C 4.871048 7.235786 6.555914 10.538427 7.375725 28 C 6.125460 8.527670 7.908388 11.874843 8.755640 29 C 6.573442 8.982842 8.551298 12.920849 9.549411 30 C 5.867105 8.209149 7.960237 12.736004 9.093680 31 C 4.524967 6.847024 6.606917 11.493039 7.764078 32 H 6.734764 7.891979 7.003011 8.833060 7.088831 33 H 5.726391 7.627595 7.211632 11.268017 8.068061 34 H 2.449426 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603483 2.937943 37 H 4.826435 2.740049 2.728140 4.582629 2.161682 38 H 6.864452 5.069375 4.647675 2.671689 3.407079 39 H 6.181868 5.880751 4.631888 2.674064 3.406856 40 H 3.775247 4.030583 2.683481 4.593671 2.150349 41 H 4.889203 7.135493 6.279336 9.776354 6.912615 42 H 7.638203 10.049923 9.628217 13.939483 10.620299 43 H 6.511046 8.766980 8.659812 13.627684 9.867902 44 H 3.387552 5.143010 5.010740 9.886217 6.130924 45 H 2.546514 3.913558 3.528519 8.130967 4.476555 46 H 2.764270 4.797624 4.187031 8.566513 5.081472 47 H 2.690368 4.481643 4.391716 9.422111 5.575196 48 H 3.434142 5.704554 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037203 9.080038 9.037086 7.928988 6.716771 27 C 8.706942 9.616763 9.374747 8.153621 7.066775 28 C 10.089804 11.000313 10.734779 9.492249 8.429274 29 C 10.846829 11.857035 11.718217 10.530622 9.386356 30 C 10.325525 11.435303 11.459013 10.365941 9.133239 31 C 8.970757 10.103964 10.188217 9.146927 7.882907 32 H 7.861679 8.307901 8.037778 7.274621 6.769245 33 H 9.091080 10.051035 10.100867 9.189879 8.135241 34 H 5.119813 6.011374 5.855899 4.737746 3.548405 35 H 6.800497 8.070175 8.399377 7.541777 6.166720 36 H 2.929323 4.249268 5.271649 5.283886 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261538 9.056701 8.683347 7.410358 6.424813 42 H 11.924505 12.923846 12.756463 11.548469 10.425906 43 H 11.052960 12.214982 12.322073 11.275192 10.009893 44 H 7.096839 8.254939 8.566852 7.787664 6.550987 45 H 5.418764 6.521207 6.821028 6.100111 4.907642 46 H 6.437415 7.422769 7.300717 6.143293 4.914362 47 H 6.772039 7.925780 8.079171 7.113905 5.803903 48 H 7.827757 8.929298 8.928939 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647185 5.636795 6.471252 7.242255 7.251093 33 H 3.123114 3.608499 4.018172 4.037139 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311705 9.598269 10.022409 9.203767 37 H 8.338163 9.148745 10.518056 11.160989 10.515341 38 H 10.058883 10.640901 12.026465 12.853644 12.385869 39 H 8.153826 8.194069 9.479246 10.610497 10.587454 40 H 5.895946 6.129929 7.470307 8.476726 8.315549 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320662 3.653176 4.737599 5.443682 5.226048 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188116 3.927910 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504145 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956624 4.914242 0.000000 35 H 2.824332 7.117139 4.793903 3.491832 0.000000 36 H 7.844002 8.692576 8.555303 5.240098 5.202170 37 H 9.137845 8.320755 9.275886 5.648703 6.813200 38 H 11.038825 9.063635 10.896894 7.035354 8.940030 39 H 9.445063 7.327876 9.457132 5.023253 8.080641 40 H 7.124051 6.406751 7.537806 2.760502 5.623180 41 H 3.368442 5.282079 4.153984 3.166232 4.518356 42 H 3.389593 8.028315 4.804133 6.929048 6.056312 43 H 2.135144 8.044017 4.123773 6.554277 4.566894 44 H 2.794775 5.150980 2.700684 3.634142 2.571258 45 H 4.099361 4.583057 3.797431 2.546993 3.019474 46 H 4.247890 7.381619 6.215954 2.660784 3.061639 47 H 4.429021 8.571897 6.826822 3.898463 2.516647 48 H 3.068110 7.874325 5.718279 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308869 0.000000 38 H 4.710681 2.459000 0.000000 39 H 6.298452 4.957222 4.301648 0.000000 40 H 4.759005 4.297640 4.956935 2.475006 0.000000 41 H 8.212491 8.814374 10.102511 7.348786 5.443121 42 H 11.085497 12.244288 13.925647 11.587196 9.496241 43 H 9.711946 11.159171 13.134114 11.549290 9.234270 44 H 6.034575 7.108858 9.064548 8.301814 6.104211 45 H 4.819493 5.519715 7.341606 6.672109 4.591792 46 H 5.809222 6.874068 8.448867 6.369897 4.033718 47 H 5.372345 6.959556 8.856147 7.532474 5.145932 48 H 6.701115 8.107872 9.919506 8.081768 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773788 0.000000 46 H 3.492226 6.400052 6.061616 4.762851 4.396052 47 H 4.894155 6.877869 5.989447 4.917822 4.818020 48 H 3.550419 5.136699 4.551168 4.417390 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151839545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2869 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2967 2756. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000025 -0.000001006 -0.000000729 2 9 0.000000023 -0.000000174 -0.000000141 3 9 0.000000907 0.000001366 0.000000542 4 8 0.000000220 0.000000419 0.000000160 5 7 -0.000000541 0.000000237 0.000000812 6 7 -0.000000782 0.000000371 0.000000511 7 7 -0.000000713 0.000000798 0.000001138 8 7 0.000000089 -0.000000339 -0.000000457 9 7 -0.000000277 -0.000000190 0.000000020 10 6 -0.000000867 0.000000628 0.000001188 11 6 -0.000000710 0.000000331 0.000000675 12 6 -0.000000393 0.000000122 0.000000223 13 6 0.000000182 -0.000000019 -0.000000013 14 6 0.000000217 -0.000000276 -0.000000357 15 6 0.000000737 -0.000000087 -0.000000581 16 6 -0.000000028 -0.000000481 -0.000000486 17 6 -0.000000283 -0.000001039 -0.000000686 18 6 -0.000000141 -0.000000622 -0.000000456 19 6 -0.000000452 -0.000000096 -0.000000287 20 6 -0.000000129 -0.000000560 -0.000000371 21 6 -0.000000345 -0.000000894 -0.000000272 22 6 -0.000000324 -0.000000801 -0.000000392 23 6 -0.000000145 -0.000000408 -0.000000122 24 6 0.000000089 -0.000000119 0.000000141 25 6 0.000000148 -0.000000181 -0.000000213 26 6 0.000000258 0.000000371 0.000000061 27 6 0.000000413 0.000000774 0.000000413 28 6 0.000000814 0.000000918 0.000000370 29 6 0.000000564 0.000000875 0.000000278 30 6 0.000000270 0.000000481 0.000000224 31 6 0.000000262 0.000000143 0.000000105 32 1 -0.000000939 0.000000807 0.000001274 33 1 -0.000000596 0.000000455 0.000000729 34 1 0.000000144 0.000000186 -0.000000008 35 1 0.000000190 -0.000000412 -0.000000439 36 1 -0.000000382 -0.000001295 -0.000000859 37 1 -0.000000607 -0.000001155 -0.000000556 38 1 -0.000000658 -0.000000962 -0.000000445 39 1 0.000000202 0.000000249 0.000000013 40 1 0.000000313 0.000000041 -0.000000174 41 1 0.000000562 0.000000883 0.000000354 42 1 0.000000749 0.000001050 0.000000336 43 1 0.000000305 0.000000330 0.000000050 44 1 -0.000000512 -0.000000229 0.000000210 45 1 -0.000000498 -0.000000288 0.000000054 46 1 0.000000867 0.000000098 -0.000000481 47 1 0.000000889 -0.000000355 -0.000000850 48 1 0.000000883 0.000000054 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000050 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= 3.68D-11 DEPred=-1.01D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.91210835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 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-3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000022 0.000004 NO Predicted change in Energy=-1.289064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686266 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367686 9.393045 -0.053800 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115170 11.191254 5.098503 6 7 0 2.098569 10.919094 5.979711 7 7 0 2.727757 12.578488 4.577377 8 7 0 -0.485001 7.382057 6.489158 9 7 0 3.758848 4.215552 11.981486 10 6 0 3.039444 11.775696 5.626276 11 6 0 1.508606 12.177248 4.271049 12 6 0 -0.112514 10.433354 5.107232 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.353000 7.109450 3.452107 16 6 0 -1.469537 7.890083 5.802522 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977921 4.697877 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817159 5.799519 10.912014 23 6 0 2.015259 5.289620 10.393449 24 6 0 2.268006 5.364665 9.017974 25 6 0 1.329345 5.937610 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305666 1.964306 28 6 0 1.282522 9.740933 0.652591 29 6 0 0.310024 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984005 11.826394 6.150799 33 1 0 0.881832 12.566880 3.480841 34 1 0 0.929524 8.011449 5.323502 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732090 7.071786 8.952310 37 1 0 -1.024521 6.785519 10.479747 38 1 0 0.627224 5.750535 11.978821 39 1 0 3.196430 4.971459 8.617811 40 1 0 1.520086 5.990590 7.108875 41 1 0 1.954791 8.699938 2.408056 42 1 0 0.430104 10.843369 -0.980664 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937598 11.088652 4.821833 45 1 0 -0.264827 10.108360 6.138164 46 1 0 -0.464708 6.500488 3.634449 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355306 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431363 3.904228 5.598980 2.832829 0.000000 6 N 5.897991 5.201974 6.229326 3.087744 1.348211 7 N 7.617661 5.368583 5.632450 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344968 12.690847 13.175351 9.030893 10.150119 10 C 7.183258 5.873628 6.196091 4.046334 2.079170 11 C 6.594929 4.059615 5.214798 3.773704 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714105 3.809499 5.599079 2.948702 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321452 9.527365 4.987029 5.904092 18 C 2.541438 6.340809 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272711 7.996028 9.149153 20 C 3.980823 7.627109 9.487870 4.765583 6.028470 21 C 4.697831 8.716327 10.843325 6.088780 7.024702 22 C 6.071532 9.943519 11.643308 6.976335 7.934514 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292358 9.306081 9.926473 5.622814 7.116209 25 C 4.977433 7.985134 8.984960 4.484013 6.091863 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791650 4.725796 31 C 5.591025 1.354064 4.064782 3.681009 3.695385 32 H 7.961157 6.948734 6.857894 4.775335 3.121048 33 H 6.793469 3.460636 4.977416 4.253113 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828122 37 H 4.422072 8.723770 11.369339 6.589993 7.276439 38 H 6.770049 10.806067 12.691771 7.998585 8.785118 39 H 7.118074 9.748721 9.769036 5.809880 7.443320 40 H 4.919145 7.364787 7.974900 3.631090 5.590390 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349191 2.553719 4.506500 5.761040 5.458657 44 H 4.156934 2.309378 6.129583 3.357636 2.073869 45 H 3.483353 3.833425 6.766255 2.730058 2.039104 46 H 4.209357 4.649949 5.476543 2.608508 5.161662 47 H 3.466508 4.391131 6.573764 3.933046 5.952802 48 H 4.608317 3.474439 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401533 0.000000 9 N 9.149607 11.217071 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902627 0.000000 11 C 2.202392 1.319529 5.646976 11.309422 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401204 2.971500 10.015628 4.285088 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356445 6.767158 16 C 4.683768 6.410881 1.303407 8.889195 5.954826 17 C 5.986428 8.013301 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212906 10.341298 6.483990 1.162038 9.051960 20 C 5.586509 7.825183 2.460863 5.391117 6.800049 21 C 6.496896 8.754496 3.730216 4.829993 7.667253 22 C 7.223550 9.472720 4.874597 3.508028 8.282044 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333359 8.483485 4.247803 3.510765 7.293836 25 C 5.497791 7.681075 2.867049 4.833027 6.595689 26 C 4.046129 4.374288 4.428893 11.355115 4.672013 27 C 4.424974 4.466753 5.189292 11.529598 4.794665 28 C 5.516539 5.054143 6.538650 12.845462 5.653723 29 C 6.208657 5.531391 7.209826 13.931132 6.336012 30 C 5.945527 5.452621 6.688143 13.797032 6.243181 31 C 4.932886 4.895911 5.361836 12.574545 5.461995 32 H 2.099364 2.149293 6.311785 9.590231 1.081614 33 H 3.231099 2.147082 6.148219 12.258991 3.143907 34 H 3.201824 4.964694 1.937981 8.169618 4.325852 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853714 8.903580 3.348550 7.711437 8.154746 37 H 6.862249 9.081633 4.070840 5.633877 8.060636 38 H 8.054079 10.286620 5.833978 3.487585 9.081641 39 H 6.598427 8.626219 4.888259 3.493139 7.434485 40 H 5.089185 7.160122 2.518055 5.648465 6.162305 41 H 4.207380 4.510718 4.934045 10.724500 4.581889 42 H 7.157955 6.259526 8.283498 14.934049 7.164464 43 H 6.741334 6.134127 7.447120 14.706842 7.016201 44 H 3.253881 3.964113 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757608 9.222774 3.736341 46 H 5.620919 6.929865 2.987799 9.629766 6.638846 47 H 6.624316 7.908859 3.466986 10.530738 7.727014 48 H 6.082190 6.931861 4.177761 11.319919 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814265 3.912139 4.671085 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347421 8.967276 8.931531 8.917520 9.256029 20 C 7.363529 5.360688 5.283152 4.931260 5.474572 21 C 8.356885 6.405039 6.528726 6.143630 6.764495 22 C 9.233414 7.485466 7.595817 7.341335 7.878814 23 C 9.229296 7.676556 7.630752 7.540171 7.927117 24 C 8.337942 6.830255 6.598509 6.595055 6.865482 25 C 7.362417 5.630381 5.342180 5.233174 5.556335 26 C 3.298435 2.513575 1.523527 2.534455 2.996351 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368064 4.719046 3.806486 4.768241 4.659180 29 C 4.692152 5.078043 4.349579 5.121794 5.098811 30 C 4.377425 4.391278 3.848008 4.420006 4.640087 31 C 3.687257 3.108497 2.562035 3.122625 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568698 4.865853 5.897359 34 H 4.335536 2.645418 1.922151 2.490588 3.086363 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121789 5.739943 5.873586 4.948500 5.670586 37 H 8.604383 6.557619 6.819654 6.309628 7.042766 38 H 10.074186 8.348338 8.558682 8.273508 8.858487 39 H 8.582918 7.287357 6.940349 7.071510 7.207830 40 H 6.806476 5.139076 4.622448 4.606709 4.783139 41 H 3.970076 3.816285 2.721734 3.860952 3.815911 42 H 5.524752 6.125767 5.433381 6.173121 6.063914 43 H 5.035320 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493037 7.764079 32 H 6.734757 7.891969 7.002998 8.833031 7.088813 33 H 5.726392 7.627608 7.211635 11.268004 8.068059 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880755 4.631888 2.674063 3.406856 40 H 3.775245 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511046 8.766983 8.659814 13.627682 9.867903 44 H 3.387559 5.143023 5.010749 9.886220 6.130932 45 H 2.546514 3.913565 3.528524 8.130971 4.476561 46 H 2.764271 4.797623 4.187033 8.566517 5.081474 47 H 2.690366 4.481636 4.391712 9.422110 5.575193 48 H 3.434141 5.704551 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037085 7.928976 6.716758 27 C 8.706952 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325536 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188216 9.146916 7.882895 32 H 7.861689 8.307906 8.037752 7.274564 6.769190 33 H 9.091106 10.051054 10.100858 9.189844 8.135206 34 H 5.119823 6.011382 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096867 8.254962 8.566857 7.787652 6.550973 45 H 5.418791 6.521230 6.821033 6.100097 4.907625 46 H 6.437412 7.422768 7.300720 6.143302 4.914372 47 H 6.772027 7.925769 8.079170 7.113914 5.803913 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647199 5.636816 6.471278 7.242281 7.251114 33 H 3.123101 3.608475 4.018150 4.037126 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148765 10.518075 11.161010 10.515363 38 H 10.058898 10.640914 12.026478 12.853658 12.385885 39 H 8.153805 8.194045 9.479222 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956620 4.914227 0.000000 35 H 2.824332 7.117139 4.793908 3.491830 0.000000 36 H 7.844005 8.692565 8.555318 5.240098 5.202169 37 H 9.137868 8.320790 9.275937 5.648722 6.813209 38 H 11.038841 9.063658 10.896929 7.035367 8.940036 39 H 9.445043 7.327793 9.457074 5.023233 8.080635 40 H 7.124028 6.406669 7.537744 2.760469 5.623173 41 H 3.368442 5.282098 4.153956 3.166231 4.518356 42 H 3.389593 8.028344 4.804120 6.929047 6.056312 43 H 2.135144 8.044038 4.123779 6.554277 4.566894 44 H 2.794774 5.150979 2.700693 3.634143 2.571259 45 H 4.099359 4.583053 3.797435 2.546994 3.019467 46 H 4.247883 7.381622 6.215938 2.660787 3.061638 47 H 4.429021 8.571898 6.826818 3.898463 2.516649 48 H 3.068106 7.874336 5.718270 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814392 10.102522 7.348760 5.443091 42 H 11.085498 12.244308 13.925662 11.587174 9.496218 43 H 9.711950 11.159195 13.134131 11.549271 9.234249 44 H 6.034588 7.108903 9.064582 8.301788 6.104179 45 H 4.819501 5.519760 7.341639 6.672083 4.591755 46 H 5.809220 6.874062 8.448863 6.369910 4.033737 47 H 5.372337 6.959537 8.856131 7.532490 5.145954 48 H 6.701111 8.107869 9.919503 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492220 6.400044 6.061609 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917825 4.818018 48 H 3.550422 5.136697 4.551162 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152969263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000023 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000226 -0.000000999 -0.000000746 2 9 -0.000000048 -0.000000152 -0.000000114 3 9 0.000000923 0.000001365 0.000000548 4 8 0.000000304 0.000000301 0.000000069 5 7 -0.000000706 0.000000293 0.000000258 6 7 -0.000000591 0.000000328 0.000001093 7 7 -0.000000902 0.000000576 0.000001160 8 7 0.000000076 -0.000000398 -0.000000285 9 7 -0.000000202 -0.000000201 0.000000059 10 6 -0.000000794 0.000000754 0.000000812 11 6 -0.000000532 0.000000648 0.000000967 12 6 -0.000000416 -0.000000291 0.000000149 13 6 -0.000000029 0.000000270 0.000000032 14 6 0.000000299 -0.000000278 -0.000000397 15 6 0.000000774 -0.000000094 -0.000000538 16 6 0.000000173 -0.000000502 -0.000000455 17 6 -0.000000169 -0.000000989 -0.000000775 18 6 -0.000000093 -0.000000707 -0.000000411 19 6 -0.000000303 -0.000000258 -0.000000097 20 6 -0.000000129 -0.000000555 -0.000000368 21 6 -0.000000452 -0.000000793 -0.000000564 22 6 -0.000000362 -0.000000755 -0.000000318 23 6 -0.000000186 -0.000000364 -0.000000127 24 6 0.000000014 -0.000000077 -0.000000147 25 6 0.000000053 -0.000000182 -0.000000178 26 6 0.000000295 0.000000326 0.000000190 27 6 0.000000638 0.000000735 0.000000172 28 6 0.000000499 0.000001082 0.000000402 29 6 0.000000668 0.000000803 0.000000341 30 6 0.000000466 0.000000421 0.000000061 31 6 0.000000113 0.000000326 -0.000000019 32 1 -0.000001001 0.000000762 0.000001243 33 1 -0.000000599 0.000000436 0.000000778 34 1 0.000000131 0.000000110 0.000000148 35 1 0.000000140 -0.000000409 -0.000000452 36 1 -0.000000318 -0.000001306 -0.000000854 37 1 -0.000000580 -0.000001098 -0.000000546 38 1 -0.000000635 -0.000000930 -0.000000356 39 1 0.000000220 0.000000190 0.000000028 40 1 0.000000262 0.000000023 -0.000000150 41 1 0.000000595 0.000000869 0.000000362 42 1 0.000000723 0.000001022 0.000000439 43 1 0.000000309 0.000000312 0.000000091 44 1 -0.000000498 -0.000000182 0.000000114 45 1 -0.000000536 -0.000000246 0.000000223 46 1 0.000000878 0.000000081 -0.000000481 47 1 0.000000855 -0.000000346 -0.000000837 48 1 0.000000899 0.000000079 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000549 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 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.86D-11 DEPred=-1.29D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.65810270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11070 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.020941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973209 6.686265 2 9 0 -2.017049 10.803553 2.800266 3 9 0 2.367695 9.393058 -0.053795 4 8 0 1.083268 8.432203 4.456984 5 7 0 1.115163 11.191257 5.098503 6 7 0 2.098571 10.919097 5.979701 7 7 0 2.727736 12.578506 4.577374 8 7 0 -0.485000 7.382050 6.489156 9 7 0 3.758842 4.215542 11.981488 10 6 0 3.039438 11.775707 5.626264 11 6 0 1.508585 12.177262 4.271055 12 6 0 -0.112516 10.433349 5.107235 13 6 0 -0.056899 9.194239 4.173445 14 6 0 -1.349250 8.335509 4.372089 15 6 0 -1.352990 7.109444 3.452105 16 6 0 -1.469534 7.890078 5.802520 17 6 0 -2.182032 7.279772 8.045878 18 6 0 -0.861745 7.036275 7.768035 19 6 0 2.977916 4.697869 11.268854 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112201 6.373174 10.060946 22 6 0 0.817171 5.799546 10.912018 23 6 0 2.015255 5.289614 10.393450 24 6 0 2.267989 5.364628 9.017971 25 6 0 1.329330 5.937576 8.174885 26 6 0 0.057233 9.651102 2.724519 27 6 0 1.174580 9.305671 1.964309 28 6 0 1.282528 9.740941 0.652595 29 6 0 0.310029 10.521395 0.047569 30 6 0 -0.809288 10.873661 0.794005 31 6 0 -0.914873 10.437468 2.104077 32 1 0 3.984003 11.826406 6.150777 33 1 0 0.881801 12.566897 3.480856 34 1 0 0.929527 8.011446 5.323502 35 1 0 -2.212377 8.964067 4.134453 36 1 0 -2.732086 7.071792 8.952312 37 1 0 -1.024495 6.785574 10.479752 38 1 0 0.627247 5.750586 11.978828 39 1 0 3.196401 4.971396 8.617805 40 1 0 1.520059 5.990533 7.108868 41 1 0 1.954798 8.699945 2.408058 42 1 0 0.430110 10.843378 -0.980659 43 1 0 -1.602560 11.481862 0.373422 44 1 0 -0.937604 11.088644 4.821838 45 1 0 -0.264825 10.108354 6.138167 46 1 0 -0.464699 6.500482 3.634451 47 1 0 -2.240769 6.497978 3.633341 48 1 0 -1.355292 7.415903 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904223 5.598975 2.832834 0.000000 6 N 5.897992 5.201969 6.229309 3.087742 1.348211 7 N 7.617653 5.368571 5.632444 4.462129 2.190074 8 N 2.554129 5.259445 7.415675 2.773447 4.359415 9 N 9.344967 12.690848 13.175355 9.030895 10.150129 10 C 7.183257 5.873619 6.196073 4.046336 2.079170 11 C 6.594917 4.059605 5.214804 3.773716 1.345978 12 C 4.082262 3.014366 5.819783 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435919 3.841394 15 C 3.714110 3.809503 5.599082 2.948699 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321447 9.527365 4.987027 5.904086 18 C 2.541438 6.340807 8.784345 4.085920 5.319628 19 C 8.185958 11.573505 12.272715 7.996030 9.149163 20 C 3.980823 7.627107 9.487872 4.765583 6.028474 21 C 4.697831 8.716316 10.843318 6.088770 7.024684 22 C 6.071533 9.943510 11.643303 6.976328 7.934501 23 C 6.761466 10.213689 11.229755 6.781304 7.979726 24 C 6.292357 9.306090 9.926486 5.622826 7.116238 25 C 4.977432 7.985143 8.984973 4.484027 6.091894 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028136 4.679479 29 C 7.827602 3.615557 2.348916 4.940199 5.158381 30 C 6.911243 2.342795 3.606129 4.791650 4.725789 31 C 5.591021 1.354064 4.064782 3.681010 3.695380 32 H 7.961159 6.948725 6.857868 4.775334 3.121048 33 H 6.793453 3.460624 4.977438 4.253130 2.136264 34 H 4.123364 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051083 6.828115 37 H 4.422073 8.723750 11.369324 6.589976 7.276402 38 H 6.770050 10.806053 12.691760 7.998573 8.785092 39 H 7.118072 9.748737 9.769057 5.809900 7.443367 40 H 4.919142 7.364804 7.974923 3.631119 5.590442 41 H 6.557861 4.511603 2.590678 2.242621 3.761664 42 H 8.861468 4.503951 2.591667 5.984007 6.127522 43 H 7.349188 2.553719 4.506499 5.761040 5.458650 44 H 4.156919 2.309378 6.129584 3.357636 2.073868 45 H 3.483347 3.833428 6.766254 2.730057 2.039105 46 H 4.209362 4.649954 5.476550 2.608507 5.161665 47 H 3.466518 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474444 4.879196 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409659 6.401542 0.000000 9 N 9.149623 11.217096 7.629067 0.000000 10 C 1.320579 1.357134 5.698287 9.902651 0.000000 11 C 2.202393 1.319529 5.646983 11.309439 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299052 4.401206 2.971501 10.015629 4.285086 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170395 10.356441 6.767156 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986430 8.013297 2.305159 7.757094 7.302857 18 C 5.199800 7.333554 1.377326 6.859996 6.501432 19 C 8.212921 10.341322 6.483990 1.162038 9.051983 20 C 5.586519 7.825194 2.460862 5.391117 6.800063 21 C 6.496883 8.754481 3.730213 4.829993 7.667241 22 C 7.223541 9.472712 4.874595 3.508029 8.282039 23 C 7.153965 9.352129 5.086558 2.591445 8.114458 24 C 6.333397 8.483531 4.247804 3.510765 7.293884 25 C 5.497829 7.681119 2.867051 4.833027 6.595735 26 C 4.046119 4.374283 4.428894 11.355117 4.672003 27 C 4.424961 4.466750 5.189294 11.529601 4.794652 28 C 5.516523 5.054136 6.538652 12.845465 5.653705 29 C 6.208642 5.531378 7.209827 13.931134 6.335993 30 C 5.945515 5.452607 6.688143 13.797033 6.243165 31 C 4.932877 4.895900 5.361837 12.574546 5.461983 32 H 2.099364 2.149293 6.311798 9.590262 1.081614 33 H 3.231099 2.147082 6.148224 12.259006 3.143907 34 H 3.201827 4.964705 1.937983 8.169619 4.325858 35 H 5.080488 6.137187 3.321331 10.944400 6.141040 36 H 6.853716 8.903574 3.348550 7.711434 8.154747 37 H 6.862217 9.081595 4.070834 5.633878 8.060603 38 H 8.054057 10.286597 5.833975 3.487586 9.081621 39 H 6.598482 8.626288 4.888262 3.493139 7.434554 40 H 5.089248 7.160191 2.518060 5.648465 6.162375 41 H 4.207367 4.510721 4.934047 10.724504 4.581878 42 H 7.157940 6.259511 8.283499 14.934052 7.164444 43 H 6.741323 6.134110 7.447121 14.706843 7.016184 44 H 3.253883 3.964111 4.089455 10.979832 4.115340 45 H 2.503610 4.182482 2.757608 9.222772 3.736344 46 H 5.620917 6.929871 2.987794 9.629759 6.638847 47 H 6.624317 7.908860 3.466986 10.530736 7.727014 48 H 6.082184 6.931858 4.177759 11.319914 6.979236 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877250 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479400 17 C 7.201066 4.781587 4.814261 3.912139 4.671089 18 C 6.654102 4.379647 4.269152 3.668531 4.344413 19 C 10.347437 8.967277 8.931532 8.917520 9.256025 20 C 7.363535 5.360685 5.283151 4.931260 5.474571 21 C 8.356866 6.405019 6.528716 6.143626 6.764497 22 C 9.233402 7.485450 7.595808 7.341333 7.878815 23 C 9.229309 7.676555 7.630753 7.540170 7.927114 24 C 8.337979 6.830270 6.598519 6.595057 6.865474 25 C 7.362453 5.630398 5.342192 5.233177 5.556327 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664090 28 C 4.368067 4.719046 3.806486 4.768242 4.659183 29 C 4.692149 5.078043 4.349579 5.121795 5.098815 30 C 4.377418 4.391278 3.848008 4.420007 4.640090 31 C 3.687251 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568706 4.865854 5.897365 34 H 4.335548 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741261 2.168083 1.093867 2.154941 36 H 8.121778 5.739933 5.873582 4.948500 5.670591 37 H 8.604343 6.557584 6.819634 6.309621 7.042771 38 H 10.074160 8.348312 8.558669 8.273503 8.858490 39 H 8.582975 7.287384 6.940367 7.071514 7.207819 40 H 6.806536 5.139110 4.622471 4.606714 4.783126 41 H 3.970088 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125767 5.433381 6.173122 6.063918 43 H 5.035310 5.072337 4.697070 5.094413 5.353374 44 H 2.733550 1.091619 2.187424 2.819837 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043587 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594304 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765069 27 C 4.871048 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209149 7.960237 12.736003 9.093680 31 C 4.524967 6.847024 6.606917 11.493039 7.764079 32 H 6.734763 7.891976 7.003010 8.833061 7.088831 33 H 5.726390 7.627595 7.211632 11.268017 8.068062 34 H 2.449425 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826436 2.740049 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647674 2.671689 3.407079 39 H 6.181867 5.880751 4.631887 2.674063 3.406856 40 H 3.775246 4.030584 2.683481 4.593670 2.150349 41 H 4.889203 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659812 13.627684 9.867903 44 H 3.387552 5.143009 5.010740 9.886218 6.130926 45 H 2.546513 3.913556 3.528519 8.130969 4.476556 46 H 2.764270 4.797626 4.187031 8.566511 5.081471 47 H 2.690368 4.481644 4.391715 9.422108 5.575194 48 H 3.434142 5.704555 5.400857 10.235447 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037205 9.080040 9.037086 7.928987 6.716770 27 C 8.706944 9.616764 9.374746 8.153619 7.066773 28 C 10.089806 11.000314 10.734778 9.492247 8.429272 29 C 10.846830 11.857036 11.718216 10.530620 9.386354 30 C 10.325527 11.435305 11.459013 10.365939 9.133237 31 C 8.970760 10.103966 10.188217 9.146926 7.882905 32 H 7.861682 8.307905 8.037779 7.274619 6.769241 33 H 9.091085 10.051039 10.100868 9.189877 8.135238 34 H 5.119815 6.011375 5.855899 4.737745 3.548403 35 H 6.800499 8.070176 8.399377 7.541776 6.166720 36 H 2.929323 4.249268 5.271650 5.283888 4.287882 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056701 8.683346 7.410355 6.424810 42 H 11.924506 12.923847 12.756462 11.548467 10.425904 43 H 11.052962 12.214984 12.322074 11.275191 10.009891 44 H 7.096844 8.254943 8.566854 7.787664 6.550986 45 H 5.418768 6.521211 6.821031 6.100111 4.907641 46 H 6.437413 7.422768 7.300715 6.143292 4.914361 47 H 6.772037 7.925777 8.079169 7.113903 5.803902 48 H 7.827756 8.929297 8.928938 7.816087 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636797 6.471255 7.242258 7.251095 33 H 3.123111 3.608494 4.018167 4.037135 3.598055 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338166 9.148748 10.518059 11.160993 10.515344 38 H 10.058885 10.640902 12.026466 12.853646 12.385872 39 H 8.153823 8.194065 9.479242 10.610493 10.587451 40 H 5.895942 6.129925 7.470304 8.476723 8.315545 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320661 3.653175 4.737598 5.443681 5.226047 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663567 3.188117 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504146 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956625 4.914240 0.000000 35 H 2.824332 7.117139 4.793904 3.491831 0.000000 36 H 7.844001 8.692571 8.555302 5.240097 5.202169 37 H 9.137849 8.320760 9.275894 5.648706 6.813202 38 H 11.038828 9.063641 10.896900 7.035356 8.940031 39 H 9.445061 7.327871 9.457127 5.023251 8.080640 40 H 7.124048 6.406744 7.537799 2.760498 5.623178 41 H 3.368442 5.282081 4.153978 3.166232 4.518356 42 H 3.389593 8.028318 4.804129 6.929048 6.056312 43 H 2.135144 8.044019 4.123773 6.554277 4.566894 44 H 2.794775 5.150980 2.700686 3.634143 2.571258 45 H 4.099361 4.583057 3.797432 2.546994 3.019473 46 H 4.247889 7.381620 6.215951 2.660784 3.061639 47 H 4.429022 8.571897 6.826821 3.898462 2.516648 48 H 3.068109 7.874326 5.718277 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298453 4.957222 4.301647 0.000000 40 H 4.759007 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814377 10.102512 7.348782 5.443117 42 H 11.085497 12.244291 13.925649 11.587193 9.496238 43 H 9.711946 11.159175 13.134117 11.549288 9.234267 44 H 6.034573 7.108864 9.064554 8.301812 6.104208 45 H 4.819491 5.519721 7.341612 6.672108 4.591788 46 H 5.809223 6.874067 8.448865 6.369896 4.033718 47 H 5.372346 6.959553 8.856143 7.532473 5.145932 48 H 6.701116 8.107871 9.919505 8.081766 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773788 0.000000 46 H 3.492225 6.400052 6.061616 4.762851 4.396052 47 H 4.894155 6.877870 5.989448 4.917822 4.818020 48 H 3.550420 5.136700 4.551168 4.417390 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152179725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000011 -0.000001005 -0.000000744 2 9 0.000000010 -0.000000175 -0.000000123 3 9 0.000000892 0.000001369 0.000000554 4 8 0.000000212 0.000000417 0.000000175 5 7 -0.000000574 0.000000330 0.000000870 6 7 -0.000000705 0.000000288 0.000000476 7 7 -0.000000811 0.000000852 0.000001182 8 7 0.000000110 -0.000000346 -0.000000404 9 7 -0.000000297 -0.000000181 0.000000002 10 6 -0.000000871 0.000000600 0.000001221 11 6 -0.000000658 0.000000270 0.000000548 12 6 -0.000000416 0.000000122 0.000000241 13 6 0.000000188 -0.000000023 0.000000010 14 6 0.000000241 -0.000000249 -0.000000350 15 6 0.000000739 -0.000000092 -0.000000584 16 6 -0.000000053 -0.000000475 -0.000000485 17 6 -0.000000270 -0.000001048 -0.000000692 18 6 -0.000000123 -0.000000622 -0.000000489 19 6 -0.000000272 -0.000000199 -0.000000122 20 6 -0.000000149 -0.000000552 -0.000000398 21 6 -0.000000370 -0.000000880 -0.000000274 22 6 -0.000000431 -0.000000751 -0.000000356 23 6 -0.000000183 -0.000000389 -0.000000161 24 6 0.000000090 -0.000000103 0.000000008 25 6 0.000000141 -0.000000182 -0.000000233 26 6 0.000000251 0.000000375 0.000000068 27 6 0.000000442 0.000000770 0.000000377 28 6 0.000000809 0.000000929 0.000000360 29 6 0.000000568 0.000000864 0.000000292 30 6 0.000000295 0.000000476 0.000000199 31 6 0.000000258 0.000000158 0.000000094 32 1 -0.000000919 0.000000804 0.000001285 33 1 -0.000000599 0.000000449 0.000000728 34 1 0.000000145 0.000000187 -0.000000014 35 1 0.000000186 -0.000000411 -0.000000445 36 1 -0.000000385 -0.000001298 -0.000000851 37 1 -0.000000605 -0.000001146 -0.000000555 38 1 -0.000000656 -0.000000963 -0.000000415 39 1 0.000000223 0.000000235 0.000000011 40 1 0.000000309 0.000000039 -0.000000169 41 1 0.000000557 0.000000884 0.000000357 42 1 0.000000747 0.000001049 0.000000342 43 1 0.000000304 0.000000329 0.000000056 44 1 -0.000000526 -0.000000227 0.000000194 45 1 -0.000000496 -0.000000279 0.000000053 46 1 0.000000867 0.000000095 -0.000000479 47 1 0.000000886 -0.000000351 -0.000000847 48 1 0.000000886 0.000000053 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000040 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -3.96D-11 DEPred=-1.02D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.31571910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.597197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432205 4.456984 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098569 10.919096 5.979710 7 7 0 2.727755 12.578490 4.577376 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215550 11.981485 10 6 0 3.039443 11.775699 5.626276 11 6 0 1.508605 12.177248 4.271047 12 6 0 -0.112514 10.433354 5.107232 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352998 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802522 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697875 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373148 10.060942 22 6 0 0.817160 5.799521 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268005 5.364662 9.017974 25 6 0 1.329344 5.937607 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984003 11.826398 6.150798 33 1 0 0.881831 12.566879 3.480839 34 1 0 0.929524 8.011449 5.323502 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024519 6.785522 10.479748 38 1 0 0.627226 5.750537 11.978821 39 1 0 3.196428 4.971454 8.617810 40 1 0 1.520083 5.990586 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602562 11.481860 0.373419 44 1 0 -0.937599 11.088652 4.821834 45 1 0 -0.264827 10.108360 6.138164 46 1 0 -0.464707 6.500488 3.634450 47 1 0 -2.240777 6.497984 3.633347 48 1 0 -1.355305 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431361 3.904228 5.598979 2.832829 0.000000 6 N 5.897990 5.201973 6.229325 3.087744 1.348211 7 N 7.617659 5.368582 5.632449 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175351 9.030893 10.150121 10 C 7.183257 5.873627 6.196091 4.046334 2.079170 11 C 6.594927 4.059614 5.214796 3.773703 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527365 4.987028 5.904091 18 C 2.541438 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149155 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697831 8.716326 10.843325 6.088779 7.024702 22 C 6.071533 9.943519 11.643308 6.976334 7.934514 23 C 6.761467 10.213689 11.229751 6.781303 7.979720 24 C 6.292358 9.306082 9.926474 5.622815 7.116212 25 C 4.977433 7.985135 8.984961 4.484014 6.091866 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340744 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695385 32 H 7.961156 6.948734 6.857894 4.775335 3.121048 33 H 6.793467 3.460634 4.977414 4.253113 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230839 10.606883 6.051085 6.828121 37 H 4.422073 8.723769 11.369338 6.589992 7.276437 38 H 6.770049 10.806066 12.691770 7.998584 8.785117 39 H 7.118073 9.748722 9.769037 5.809881 7.443325 40 H 4.919145 7.364788 7.974902 3.631092 5.590394 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156931 2.309378 6.129583 3.357636 2.073869 45 H 3.483352 3.833425 6.766255 2.730057 2.039104 46 H 4.209358 4.649950 5.476544 2.608508 5.161662 47 H 3.466510 4.391131 6.573764 3.933046 5.952801 48 H 4.608318 3.474439 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149610 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083591 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285088 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728482 6.915864 3.170397 10.356444 6.767158 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013300 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501425 19 C 8.212908 10.341301 6.483990 1.162038 9.051963 20 C 5.586510 7.825184 2.460863 5.391117 6.800051 21 C 6.496896 8.754495 3.730216 4.829993 7.667253 22 C 7.223550 9.472720 4.874597 3.508028 8.282045 23 C 7.153953 9.352112 5.086559 2.591445 8.114439 24 C 6.333363 8.483489 4.247803 3.510765 7.293842 25 C 5.497795 7.681079 2.867049 4.833027 6.595694 26 C 4.046128 4.374287 4.428893 11.355115 4.672013 27 C 4.424973 4.466752 5.189292 11.529598 4.794665 28 C 5.516538 5.054142 6.538651 12.845461 5.653722 29 C 6.208656 5.531390 7.209826 13.931132 6.336011 30 C 5.945526 5.452619 6.688143 13.797032 6.243180 31 C 4.932885 4.895910 5.361836 12.574545 5.461994 32 H 2.099364 2.149293 6.311787 9.590235 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201825 4.964695 1.937981 8.169618 4.325853 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853713 8.903579 3.348550 7.711437 8.154745 37 H 6.862247 9.081631 4.070839 5.633877 8.060634 38 H 8.054078 10.286620 5.833978 3.487585 9.081640 39 H 6.598433 8.626225 4.888259 3.493139 7.434492 40 H 5.089191 7.160128 2.518055 5.648465 6.162311 41 H 4.207380 4.510718 4.934045 10.724500 4.581889 42 H 7.157954 6.259524 8.283498 14.934049 7.164463 43 H 6.741334 6.134125 7.447121 14.706842 7.016199 44 H 3.253881 3.964113 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757608 9.222774 3.736341 46 H 5.620919 6.929865 2.987798 9.629764 6.638847 47 H 6.624317 7.908859 3.466986 10.530737 7.727015 48 H 6.082190 6.931861 4.177761 11.319918 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967277 8.931531 8.917520 9.256028 20 C 7.363530 5.360688 5.283152 4.931260 5.474571 21 C 8.356885 6.405039 6.528726 6.143629 6.764495 22 C 9.233414 7.485465 7.595816 7.341335 7.878814 23 C 9.229298 7.676556 7.630752 7.540171 7.927116 24 C 8.337945 6.830257 6.598510 6.595055 6.865480 25 C 7.362420 5.630383 5.342181 5.233174 5.556333 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719046 3.806486 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568697 4.865852 5.897357 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604381 6.557617 6.819653 6.309627 7.042766 38 H 10.074186 8.348336 8.558682 8.273507 8.858487 39 H 8.582923 7.287359 6.940351 7.071510 7.207828 40 H 6.806481 5.139079 4.622449 4.606709 4.783137 41 H 3.970075 3.816285 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035319 5.072337 4.697070 5.094412 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734758 7.891969 7.002999 8.833035 7.088815 33 H 5.726392 7.627607 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867903 44 H 3.387558 5.143021 5.010748 9.886221 6.130932 45 H 2.546514 3.913564 3.528524 8.130972 4.476561 46 H 2.764271 4.797624 4.187033 8.566516 5.081474 47 H 2.690367 4.481637 4.391712 9.422109 5.575193 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000320 10.734775 9.492236 8.429261 29 C 10.846839 11.857043 11.718214 10.530610 9.386344 30 C 10.325536 11.435313 11.459012 10.365930 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861689 8.307907 8.037756 7.274570 6.769196 33 H 9.091105 10.051054 10.100859 9.189846 8.135209 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271653 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683342 7.410343 6.424797 42 H 11.924514 12.923853 12.756460 11.548457 10.425894 43 H 11.052972 12.214992 12.322073 11.275182 10.009883 44 H 7.096866 8.254961 8.566858 7.787654 6.550975 45 H 5.418790 6.521229 6.821034 6.100099 4.907627 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772027 7.925769 8.079169 7.113912 5.803911 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647199 5.636815 6.471278 7.242280 7.251113 33 H 3.123099 3.608474 4.018147 4.037123 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338184 9.148763 10.518074 11.161009 10.515362 38 H 10.058898 10.640913 12.026477 12.853657 12.385884 39 H 8.153806 8.194046 9.479223 10.610475 10.587434 40 H 5.895922 6.129903 7.470283 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653170 4.737592 5.443674 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914227 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844004 8.692565 8.555317 5.240098 5.202169 37 H 9.137867 8.320788 9.275935 5.648720 6.813209 38 H 11.038841 9.063657 10.896928 7.035366 8.940035 39 H 9.445044 7.327802 9.457077 5.023234 8.080635 40 H 7.124030 6.406677 7.537748 2.760471 5.623173 41 H 3.368442 5.282098 4.153954 3.166231 4.518356 42 H 3.389593 8.028343 4.804118 6.929047 6.056312 43 H 2.135144 8.044037 4.123777 6.554277 4.566894 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099359 4.583052 3.797436 2.546994 3.019468 46 H 4.247884 7.381622 6.215936 2.660786 3.061638 47 H 4.429021 8.571898 6.826816 3.898462 2.516649 48 H 3.068106 7.874336 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814390 10.102521 7.348762 5.443092 42 H 11.085498 12.244307 13.925661 11.587174 9.496219 43 H 9.711949 11.159194 13.134130 11.549272 9.234250 44 H 6.034586 7.108901 9.064580 8.301791 6.104182 45 H 4.819499 5.519758 7.341638 6.672086 4.591758 46 H 5.809221 6.874063 8.448863 6.369908 4.033735 47 H 5.372338 6.959537 8.856131 7.532487 5.145951 48 H 6.701111 8.107869 9.919503 8.081775 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396052 47 H 4.894154 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153090836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000214 -0.000000998 -0.000000769 2 9 -0.000000019 -0.000000156 -0.000000140 3 9 0.000000945 0.000001361 0.000000524 4 8 0.000000237 0.000000293 0.000000120 5 7 -0.000000476 0.000000135 0.000000301 6 7 -0.000000816 0.000000508 0.000000953 7 7 -0.000000703 0.000000640 0.000000960 8 7 0.000000000 -0.000000363 -0.000000327 9 7 -0.000000260 -0.000000161 0.000000007 10 6 -0.000000834 0.000000607 0.000000974 11 6 -0.000000822 0.000000638 0.000001162 12 6 -0.000000343 -0.000000201 0.000000165 13 6 -0.000000005 0.000000246 -0.000000006 14 6 0.000000273 -0.000000261 -0.000000384 15 6 0.000000771 -0.000000106 -0.000000552 16 6 0.000000227 -0.000000527 -0.000000430 17 6 -0.000000173 -0.000001002 -0.000000729 18 6 -0.000000051 -0.000000702 -0.000000459 19 6 -0.000000035 -0.000000430 0.000000144 20 6 -0.000000142 -0.000000557 -0.000000349 21 6 -0.000000452 -0.000000785 -0.000000599 22 6 -0.000000542 -0.000000676 -0.000000277 23 6 -0.000000276 -0.000000306 -0.000000208 24 6 0.000000037 -0.000000058 -0.000000320 25 6 0.000000001 -0.000000153 -0.000000201 26 6 0.000000315 0.000000334 0.000000129 27 6 0.000000532 0.000000756 0.000000273 28 6 0.000000569 0.000001025 0.000000438 29 6 0.000000642 0.000000836 0.000000298 30 6 0.000000393 0.000000440 0.000000122 31 6 0.000000184 0.000000247 0.000000047 32 1 -0.000000958 0.000000786 0.000001240 33 1 -0.000000580 0.000000462 0.000000769 34 1 0.000000157 0.000000141 0.000000088 35 1 0.000000156 -0.000000436 -0.000000442 36 1 -0.000000330 -0.000001308 -0.000000843 37 1 -0.000000571 -0.000001110 -0.000000541 38 1 -0.000000621 -0.000000948 -0.000000315 39 1 0.000000269 0.000000170 0.000000034 40 1 0.000000274 0.000000019 -0.000000133 41 1 0.000000587 0.000000880 0.000000346 42 1 0.000000731 0.000001032 0.000000402 43 1 0.000000303 0.000000321 0.000000074 44 1 -0.000000467 -0.000000210 0.000000134 45 1 -0.000000536 -0.000000230 0.000000162 46 1 0.000000864 0.000000087 -0.000000485 47 1 0.000000860 -0.000000349 -0.000000842 48 1 0.000000898 0.000000067 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000046 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= 6.78D-11 DEPred=-9.60D-12 R=-7.06D+00 Trust test=-7.06D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.09245548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 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-0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.272480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973211 6.686265 2 9 0 -2.017049 10.803553 2.800266 3 9 0 2.367694 9.393057 -0.053795 4 8 0 1.083268 8.432204 4.456984 5 7 0 1.115163 11.191257 5.098504 6 7 0 2.098569 10.919098 5.979704 7 7 0 2.727739 12.578502 4.577375 8 7 0 -0.485000 7.382050 6.489156 9 7 0 3.758843 4.215543 11.981487 10 6 0 3.039438 11.775705 5.626267 11 6 0 1.508588 12.177260 4.271055 12 6 0 -0.112517 10.433350 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335509 4.372089 15 6 0 -1.352990 7.109444 3.452105 16 6 0 -1.469534 7.890078 5.802520 17 6 0 -2.182031 7.279773 8.045878 18 6 0 -0.861744 7.036276 7.768035 19 6 0 2.977916 4.697869 11.268853 20 6 0 0.125392 6.445012 8.681239 21 6 0 -0.112202 6.373172 10.060945 22 6 0 0.817170 5.799544 10.912017 23 6 0 2.015256 5.289614 10.393450 24 6 0 2.267991 5.364631 9.017971 25 6 0 1.329331 5.937578 8.174885 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174579 9.305671 1.964308 28 6 0 1.282527 9.740941 0.652595 29 6 0 0.310029 10.521394 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826404 6.150783 33 1 0 0.881806 12.566895 3.480854 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212377 8.964068 4.134453 36 1 0 -2.732085 7.071794 8.952312 37 1 0 -1.024496 6.785570 10.479751 38 1 0 0.627245 5.750582 11.978828 39 1 0 3.196404 4.971401 8.617805 40 1 0 1.520062 5.990538 7.108868 41 1 0 1.954797 8.699945 2.408058 42 1 0 0.430109 10.843377 -0.980660 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937604 11.088645 4.821837 45 1 0 -0.264827 10.108354 6.138166 46 1 0 -0.464699 6.500483 3.634451 47 1 0 -2.240769 6.497978 3.633342 48 1 0 -1.355293 7.415903 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899454 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787497 0.000000 5 N 5.431355 3.904224 5.598977 2.832833 0.000000 6 N 5.897989 5.201970 6.229313 3.087743 1.348211 7 N 7.617652 5.368574 5.632444 4.462127 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359415 9 N 9.344968 12.690849 13.175355 9.030896 10.150128 10 C 7.183254 5.873621 6.196076 4.046335 2.079170 11 C 6.594917 4.059607 5.214804 3.773714 1.345978 12 C 4.082262 3.014366 5.819783 2.420189 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435919 3.841394 15 C 3.714110 3.809502 5.599082 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321447 9.527365 4.987027 5.904085 18 C 2.541438 6.340807 8.784345 4.085920 5.319627 19 C 8.185959 11.573506 12.272715 7.996031 9.149162 20 C 3.980823 7.627108 9.487872 4.765583 6.028472 21 C 4.697831 8.716317 10.843319 6.088771 7.024684 22 C 6.071533 9.943511 11.643303 6.976328 7.934502 23 C 6.761466 10.213689 11.229755 6.781305 7.979725 24 C 6.292357 9.306089 9.926485 5.622825 7.116235 25 C 4.977432 7.985143 8.984972 4.484026 6.091891 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791650 4.725791 31 C 5.591021 1.354064 4.064782 3.681010 3.695381 32 H 7.961156 6.948727 6.857873 4.775333 3.121048 33 H 6.793453 3.460627 4.977434 4.253127 2.136264 34 H 4.123364 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051083 6.828114 37 H 4.422073 8.723752 11.369325 6.589977 7.276404 38 H 6.770050 10.806054 12.691761 7.998574 8.785094 39 H 7.118072 9.748736 9.769056 5.809899 7.443363 40 H 4.919142 7.364803 7.974921 3.631117 5.590438 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984008 6.127524 43 H 7.349188 2.553719 4.506499 5.761040 5.458652 44 H 4.156919 2.309379 6.129584 3.357636 2.073868 45 H 3.483345 3.833427 6.766254 2.730057 2.039105 46 H 4.209362 4.649953 5.476550 2.608507 5.161664 47 H 3.466518 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474444 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401540 0.000000 9 N 9.149621 11.217092 7.629068 0.000000 10 C 1.320579 1.357134 5.698284 9.902647 0.000000 11 C 2.202392 1.319529 5.646982 11.309437 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299053 4.401205 2.971501 10.015630 4.285086 14 C 4.598567 5.887867 2.477496 10.048368 5.715636 15 C 5.728480 6.915865 3.170394 10.356441 6.767156 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986426 8.013295 2.305159 7.757094 7.302853 18 C 5.199797 7.333551 1.377326 6.859996 6.501429 19 C 8.212919 10.341318 6.483990 1.162038 9.051980 20 C 5.586516 7.825191 2.460862 5.391117 6.800059 21 C 6.496882 8.754480 3.730213 4.829993 7.667239 22 C 7.223540 9.472711 4.874595 3.508029 8.282037 23 C 7.153963 9.352125 5.086559 2.591445 8.114454 24 C 6.333393 8.483525 4.247804 3.510766 7.293878 25 C 5.497825 7.681113 2.867051 4.833027 6.595729 26 C 4.046122 4.374284 4.428894 11.355117 4.672005 27 C 4.424964 4.466750 5.189293 11.529601 4.794655 28 C 5.516528 5.054137 6.538652 12.845465 5.653709 29 C 6.208646 5.531381 7.209827 13.931135 6.335997 30 C 5.945519 5.452610 6.688143 13.797034 6.243168 31 C 4.932879 4.895903 5.361837 12.574547 5.461986 32 H 2.099364 2.149293 6.311795 9.590256 1.081614 33 H 3.231099 2.147082 6.148224 12.259004 3.143907 34 H 3.201827 4.964703 1.937982 8.169620 4.325857 35 H 5.080488 6.137188 3.321331 10.944401 6.141040 36 H 6.853712 8.903572 3.348550 7.711435 8.154743 37 H 6.862216 9.081596 4.070835 5.633878 8.060603 38 H 8.054057 10.286597 5.833976 3.487586 9.081619 39 H 6.598478 8.626280 4.888262 3.493139 7.434547 40 H 5.089243 7.160183 2.518059 5.648466 6.162368 41 H 4.207371 4.510719 4.934047 10.724504 4.581880 42 H 7.157944 6.259514 8.283499 14.934052 7.164448 43 H 6.741326 6.134114 7.447121 14.706843 7.016188 44 H 3.253882 3.964112 4.089456 10.979834 4.115340 45 H 2.503608 4.182481 2.757609 9.222773 3.736343 46 H 5.620918 6.929869 2.987794 9.629760 6.638846 47 H 6.624317 7.908859 3.466985 10.530736 7.727014 48 H 6.082186 6.931859 4.177758 11.319914 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479400 17 C 7.201065 4.781586 4.814261 3.912139 4.671089 18 C 6.654101 4.379647 4.269152 3.668531 4.344413 19 C 10.347435 8.967278 8.931533 8.917520 9.256025 20 C 7.363533 5.360685 5.283151 4.931260 5.474570 21 C 8.356867 6.405021 6.528717 6.143626 6.764497 22 C 9.233402 7.485451 7.595809 7.341333 7.878815 23 C 9.229307 7.676556 7.630753 7.540171 7.927114 24 C 8.337975 6.830270 6.598519 6.595057 6.865474 25 C 7.362449 5.630397 5.342191 5.233176 5.556327 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698468 3.578583 2.531648 3.620543 3.664090 28 C 4.368067 4.719046 3.806486 4.768242 4.659183 29 C 4.692151 5.078043 4.349579 5.121795 5.098815 30 C 4.377420 4.391278 3.848008 4.420007 4.640090 31 C 3.687254 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450961 5.212201 6.617680 7.616828 33 H 1.081244 2.861084 3.568705 4.865854 5.897365 34 H 4.335546 2.645419 1.922152 2.490588 3.086360 35 H 4.918216 2.741261 2.168083 1.093866 2.154941 36 H 8.121777 5.739932 5.873582 4.948500 5.670591 37 H 8.604345 6.557587 6.819636 6.309621 7.042771 38 H 10.074161 8.348315 8.558670 8.273504 8.858490 39 H 8.582969 7.287382 6.940366 7.071513 7.207820 40 H 6.806530 5.139108 4.622470 4.606713 4.783126 41 H 3.970086 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063918 43 H 5.035313 5.072337 4.697070 5.094413 5.353374 44 H 2.733551 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043586 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204714 4.268579 1.429409 2.799678 24 C 5.539504 4.941197 3.761912 2.452558 2.423085 25 C 4.156203 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765069 27 C 4.871048 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209149 7.960237 12.736004 9.093680 31 C 4.524967 6.847024 6.606917 11.493039 7.764079 32 H 6.734761 7.891971 7.003006 8.833055 7.088826 33 H 5.726391 7.627595 7.211632 11.268016 8.068061 34 H 2.449425 4.198627 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826437 2.740048 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674064 3.406856 40 H 3.775246 4.030584 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912614 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766980 8.659812 13.627684 9.867903 44 H 3.387553 5.143010 5.010741 9.886220 6.130927 45 H 2.546513 3.913555 3.528519 8.130971 4.476557 46 H 2.764271 4.797626 4.187031 8.566511 5.081471 47 H 2.690368 4.481644 4.391715 9.422108 5.575194 48 H 3.434142 5.704555 5.400857 10.235447 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037206 9.080040 9.037086 7.928986 6.716769 27 C 8.706944 9.616765 9.374747 8.153619 7.066772 28 C 10.089806 11.000315 10.734778 9.492246 8.429271 29 C 10.846831 11.857037 11.718216 10.530620 9.386354 30 C 10.325528 11.435306 11.459013 10.365939 9.133237 31 C 8.970760 10.103967 10.188217 9.146925 7.882905 32 H 7.861679 8.307901 8.037774 7.274611 6.769234 33 H 9.091086 10.051040 10.100867 9.189873 8.135235 34 H 5.119815 6.011376 5.855899 4.737744 3.548402 35 H 6.800499 8.070176 8.399377 7.541776 6.166719 36 H 2.929322 4.249268 5.271650 5.283888 4.287883 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056702 8.683346 7.410354 6.424809 42 H 11.924507 12.923848 12.756463 11.548466 10.425904 43 H 11.052963 12.214985 12.322074 11.275190 10.009891 44 H 7.096846 8.254945 8.566856 7.787664 6.550986 45 H 5.418771 6.521213 6.821032 6.100111 4.907641 46 H 6.437413 7.422767 7.300715 6.143292 4.914362 47 H 6.772035 7.925776 8.079168 7.113904 5.803903 48 H 7.827756 8.929297 8.928938 7.816087 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636801 6.471259 7.242262 7.251099 33 H 3.123110 3.608492 4.018165 4.037135 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338168 9.148749 10.518060 11.160994 10.515346 38 H 10.058887 10.640904 12.026467 12.853647 12.385873 39 H 8.153822 8.194064 9.479241 10.610492 10.587450 40 H 5.895941 6.129923 7.470302 8.476721 8.315544 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320661 3.653175 4.737598 5.443681 5.226047 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663568 3.188118 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956623 4.914238 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844001 8.692566 8.555302 5.240096 5.202169 37 H 9.137850 8.320759 9.275897 5.648707 6.813202 38 H 11.038829 9.063638 10.896902 7.035357 8.940031 39 H 9.445059 7.327863 9.457122 5.023250 8.080640 40 H 7.124047 6.406736 7.537794 2.760496 5.623178 41 H 3.368442 5.282084 4.153975 3.166232 4.518356 42 H 3.389593 8.028323 4.804129 6.929048 6.056312 43 H 2.135144 8.044023 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700687 3.634143 2.571259 45 H 4.099361 4.583056 3.797433 2.546994 3.019472 46 H 4.247889 7.381619 6.215949 2.660784 3.061639 47 H 4.429022 8.571897 6.826821 3.898462 2.516648 48 H 3.068109 7.874328 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308864 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298454 4.957222 4.301648 0.000000 40 H 4.759008 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814378 10.102513 7.348781 5.443115 42 H 11.085497 12.244293 13.925651 11.587191 9.496236 43 H 9.711946 11.159177 13.134119 11.549286 9.234265 44 H 6.034574 7.108868 9.064557 8.301811 6.104206 45 H 4.819490 5.519724 7.341614 6.672107 4.591786 46 H 5.809224 6.874066 8.448865 6.369896 4.033719 47 H 5.372346 6.959552 8.856142 7.532474 5.145933 48 H 6.701116 8.107871 9.919505 8.081767 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492225 6.400052 6.061615 4.762852 4.396052 47 H 4.894155 6.877870 5.989448 4.917823 4.818020 48 H 3.550420 5.136700 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152242091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2739 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001004 -0.000000740 2 9 -0.000000013 -0.000000173 -0.000000111 3 9 0.000000881 0.000001370 0.000000565 4 8 0.000000238 0.000000409 0.000000150 5 7 -0.000000685 0.000000487 0.000000963 6 7 -0.000000579 0.000000156 0.000000403 7 7 -0.000000932 0.000000961 0.000001322 8 7 0.000000118 -0.000000357 -0.000000385 9 7 -0.000000287 -0.000000192 0.000000010 10 6 -0.000000841 0.000000600 0.000001210 11 6 -0.000000522 0.000000106 0.000000352 12 6 -0.000000447 0.000000114 0.000000264 13 6 0.000000186 0.000000002 0.000000037 14 6 0.000000243 -0.000000246 -0.000000355 15 6 0.000000749 -0.000000083 -0.000000565 16 6 -0.000000038 -0.000000481 -0.000000495 17 6 -0.000000272 -0.000001047 -0.000000694 18 6 -0.000000123 -0.000000617 -0.000000484 19 6 -0.000000360 -0.000000138 -0.000000201 20 6 -0.000000139 -0.000000562 -0.000000397 21 6 -0.000000359 -0.000000877 -0.000000283 22 6 -0.000000346 -0.000000794 -0.000000369 23 6 -0.000000182 -0.000000391 -0.000000163 24 6 0.000000072 -0.000000104 0.000000076 25 6 0.000000152 -0.000000202 -0.000000202 26 6 0.000000257 0.000000376 0.000000115 27 6 0.000000489 0.000000759 0.000000329 28 6 0.000000767 0.000000961 0.000000339 29 6 0.000000583 0.000000847 0.000000313 30 6 0.000000333 0.000000464 0.000000171 31 6 0.000000225 0.000000207 0.000000057 32 1 -0.000000940 0.000000809 0.000001279 33 1 -0.000000595 0.000000439 0.000000724 34 1 0.000000151 0.000000177 0.000000001 35 1 0.000000165 -0.000000402 -0.000000456 36 1 -0.000000378 -0.000001303 -0.000000853 37 1 -0.000000611 -0.000001137 -0.000000551 38 1 -0.000000654 -0.000000960 -0.000000427 39 1 0.000000207 0.000000241 0.000000019 40 1 0.000000307 0.000000044 -0.000000177 41 1 0.000000571 0.000000874 0.000000365 42 1 0.000000744 0.000001040 0.000000367 43 1 0.000000308 0.000000323 0.000000067 44 1 -0.000000544 -0.000000221 0.000000170 45 1 -0.000000523 -0.000000287 0.000000087 46 1 0.000000872 0.000000094 -0.000000478 47 1 0.000000883 -0.000000344 -0.000000841 48 1 0.000000889 0.000000061 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000552 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 0.000000049 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -3.09D-11 DEPred=-9.27D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.55219894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58240 0.00000 0.00000 -0.00001 -0.00001 -1.58240 D15 2.55481 0.00000 0.00000 -0.00001 -0.00001 2.55480 D16 0.51290 -0.00000 0.00000 -0.00001 -0.00001 0.51289 D17 1.51315 -0.00000 0.00000 -0.00001 -0.00001 1.51314 D18 -0.63284 -0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67474 -0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 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0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.131451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367688 9.393046 -0.053799 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098569 10.919096 5.979710 7 7 0 2.727754 12.578491 4.577377 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215549 11.981485 10 6 0 3.039442 11.775700 5.626276 11 6 0 1.508605 12.177247 4.271046 12 6 0 -0.112515 10.433354 5.107232 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352998 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697875 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373148 10.060943 22 6 0 0.817160 5.799521 10.912014 23 6 0 2.015259 5.289618 10.393449 24 6 0 2.268004 5.364660 9.017973 25 6 0 1.329343 5.937606 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984002 11.826399 6.150799 33 1 0 0.881831 12.566878 3.480838 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732089 7.071789 8.952311 37 1 0 -1.024518 6.785524 10.479748 38 1 0 0.627227 5.750539 11.978822 39 1 0 3.196427 4.971452 8.617809 40 1 0 1.520082 5.990584 7.108874 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602562 11.481860 0.373419 44 1 0 -0.937600 11.088652 4.821834 45 1 0 -0.264827 10.108360 6.138164 46 1 0 -0.464706 6.500488 3.634450 47 1 0 -2.240777 6.497984 3.633347 48 1 0 -1.355305 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431361 3.904227 5.598979 2.832829 0.000000 6 N 5.897990 5.201973 6.229324 3.087743 1.348211 7 N 7.617659 5.368582 5.632450 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150121 10 C 7.183257 5.873627 6.196091 4.046335 2.079170 11 C 6.594926 4.059613 5.214795 3.773702 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527364 4.987028 5.904091 18 C 2.541438 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149155 20 C 3.980823 7.627109 9.487869 4.765582 6.028471 21 C 4.697831 8.716326 10.843324 6.088779 7.024701 22 C 6.071533 9.943519 11.643307 6.976334 7.934514 23 C 6.761467 10.213689 11.229751 6.781303 7.979720 24 C 6.292358 9.306082 9.926473 5.622815 7.116213 25 C 4.977433 7.985135 8.984961 4.484015 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961156 6.948734 6.857894 4.775336 3.121048 33 H 6.793467 3.460634 4.977412 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280769 6.221134 3.353831 4.118530 36 H 2.449561 7.230839 10.606883 6.051085 6.828121 37 H 4.422073 8.723769 11.369337 6.589991 7.276436 38 H 6.770049 10.806066 12.691769 7.998583 8.785116 39 H 7.118073 9.748722 9.769037 5.809882 7.443326 40 H 4.919145 7.364788 7.974902 3.631093 5.590396 41 H 6.557860 4.511602 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458656 44 H 4.156931 2.309378 6.129583 3.357636 2.073869 45 H 3.483352 3.833425 6.766255 2.730057 2.039104 46 H 4.209359 4.649950 5.476543 2.608508 5.161662 47 H 3.466510 4.391131 6.573764 3.933046 5.952801 48 H 4.608318 3.474439 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149611 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083591 12 C 2.426119 3.598539 3.370295 10.045093 3.464986 13 C 3.299055 4.401205 2.971501 10.015628 4.285088 14 C 4.598566 5.887867 2.477496 10.048368 5.715637 15 C 5.728481 6.915864 3.170396 10.356443 6.767158 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501425 19 C 8.212909 10.341302 6.483990 1.162038 9.051964 20 C 5.586510 7.825185 2.460863 5.391117 6.800051 21 C 6.496896 8.754495 3.730216 4.829993 7.667252 22 C 7.223550 9.472720 4.874597 3.508028 8.282045 23 C 7.153953 9.352113 5.086559 2.591445 8.114440 24 C 6.333365 8.483491 4.247803 3.510765 7.293843 25 C 5.497796 7.681080 2.867049 4.833027 6.595696 26 C 4.046128 4.374288 4.428893 11.355115 4.672013 27 C 4.424973 4.466753 5.189292 11.529597 4.794665 28 C 5.516537 5.054143 6.538650 12.845461 5.653722 29 C 6.208655 5.531390 7.209826 13.931131 6.336010 30 C 5.945526 5.452619 6.688143 13.797032 6.243180 31 C 4.932884 4.895910 5.361836 12.574545 5.461994 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231099 2.147082 6.148219 12.258994 3.143908 34 H 3.201825 4.964696 1.937981 8.169618 4.325854 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853713 8.903578 3.348550 7.711437 8.154744 37 H 6.862246 9.081629 4.070839 5.633877 8.060633 38 H 8.054078 10.286619 5.833978 3.487585 9.081640 39 H 6.598434 8.626227 4.888260 3.493139 7.434494 40 H 5.089193 7.160130 2.518055 5.648465 6.162314 41 H 4.207379 4.510719 4.934045 10.724500 4.581889 42 H 7.157953 6.259524 8.283498 14.934048 7.164463 43 H 6.741333 6.134125 7.447121 14.706842 7.016199 44 H 3.253881 3.964113 4.089458 10.979835 4.115340 45 H 2.503605 4.182481 2.757609 9.222775 3.736341 46 H 5.620918 6.929865 2.987798 9.629764 6.638847 47 H 6.624316 7.908859 3.466985 10.530736 7.727015 48 H 6.082190 6.931861 4.177761 11.319917 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347424 8.967277 8.931531 8.917520 9.256027 20 C 7.363530 5.360688 5.283152 4.931260 5.474571 21 C 8.356884 6.405038 6.528725 6.143629 6.764495 22 C 9.233414 7.485465 7.595816 7.341335 7.878814 23 C 9.229298 7.676557 7.630752 7.540171 7.927116 24 C 8.337946 6.830258 6.598510 6.595055 6.865480 25 C 7.362421 5.630383 5.342181 5.233174 5.556333 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620543 3.664088 28 C 4.368060 4.719046 3.806485 4.768241 4.659180 29 C 4.692148 5.078043 4.349579 5.121794 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687255 3.108497 2.562035 3.122625 3.617299 32 H 3.127964 4.450961 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568696 4.865851 5.897356 34 H 4.335536 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670587 37 H 8.604380 6.557617 6.819652 6.309627 7.042766 38 H 10.074185 8.348336 8.558681 8.273507 8.858487 39 H 8.582924 7.287360 6.940351 7.071510 7.207828 40 H 6.806482 5.139080 4.622450 4.606709 4.783136 41 H 3.970074 3.816285 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063915 43 H 5.035318 5.072337 4.697070 5.094412 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527670 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551298 12.920845 9.549410 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734758 7.891969 7.002999 8.833036 7.088816 33 H 5.726391 7.627606 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049923 9.628217 13.939479 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867903 44 H 3.387558 5.143021 5.010748 9.886221 6.130932 45 H 2.546514 3.913564 3.528524 8.130972 4.476561 46 H 2.764271 4.797624 4.187033 8.566515 5.081473 47 H 2.690366 4.481637 4.391712 9.422108 5.575192 48 H 3.434141 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000319 10.734775 9.492236 8.429261 29 C 10.846838 11.857042 11.718214 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188216 9.146917 7.882896 32 H 7.861688 8.307907 8.037757 7.274573 6.769198 33 H 9.091105 10.051054 10.100859 9.189847 8.135209 34 H 5.119822 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271653 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056705 8.683342 7.410343 6.424797 42 H 11.924514 12.923853 12.756460 11.548456 10.425894 43 H 11.052972 12.214991 12.322073 11.275182 10.009883 44 H 7.096865 8.254961 8.566858 7.787654 6.550975 45 H 5.418790 6.521229 6.821034 6.100100 4.907628 46 H 6.437412 7.422767 7.300719 6.143300 4.914370 47 H 6.772027 7.925769 8.079168 7.113911 5.803911 48 H 7.827755 8.929297 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636816 6.471278 7.242280 7.251113 33 H 3.123098 3.608471 4.018145 4.037121 3.598051 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338183 9.148763 10.518073 11.161009 10.515362 38 H 10.058897 10.640913 12.026476 12.853657 12.385884 39 H 8.153806 8.194046 9.479223 10.610475 10.587435 40 H 5.895922 6.129903 7.470283 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653170 4.737592 5.443674 5.226041 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956622 4.914226 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692564 8.555317 5.240097 5.202169 37 H 9.137867 8.320787 9.275934 5.648720 6.813209 38 H 11.038840 9.063656 10.896928 7.035366 8.940035 39 H 9.445045 7.327805 9.457078 5.023235 8.080635 40 H 7.124030 6.406680 7.537748 2.760472 5.623173 41 H 3.368442 5.282099 4.153952 3.166231 4.518356 42 H 3.389593 8.028343 4.804116 6.929047 6.056312 43 H 2.135144 8.044037 4.123775 6.554277 4.566894 44 H 2.794775 5.150979 2.700694 3.634144 2.571259 45 H 4.099359 4.583052 3.797436 2.546995 3.019468 46 H 4.247884 7.381623 6.215935 2.660786 3.061638 47 H 4.429021 8.571899 6.826815 3.898462 2.516649 48 H 3.068106 7.874336 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814390 10.102521 7.348762 5.443093 42 H 11.085498 12.244307 13.925660 11.587175 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034586 7.108900 9.064580 8.301792 6.104183 45 H 4.819499 5.519757 7.341637 6.672087 4.591759 46 H 5.809221 6.874063 8.448862 6.369907 4.033734 47 H 5.372338 6.959538 8.856131 7.532486 5.145950 48 H 6.701112 8.107869 9.919503 8.081774 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563338 7.190332 6.075222 1.773787 0.000000 46 H 3.492220 6.400045 6.061609 4.762852 4.396052 47 H 4.894154 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153496743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2674 1738. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000207 -0.000001006 -0.000000764 2 9 -0.000000030 -0.000000146 -0.000000128 3 9 0.000000915 0.000001369 0.000000547 4 8 0.000000233 0.000000296 0.000000095 5 7 -0.000000450 -0.000000059 0.000000022 6 7 -0.000000828 0.000000605 0.000001267 7 7 -0.000000732 0.000000337 0.000000810 8 7 0.000000069 -0.000000394 -0.000000268 9 7 -0.000000190 -0.000000198 0.000000071 10 6 -0.000000828 0.000000726 0.000000867 11 6 -0.000000779 0.000001068 0.000001404 12 6 -0.000000347 -0.000000280 0.000000107 13 6 -0.000000006 0.000000194 0.000000030 14 6 0.000000296 -0.000000264 -0.000000401 15 6 0.000000758 -0.000000117 -0.000000564 16 6 0.000000150 -0.000000480 -0.000000464 17 6 -0.000000139 -0.000001001 -0.000000738 18 6 -0.000000092 -0.000000714 -0.000000430 19 6 -0.000000296 -0.000000285 -0.000000091 20 6 -0.000000140 -0.000000550 -0.000000352 21 6 -0.000000435 -0.000000800 -0.000000572 22 6 -0.000000450 -0.000000716 -0.000000312 23 6 -0.000000175 -0.000000359 -0.000000133 24 6 0.000000030 -0.000000070 -0.000000198 25 6 0.000000034 -0.000000169 -0.000000175 26 6 0.000000299 0.000000338 0.000000136 27 6 0.000000571 0.000000750 0.000000236 28 6 0.000000583 0.000001029 0.000000406 29 6 0.000000633 0.000000834 0.000000323 30 6 0.000000417 0.000000439 0.000000093 31 6 0.000000162 0.000000254 0.000000012 32 1 -0.000000979 0.000000759 0.000001237 33 1 -0.000000582 0.000000442 0.000000801 34 1 0.000000136 0.000000145 0.000000108 35 1 0.000000159 -0.000000432 -0.000000438 36 1 -0.000000323 -0.000001302 -0.000000858 37 1 -0.000000573 -0.000001114 -0.000000546 38 1 -0.000000635 -0.000000942 -0.000000349 39 1 0.000000239 0.000000190 0.000000027 40 1 0.000000274 0.000000021 -0.000000140 41 1 0.000000583 0.000000879 0.000000356 42 1 0.000000728 0.000001030 0.000000410 43 1 0.000000304 0.000000319 0.000000079 44 1 -0.000000462 -0.000000199 0.000000133 45 1 -0.000000522 -0.000000228 0.000000187 46 1 0.000000872 0.000000084 -0.000000481 47 1 0.000000858 -0.000000351 -0.000000843 48 1 0.000000898 0.000000069 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000058 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= 4.09D-12 DEPred=-1.13D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.73753583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.472652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017050 10.803553 2.800265 3 9 0 2.367694 9.393056 -0.053795 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115163 11.191258 5.098503 6 7 0 2.098568 10.919101 5.979706 7 7 0 2.727741 12.578500 4.577372 8 7 0 -0.485000 7.382051 6.489157 9 7 0 3.758843 4.215541 11.981486 10 6 0 3.039438 11.775706 5.626267 11 6 0 1.508589 12.177260 4.271054 12 6 0 -0.112516 10.433351 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352991 7.109444 3.452106 16 6 0 -1.469534 7.890079 5.802521 17 6 0 -2.182031 7.279774 8.045879 18 6 0 -0.861744 7.036277 7.768035 19 6 0 2.977916 4.697867 11.268853 20 6 0 0.125392 6.445012 8.681239 21 6 0 -0.112204 6.373168 10.060945 22 6 0 0.817168 5.799539 10.912017 23 6 0 2.015256 5.289613 10.393449 24 6 0 2.267992 5.364634 9.017971 25 6 0 1.329333 5.937582 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174579 9.305670 1.964308 28 6 0 1.282527 9.740939 0.652594 29 6 0 0.310028 10.521393 0.047567 30 6 0 -0.809289 10.873660 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826404 6.150782 33 1 0 0.881808 12.566894 3.480852 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212377 8.964068 4.134453 36 1 0 -2.732085 7.071796 8.952313 37 1 0 -1.024499 6.785563 10.479751 38 1 0 0.627242 5.750574 11.978827 39 1 0 3.196407 4.971407 8.617805 40 1 0 1.520065 5.990545 7.108869 41 1 0 1.954797 8.699944 2.408058 42 1 0 0.430109 10.843375 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 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6.321448 9.527365 4.987027 5.904086 18 C 2.541439 6.340808 8.784345 4.085920 5.319627 19 C 8.185958 11.573507 12.272715 7.996031 9.149163 20 C 3.980823 7.627108 9.487871 4.765583 6.028474 21 C 4.697831 8.716319 10.843320 6.088773 7.024689 22 C 6.071533 9.943513 11.643304 6.976330 7.934505 23 C 6.761466 10.213690 11.229754 6.781305 7.979727 24 C 6.292357 9.306089 9.926483 5.622824 7.116234 25 C 4.977432 7.985142 8.984970 4.484025 6.091889 26 C 5.256061 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606129 4.791650 4.725791 31 C 5.591021 1.354064 4.064782 3.681010 3.695382 32 H 7.961156 6.948727 6.857873 4.775333 3.121048 33 H 6.793454 3.460627 4.977433 4.253126 2.136264 34 H 4.123363 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230835 10.606884 6.051083 6.828114 37 H 4.422073 8.723755 11.369327 6.589979 7.276410 38 H 6.770050 10.806057 12.691763 7.998575 8.785099 39 H 7.118072 9.748734 9.769053 5.809896 7.443360 40 H 4.919143 7.364801 7.974918 3.631113 5.590433 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984008 6.127524 43 H 7.349188 2.553719 4.506499 5.761040 5.458653 44 H 4.156919 2.309379 6.129585 3.357636 2.073868 45 H 3.483345 3.833428 6.766254 2.730057 2.039105 46 H 4.209362 4.649953 5.476549 2.608507 5.161664 47 H 3.466518 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474444 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401540 0.000000 9 N 9.149623 11.217093 7.629067 0.000000 10 C 1.320579 1.357134 5.698284 9.902649 0.000000 11 C 2.202393 1.319529 5.646982 11.309438 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299055 4.401204 2.971502 10.015630 4.285086 14 C 4.598568 5.887866 2.477496 10.048367 5.715636 15 C 5.728482 6.915863 3.170394 10.356440 6.767156 16 C 4.683772 6.410881 1.303407 8.889194 5.954829 17 C 5.986426 8.013296 2.305159 7.757094 7.302854 18 C 5.199798 7.333552 1.377326 6.859996 6.501429 19 C 8.212921 10.341319 6.483990 1.162038 9.051981 20 C 5.586517 7.825191 2.460862 5.391117 6.800060 21 C 6.496886 8.754485 3.730213 4.829993 7.667244 22 C 7.223544 9.472715 4.874595 3.508029 8.282041 23 C 7.153965 9.352126 5.086558 2.591445 8.114455 24 C 6.333393 8.483522 4.247804 3.510765 7.293876 25 C 5.497824 7.681110 2.867050 4.833027 6.595727 26 C 4.046124 4.374282 4.428894 11.355117 4.672006 27 C 4.424967 4.466747 5.189293 11.529601 4.794655 28 C 5.516530 5.054134 6.538652 12.845465 5.653709 29 C 6.208648 5.531379 7.209827 13.931135 6.335997 30 C 5.945520 5.452609 6.688144 13.797034 6.243169 31 C 4.932881 4.895902 5.361837 12.574547 5.461986 32 H 2.099364 2.149293 6.311795 9.590258 1.081614 33 H 3.231099 2.147082 6.148224 12.259005 3.143907 34 H 3.201830 4.964701 1.937982 8.169620 4.325857 35 H 5.080488 6.137187 3.321331 10.944401 6.141040 36 H 6.853711 8.903573 3.348550 7.711435 8.154743 37 H 6.862222 9.081603 4.070836 5.633878 8.060610 38 H 8.054063 10.286604 5.833976 3.487586 9.081626 39 H 6.598476 8.626274 4.888262 3.493139 7.434542 40 H 5.089238 7.160176 2.518059 5.648465 6.162361 41 H 4.207374 4.510716 4.934047 10.724504 4.581880 42 H 7.157946 6.259512 8.283499 14.934052 7.164448 43 H 6.741328 6.134113 7.447121 14.706844 7.016188 44 H 3.253882 3.964112 4.089456 10.979834 4.115340 45 H 2.503607 4.182482 2.757609 9.222774 3.736343 46 H 5.620920 6.929867 2.987794 9.629759 6.638846 47 H 6.624319 7.908858 3.466985 10.530734 7.727014 48 H 6.082188 6.931857 4.177758 11.319913 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479400 17 C 7.201066 4.781587 4.814261 3.912139 4.671089 18 C 6.654102 4.379648 4.269152 3.668531 4.344413 19 C 10.347436 8.967279 8.931533 8.917520 9.256024 20 C 7.363534 5.360686 5.283152 4.931260 5.474570 21 C 8.356871 6.405024 6.528718 6.143627 6.764496 22 C 9.233406 7.485454 7.595811 7.341333 7.878814 23 C 9.229308 7.676557 7.630753 7.540171 7.927113 24 C 8.337973 6.830269 6.598518 6.595056 6.865474 25 C 7.362447 5.630396 5.342190 5.233176 5.556327 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698468 3.578584 2.531648 3.620543 3.664090 28 C 4.368067 4.719046 3.806486 4.768242 4.659183 29 C 4.692151 5.078043 4.349579 5.121795 5.098814 30 C 4.377421 4.391278 3.848008 4.420007 4.640090 31 C 3.687254 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450961 5.212201 6.617679 7.616827 33 H 1.081243 2.861085 3.568704 4.865854 5.897364 34 H 4.335546 2.645419 1.922152 2.490588 3.086360 35 H 4.918216 2.741261 2.168083 1.093866 2.154942 36 H 8.121778 5.739933 5.873582 4.948500 5.670590 37 H 8.604352 6.557592 6.819639 6.309623 7.042770 38 H 10.074167 8.348319 8.558673 8.273504 8.858489 39 H 8.582966 7.287380 6.940364 7.071513 7.207820 40 H 6.806525 5.139104 4.622467 4.606712 4.783127 41 H 3.970086 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063918 43 H 5.035314 5.072337 4.697070 5.094413 5.353374 44 H 2.733551 1.091619 2.187424 2.819837 4.228800 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043585 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941197 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871048 7.235785 6.555914 10.538426 7.375725 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209150 7.960237 12.736004 9.093681 31 C 4.524968 6.847025 6.606918 11.493040 7.764079 32 H 6.734761 7.891971 7.003006 8.833057 7.088827 33 H 5.726391 7.627596 7.211632 11.268017 8.068062 34 H 2.449424 4.198627 3.183606 7.107947 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826437 2.740047 2.728140 4.582628 2.161682 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912614 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766981 8.659813 13.627685 9.867903 44 H 3.387553 5.143010 5.010742 9.886221 6.130928 45 H 2.546513 3.913556 3.528520 8.130972 4.476558 46 H 2.764271 4.797626 4.187031 8.566510 5.081471 47 H 2.690368 4.481644 4.391715 9.422106 5.575193 48 H 3.434142 5.704555 5.400857 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037087 7.928985 6.716768 27 C 8.706946 9.616766 9.374747 8.153617 7.066770 28 C 10.089808 11.000316 10.734778 9.492245 8.429270 29 C 10.846833 11.857038 11.718216 10.530618 9.386352 30 C 10.325529 11.435308 11.459014 10.365938 9.133236 31 C 8.970762 10.103968 10.188218 9.146924 7.882904 32 H 7.861683 8.307906 8.037775 7.274609 6.769231 33 H 9.091090 10.051044 10.100868 9.189872 8.135233 34 H 5.119817 6.011377 5.855899 4.737743 3.548401 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261541 9.056703 8.683345 7.410353 6.424808 42 H 11.924509 12.923849 12.756463 11.548465 10.425902 43 H 11.052965 12.214986 12.322074 11.275190 10.009890 44 H 7.096849 8.254948 8.566856 7.787663 6.550984 45 H 5.418774 6.521216 6.821033 6.100110 4.907639 46 H 6.437412 7.422766 7.300714 6.143292 4.914362 47 H 6.772034 7.925774 8.079167 7.113904 5.803903 48 H 7.827755 8.929296 8.928938 7.816087 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636801 6.471260 7.242263 7.251099 33 H 3.123109 3.608490 4.018163 4.037134 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148752 10.518062 11.160997 10.515349 38 H 10.058889 10.640905 12.026469 12.853649 12.385875 39 H 8.153820 8.194062 9.479238 10.610490 10.587448 40 H 5.895938 6.129921 7.470299 8.476719 8.315542 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653175 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663568 3.188118 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504150 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956623 4.914238 0.000000 35 H 2.824333 7.117139 4.793905 3.491830 0.000000 36 H 7.844001 8.692566 8.555303 5.240096 5.202169 37 H 9.137854 8.320766 9.275904 5.648709 6.813204 38 H 11.038832 9.063645 10.896908 7.035358 8.940032 39 H 9.445058 7.327857 9.457118 5.023248 8.080639 40 H 7.124045 6.406729 7.537788 2.760493 5.623177 41 H 3.368442 5.282084 4.153973 3.166232 4.518356 42 H 3.389593 8.028323 4.804127 6.929048 6.056312 43 H 2.135144 8.044024 4.123775 6.554277 4.566895 44 H 2.794776 5.150980 2.700688 3.634143 2.571259 45 H 4.099361 4.583055 3.797433 2.546994 3.019472 46 H 4.247888 7.381619 6.215948 2.660783 3.061639 47 H 4.429022 8.571897 6.826820 3.898461 2.516648 48 H 3.068109 7.874328 5.718276 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298455 4.957222 4.301648 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814380 10.102515 7.348778 5.443112 42 H 11.085497 12.244295 13.925653 11.587189 9.496234 43 H 9.711947 11.159180 13.134121 11.549285 9.234263 44 H 6.034574 7.108873 9.064561 8.301809 6.104203 45 H 4.819490 5.519730 7.341619 6.672104 4.591782 46 H 5.809224 6.874065 8.448863 6.369896 4.033721 47 H 5.372346 6.959549 8.856139 7.532474 5.145935 48 H 6.701116 8.107871 9.919504 8.081767 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492224 6.400051 6.061615 4.762852 4.396052 47 H 4.894155 6.877870 5.989448 4.917823 4.818020 48 H 3.550420 5.136700 4.551167 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151850231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000011 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3247 380. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000007 -0.000000999 -0.000000759 2 9 0.000000009 -0.000000188 -0.000000108 3 9 0.000000915 0.000001358 0.000000540 4 8 0.000000253 0.000000394 0.000000175 5 7 -0.000000864 0.000000836 0.000001204 6 7 -0.000000463 -0.000000040 0.000000083 7 7 -0.000001059 0.000001302 0.000001536 8 7 0.000000063 -0.000000334 -0.000000422 9 7 -0.000000315 -0.000000187 -0.000000016 10 6 -0.000000787 0.000000511 0.000001319 11 6 -0.000000420 -0.000000433 0.000000020 12 6 -0.000000478 0.000000170 0.000000341 13 6 0.000000175 0.000000091 0.000000013 14 6 0.000000245 -0.000000219 -0.000000330 15 6 0.000000766 -0.000000082 -0.000000558 16 6 -0.000000006 -0.000000515 -0.000000487 17 6 -0.000000283 -0.000001059 -0.000000703 18 6 -0.000000083 -0.000000617 -0.000000471 19 6 -0.000000189 -0.000000215 -0.000000045 20 6 -0.000000134 -0.000000564 -0.000000408 21 6 -0.000000385 -0.000000861 -0.000000335 22 6 -0.000000426 -0.000000766 -0.000000336 23 6 -0.000000219 -0.000000379 -0.000000192 24 6 0.000000069 -0.000000084 -0.000000042 25 6 0.000000115 -0.000000183 -0.000000211 26 6 0.000000255 0.000000377 0.000000099 27 6 0.000000463 0.000000761 0.000000354 28 6 0.000000737 0.000000962 0.000000380 29 6 0.000000593 0.000000848 0.000000286 30 6 0.000000323 0.000000459 0.000000189 31 6 0.000000244 0.000000198 0.000000102 32 1 -0.000000910 0.000000838 0.000001302 33 1 -0.000000585 0.000000434 0.000000711 34 1 0.000000174 0.000000170 -0.000000006 35 1 0.000000165 -0.000000402 -0.000000463 36 1 -0.000000385 -0.000001310 -0.000000835 37 1 -0.000000616 -0.000001142 -0.000000549 38 1 -0.000000652 -0.000000974 -0.000000400 39 1 0.000000229 0.000000241 0.000000028 40 1 0.000000307 0.000000056 -0.000000166 41 1 0.000000568 0.000000881 0.000000355 42 1 0.000000744 0.000001042 0.000000360 43 1 0.000000306 0.000000324 0.000000067 44 1 -0.000000550 -0.000000229 0.000000156 45 1 -0.000000535 -0.000000285 0.000000061 46 1 0.000000860 0.000000098 -0.000000484 47 1 0.000000879 -0.000000344 -0.000000838 48 1 0.000000890 0.000000061 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001536 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000080 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= 1.86D-11 DEPred=-1.47D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.82370962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.247676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017048 10.803559 2.800267 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115172 11.191254 5.098502 6 7 0 2.098570 10.919095 5.979711 7 7 0 2.727760 12.578487 4.577376 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215552 11.981485 10 6 0 3.039445 11.775698 5.626278 11 6 0 1.508613 12.177241 4.271041 12 6 0 -0.112513 10.433356 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372093 15 6 0 -1.353002 7.109453 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182036 7.279767 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697878 11.268851 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112219 6.373135 10.060941 22 6 0 0.817154 5.799509 10.912012 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268011 5.364676 9.017975 25 6 0 1.329349 5.937621 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740929 0.652591 29 6 0 0.310023 10.521385 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984003 11.826399 6.150804 33 1 0 0.881842 12.566870 3.480829 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964080 4.134459 36 1 0 -2.732091 7.071785 8.952310 37 1 0 -1.024530 6.785499 10.479746 38 1 0 0.627216 5.750516 11.978819 39 1 0 3.196439 4.971478 8.617812 40 1 0 1.520093 5.990609 7.108877 41 1 0 1.954789 8.699935 2.408056 42 1 0 0.430102 10.843365 -0.980664 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937597 11.088655 4.821833 45 1 0 -0.264825 10.108362 6.138164 46 1 0 -0.464710 6.500490 3.634450 47 1 0 -2.240781 6.497988 3.633350 48 1 0 -1.355310 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431365 3.904227 5.598980 2.832828 0.000000 6 N 5.897993 5.201973 6.229329 3.087744 1.348211 7 N 7.617663 5.368583 5.632453 4.462119 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359410 9 N 9.344968 12.690847 13.175349 9.030892 10.150119 10 C 7.183260 5.873629 6.196098 4.046335 2.079170 11 C 6.594932 4.059614 5.214790 3.773697 1.345978 12 C 4.082274 3.014364 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493499 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714103 3.809499 5.599077 2.948703 5.046147 16 C 1.736434 4.219199 7.160982 2.936183 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904095 18 C 2.541438 6.340809 8.784343 4.085921 5.319629 19 C 8.185959 11.573504 12.272709 7.996027 9.149153 20 C 3.980823 7.627109 9.487869 4.765583 6.028472 21 C 4.697831 8.716330 10.843327 6.088783 7.024711 22 C 6.071532 9.943522 11.643310 6.976337 7.934522 23 C 6.761467 10.213689 11.229750 6.781302 7.979719 24 C 6.292359 9.306078 9.926468 5.622810 7.116202 25 C 4.977434 7.985131 8.984956 4.484009 6.091856 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791649 4.725795 31 C 5.591025 1.354064 4.064782 3.681009 3.695385 32 H 7.961158 6.948735 6.857905 4.775338 3.121048 33 H 6.793473 3.460634 4.977402 4.253105 2.136264 34 H 4.123365 4.779631 5.735198 0.975462 3.193157 35 H 2.838204 2.280769 6.221133 3.353831 4.118529 36 H 2.449561 7.230841 10.606883 6.051086 6.828126 37 H 4.422072 8.723777 11.369344 6.589999 7.276454 38 H 6.770049 10.806072 12.691774 7.998589 8.785129 39 H 7.118074 9.748715 9.769029 5.809873 7.443308 40 H 4.919146 7.364780 7.974892 3.631081 5.590374 41 H 6.557860 4.511602 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127529 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156936 2.309377 6.129584 3.357636 2.073869 45 H 3.483356 3.833424 6.766256 2.730057 2.039104 46 H 4.209357 4.649948 5.476540 2.608509 5.161661 47 H 3.466506 4.391131 6.573762 3.933046 5.952801 48 H 4.608316 3.474438 4.879194 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409650 6.401533 0.000000 9 N 9.149607 11.217070 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902626 0.000000 11 C 2.202392 1.319529 5.646975 11.309421 2.083591 12 C 2.426119 3.598539 3.370295 10.045092 3.464986 13 C 3.299056 4.401205 2.971501 10.015628 4.285089 14 C 4.598566 5.887867 2.477497 10.048368 5.715637 15 C 5.728482 6.915864 3.170397 10.356445 6.767160 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986430 8.013303 2.305159 7.757095 7.302857 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212906 10.341297 6.483990 1.162038 9.051959 20 C 5.586510 7.825184 2.460863 5.391117 6.800050 21 C 6.496906 8.754505 3.730217 4.829993 7.667262 22 C 7.223558 9.472728 4.874597 3.508028 8.282053 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333351 8.483476 4.247802 3.510765 7.293828 25 C 5.497782 7.681066 2.867047 4.833027 6.595681 26 C 4.046129 4.374289 4.428893 11.355114 4.672016 27 C 4.424976 4.466755 5.189291 11.529596 4.794670 28 C 5.516541 5.054146 6.538650 12.845460 5.653728 29 C 6.208658 5.531393 7.209826 13.931130 6.336016 30 C 5.945528 5.452622 6.688142 13.797031 6.243184 31 C 4.932886 4.895912 5.361836 12.574544 5.461997 32 H 2.099364 2.149293 6.311787 9.590231 1.081614 33 H 3.231099 2.147082 6.148217 12.258990 3.143908 34 H 3.201825 4.964695 1.937981 8.169618 4.325854 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853717 8.903583 3.348550 7.711438 8.154748 37 H 6.862265 9.081649 4.070841 5.633877 8.060652 38 H 8.054092 10.286633 5.833979 3.487585 9.081654 39 H 6.598412 8.626203 4.888258 3.493139 7.434469 40 H 5.089168 7.160105 2.518053 5.648465 6.162288 41 H 4.207382 4.510720 4.934044 10.724499 4.581894 42 H 7.157957 6.259528 8.283497 14.934048 7.164468 43 H 6.741335 6.134128 7.447120 14.706841 7.016203 44 H 3.253881 3.964114 4.089459 10.979834 4.115340 45 H 2.503604 4.182480 2.757609 9.222774 3.736340 46 H 5.620919 6.929865 2.987799 9.629766 6.638848 47 H 6.624316 7.908859 3.466986 10.530738 7.727016 48 H 6.082191 6.931861 4.177762 11.319919 6.979246 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370257 1.552563 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877242 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781599 4.814265 3.912139 4.671084 18 C 6.654103 4.379654 4.269154 3.668531 4.344412 19 C 10.347420 8.967277 8.931531 8.917520 9.256029 20 C 7.363530 5.360690 5.283152 4.931260 5.474571 21 C 8.356894 6.405047 6.528730 6.143631 6.764494 22 C 9.233422 7.485472 7.595820 7.341336 7.878813 23 C 9.229295 7.676557 7.630752 7.540171 7.927117 24 C 8.337932 6.830251 6.598505 6.595054 6.865483 25 C 7.362407 5.630376 5.342176 5.233173 5.556336 26 C 3.298429 2.513575 1.523527 2.534454 2.996350 27 C 3.698455 3.578584 2.531648 3.620542 3.664087 28 C 4.368056 4.719047 3.806485 4.768240 4.659178 29 C 4.692146 5.078043 4.349578 5.121793 5.098809 30 C 4.377420 4.391277 3.848007 4.420005 4.640085 31 C 3.687253 3.108496 2.562035 3.122625 3.617298 32 H 3.127964 4.450961 5.212207 6.617682 7.616834 33 H 1.081243 2.861085 3.568692 4.865848 5.897351 34 H 4.335532 2.645419 1.922151 2.490588 3.086363 35 H 4.918215 2.741258 2.168082 1.093867 2.154942 36 H 8.121794 5.739945 5.873587 4.948500 5.670584 37 H 8.604400 6.557632 6.819661 6.309630 7.042764 38 H 10.074199 8.348347 8.558687 8.273509 8.858485 39 H 8.582901 7.287348 6.940343 7.071508 7.207832 40 H 6.806458 5.139065 4.622439 4.606707 4.783142 41 H 3.970068 3.816286 2.721735 3.860952 3.815909 42 H 5.524746 6.125767 5.433380 6.173120 6.063913 43 H 5.035317 5.072336 4.697069 5.094412 5.353369 44 H 2.733557 1.091619 2.187425 2.819839 4.228801 45 H 3.303255 1.091623 2.176916 2.727265 4.170429 46 H 6.043572 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861839 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299053 6.765069 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125459 8.527670 7.908387 11.874837 8.755638 29 C 6.573441 8.982843 8.551298 12.920844 9.549410 30 C 5.867105 8.209152 7.960238 12.736001 9.093680 31 C 4.524968 6.847028 6.606919 11.493037 7.764079 32 H 6.734758 7.891971 7.002999 8.833030 7.088815 33 H 5.726391 7.627612 7.211636 11.268002 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826443 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638202 10.049924 9.628216 13.939478 10.620298 43 H 6.511046 8.766984 8.659814 13.627682 9.867903 44 H 3.387560 5.143026 5.010751 9.886221 6.130934 45 H 2.546515 3.913568 3.528527 8.130972 4.476563 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690366 4.481633 4.391711 9.422109 5.575192 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037084 7.928972 6.716754 27 C 8.706955 9.616773 9.374743 8.153603 7.066755 28 C 10.089816 11.000322 10.734774 9.492231 8.429256 29 C 10.846842 11.857045 11.718213 10.530605 9.386339 30 C 10.325540 11.435316 11.459011 10.365925 9.133223 31 C 8.970773 10.103977 10.188216 9.146912 7.882891 32 H 7.861698 8.307914 8.037752 7.274556 6.769182 33 H 9.091115 10.051061 10.100857 9.189834 8.135196 34 H 5.119826 6.011385 5.855897 4.737730 3.548386 35 H 6.800504 8.070180 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683341 7.410337 6.424792 42 H 11.924518 12.923856 12.756459 11.548452 10.425889 43 H 11.052976 12.214995 12.322073 11.275178 10.009878 44 H 7.096874 8.254968 8.566859 7.787648 6.550969 45 H 5.418799 6.521236 6.821034 6.100093 4.907620 46 H 6.437411 7.422767 7.300721 6.143304 4.914374 47 H 6.772023 7.925766 8.079169 7.113916 5.803915 48 H 7.827754 8.929297 8.928943 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647204 5.636823 6.471287 7.242288 7.251119 33 H 3.123091 3.608462 4.018136 4.037114 3.598046 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758814 4.037039 4.994119 5.048804 4.095582 36 H 7.295106 8.311705 9.598269 10.022410 9.203770 37 H 8.338191 9.148770 10.518081 11.161016 10.515369 38 H 10.058903 10.640918 12.026482 12.853662 12.385889 39 H 8.153798 8.194038 9.479214 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381195 2.164873 1.084472 44 H 2.730379 3.975649 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320655 3.653167 4.737588 5.443671 5.226038 47 H 4.006114 4.725821 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433067 4.956624 4.914221 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844005 8.692567 8.555324 5.240098 5.202170 37 H 9.137875 8.320806 9.275954 5.648727 6.813212 38 H 11.038846 9.063671 10.896942 7.035371 8.940037 39 H 9.445037 7.327778 9.457057 5.023227 8.080633 40 H 7.124021 6.406653 7.537725 2.760459 5.623170 41 H 3.368442 5.282107 4.153943 3.166231 4.518355 42 H 3.389593 8.028351 4.804109 6.929047 6.056311 43 H 2.135144 8.044041 4.123773 6.554276 4.566894 44 H 2.794774 5.150978 2.700698 3.634144 2.571259 45 H 4.099359 4.583051 3.797438 2.546995 3.019467 46 H 4.247882 7.381626 6.215928 2.660787 3.061638 47 H 4.429020 8.571901 6.826811 3.898462 2.516650 48 H 3.068104 7.874341 5.718261 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102526 7.348753 5.443082 42 H 11.085498 12.244314 13.925666 11.587166 9.496210 43 H 9.711950 11.159201 13.134136 11.549264 9.234242 44 H 6.034591 7.108915 9.064591 8.301780 6.104170 45 H 4.819504 5.519773 7.341649 6.672075 4.591744 46 H 5.809220 6.874060 8.448861 6.369913 4.033742 47 H 5.372334 6.959531 8.856126 7.532493 5.145960 48 H 6.701109 8.107867 9.919502 8.081778 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492217 6.400042 6.061607 4.762852 4.396053 47 H 4.894152 6.877866 5.989445 4.917825 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153856058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 -0.000001021 -0.000000740 2 9 -0.000000069 -0.000000122 -0.000000133 3 9 0.000000898 0.000001379 0.000000559 4 8 0.000000207 0.000000259 0.000000080 5 7 -0.000000213 -0.000000617 -0.000000327 6 7 -0.000000974 0.000000954 0.000001710 7 7 -0.000000472 -0.000000088 0.000000525 8 7 0.000000077 -0.000000377 -0.000000296 9 7 -0.000000227 -0.000000146 0.000000031 10 6 -0.000000940 0.000000777 0.000000698 11 6 -0.000000973 0.000001802 0.000001950 12 6 -0.000000284 -0.000000425 0.000000007 13 6 -0.000000035 0.000000170 0.000000055 14 6 0.000000301 -0.000000281 -0.000000430 15 6 0.000000748 -0.000000131 -0.000000574 16 6 0.000000256 -0.000000490 -0.000000414 17 6 -0.000000173 -0.000000964 -0.000000714 18 6 -0.000000150 -0.000000708 -0.000000513 19 6 -0.000000275 -0.000000351 -0.000000065 20 6 -0.000000169 -0.000000545 -0.000000308 21 6 -0.000000426 -0.000000813 -0.000000501 22 6 -0.000000405 -0.000000724 -0.000000339 23 6 -0.000000219 -0.000000318 -0.000000123 24 6 0.000000038 -0.000000082 -0.000000152 25 6 0.000000106 -0.000000200 -0.000000213 26 6 0.000000317 0.000000330 0.000000154 27 6 0.000000596 0.000000747 0.000000213 28 6 0.000000588 0.000001029 0.000000393 29 6 0.000000630 0.000000839 0.000000334 30 6 0.000000429 0.000000442 0.000000062 31 6 0.000000162 0.000000256 -0.000000029 32 1 -0.000001020 0.000000726 0.000001200 33 1 -0.000000625 0.000000471 0.000000773 34 1 0.000000125 0.000000165 0.000000118 35 1 0.000000151 -0.000000444 -0.000000427 36 1 -0.000000304 -0.000001301 -0.000000865 37 1 -0.000000568 -0.000001099 -0.000000552 38 1 -0.000000629 -0.000000928 -0.000000361 39 1 0.000000240 0.000000175 0.000000018 40 1 0.000000262 0.000000014 -0.000000159 41 1 0.000000588 0.000000879 0.000000360 42 1 0.000000727 0.000001028 0.000000416 43 1 0.000000299 0.000000321 0.000000079 44 1 -0.000000442 -0.000000180 0.000000123 45 1 -0.000000517 -0.000000203 0.000000220 46 1 0.000000880 0.000000081 -0.000000478 47 1 0.000000854 -0.000000352 -0.000000846 48 1 0.000000900 0.000000068 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000792 RMS 0.000000110 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.27D-11 DEPred=-3.25D-11 R=-3.92D-01 Trust test=-3.92D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.54483698D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Quartic linear search produced a step of -0.59049. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 -0.00000 0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R34 2.64788 0.00000 -0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 0.00000 1.91130 A31 1.90425 -0.00000 -0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 -0.00000 0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 -0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 -0.00000 0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 0.00000 2.08800 A47 2.20511 -0.00000 -0.00000 0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 -0.00000 0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 -0.00000 0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 0.00000 2.13558 A75 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 -0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 A85 3.14345 -0.00000 -0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 -0.00000 0.00000 3.11785 D3 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00358 -0.00000 -0.00001 -0.00000 -0.00001 0.00356 D9 3.10748 -0.00000 -0.00001 -0.00000 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-3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.986956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686267 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367689 9.393049 -0.053798 4 8 0 1.083267 8.432205 4.456985 5 7 0 1.115167 11.191257 5.098502 6 7 0 2.098569 10.919099 5.979708 7 7 0 2.727749 12.578494 4.577372 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758845 4.215545 11.981486 10 6 0 3.039441 11.775703 5.626271 11 6 0 1.508599 12.177253 4.271048 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349252 8.335513 4.372091 15 6 0 -1.352995 7.109448 3.452107 16 6 0 -1.469535 7.890082 5.802522 17 6 0 -2.182033 7.279771 8.045879 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977919 4.697871 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373153 10.060943 22 6 0 0.817162 5.799525 10.912015 23 6 0 2.015258 5.289616 10.393449 24 6 0 2.268001 5.364653 9.017973 25 6 0 1.329340 5.937599 8.174888 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282524 9.740935 0.652593 29 6 0 0.310026 10.521389 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984003 11.826402 6.150790 33 1 0 0.881822 12.566884 3.480842 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071790 8.952312 37 1 0 -1.024513 6.785534 10.479749 38 1 0 0.627230 5.750547 11.978823 39 1 0 3.196421 4.971439 8.617809 40 1 0 1.520078 5.990573 7.108873 41 1 0 1.954794 8.699940 2.408057 42 1 0 0.430106 10.843370 -0.980662 43 1 0 -1.602561 11.481860 0.373419 44 1 0 -0.937601 11.088650 4.821835 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464704 6.500486 3.634452 47 1 0 -2.240774 6.497983 3.633346 48 1 0 -1.355300 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904226 5.598978 2.832831 0.000000 6 N 5.897991 5.201972 6.229321 3.087745 1.348211 7 N 7.617658 5.368578 5.632446 4.462122 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150126 10 C 7.183257 5.873624 6.196085 4.046335 2.079170 11 C 6.594924 4.059610 5.214798 3.773707 1.345978 12 C 4.082267 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340809 8.784344 4.085920 5.319629 19 C 8.185959 11.573506 12.272712 7.996029 9.149159 20 C 3.980823 7.627109 9.487870 4.765583 6.028473 21 C 4.697831 8.716325 10.843323 6.088777 7.024699 22 C 6.071533 9.943518 11.643307 6.976333 7.934514 23 C 6.761467 10.213690 11.229752 6.781304 7.979724 24 C 6.292358 9.306084 9.926477 5.622818 7.116220 25 C 4.977433 7.985137 8.984964 4.484018 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961158 6.948730 6.857885 4.775335 3.121048 33 H 6.793462 3.460630 4.977420 4.253117 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723766 11.369335 6.589988 7.276431 38 H 6.770049 10.806064 12.691768 7.998582 8.785114 39 H 7.118073 9.748726 9.769042 5.809886 7.443337 40 H 4.919144 7.364792 7.974907 3.631099 5.590407 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349190 2.553719 4.506499 5.761040 5.458654 44 H 4.156927 2.309379 6.129584 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730057 2.039104 46 H 4.209359 4.649952 5.476546 2.608508 5.161663 47 H 3.466512 4.391131 6.573764 3.933045 5.952802 48 H 4.608320 3.474442 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401537 0.000000 9 N 9.149617 11.217084 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902640 0.000000 11 C 2.202393 1.319529 5.646979 11.309432 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728482 6.915863 3.170395 10.356442 6.767157 16 C 4.683771 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302856 18 C 5.199797 7.333552 1.377326 6.859996 6.501428 19 C 8.212916 10.341311 6.483990 1.162038 9.051973 20 C 5.586515 7.825189 2.460862 5.391117 6.800057 21 C 6.496896 8.754495 3.730215 4.829993 7.667253 22 C 7.223552 9.472722 4.874596 3.508028 8.282048 23 C 7.153960 9.352120 5.086559 2.591445 8.114448 24 C 6.333375 8.483503 4.247803 3.510765 7.293855 25 C 5.497806 7.681091 2.867049 4.833027 6.595707 26 C 4.046126 4.374285 4.428894 11.355116 4.672010 27 C 4.424971 4.466750 5.189293 11.529599 4.794661 28 C 5.516535 5.054138 6.538651 12.845463 5.653716 29 C 6.208652 5.531384 7.209827 13.931133 6.336005 30 C 5.945523 5.452614 6.688143 13.797033 6.243175 31 C 4.932883 4.895906 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311792 9.590248 1.081614 33 H 3.231099 2.147082 6.148221 12.258999 3.143907 34 H 3.201828 4.964698 1.937981 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711436 8.154746 37 H 6.862243 9.081625 4.070838 5.633877 8.060630 38 H 8.054077 10.286619 5.833978 3.487585 9.081640 39 H 6.598448 8.626243 4.888260 3.493139 7.434511 40 H 5.089208 7.160145 2.518056 5.648465 6.162329 41 H 4.207377 4.510717 4.934045 10.724502 4.581885 42 H 7.157951 6.259518 8.283498 14.934050 7.164456 43 H 6.741331 6.134119 7.447121 14.706843 7.016194 44 H 3.253881 3.964113 4.089457 10.979835 4.115340 45 H 2.503606 4.182481 2.757609 9.222775 3.736342 46 H 5.620920 6.929866 2.987796 9.629761 6.638847 47 H 6.624318 7.908858 3.466986 10.530736 7.727015 48 H 6.082189 6.931858 4.177760 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781592 4.814263 3.912139 4.671086 18 C 6.654103 4.379651 4.269153 3.668531 4.344412 19 C 10.347430 8.967278 8.931532 8.917520 9.256026 20 C 7.363533 5.360688 5.283152 4.931260 5.474570 21 C 8.356882 6.405035 6.528724 6.143629 6.764495 22 C 9.233414 7.485463 7.595815 7.341335 7.878813 23 C 9.229303 7.676557 7.630753 7.540171 7.927114 24 C 8.337956 6.830261 6.598512 6.595055 6.865478 25 C 7.362430 5.630387 5.342184 5.233175 5.556331 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664089 28 C 4.368063 4.719046 3.806486 4.768241 4.659181 29 C 4.692149 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335540 2.645419 1.922151 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121785 5.739939 5.873584 4.948500 5.670587 37 H 8.604374 6.557610 6.819649 6.309626 7.042767 38 H 10.074182 8.348332 8.558679 8.273506 8.858487 39 H 8.582938 7.287366 6.940355 7.071510 7.207825 40 H 6.806496 5.139087 4.622455 4.606710 4.783133 41 H 3.970079 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433381 6.173121 6.063916 43 H 5.035315 5.072337 4.697070 5.094412 5.353372 44 H 2.733554 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764080 32 H 6.734760 7.891972 7.003004 8.833047 7.088823 33 H 5.726391 7.627603 7.211634 11.268012 8.068062 34 H 2.449424 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659814 13.627684 9.867904 44 H 3.387556 5.143017 5.010746 9.886221 6.130931 45 H 2.546514 3.913562 3.528523 8.130972 4.476561 46 H 2.764271 4.797623 4.187031 8.566513 5.081471 47 H 2.690367 4.481639 4.391713 9.422108 5.575193 48 H 3.434142 5.704552 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037086 7.928979 6.716762 27 C 8.706950 9.616769 9.374745 8.153611 7.066764 28 C 10.089812 11.000319 10.734776 9.492239 8.429263 29 C 10.846837 11.857042 11.718215 10.530613 9.386346 30 C 10.325534 11.435311 11.459013 10.365932 9.133230 31 C 8.970768 10.103972 10.188217 9.146919 7.882898 32 H 7.861691 8.307911 8.037767 7.274586 6.769210 33 H 9.091102 10.051052 10.100864 9.189856 8.135217 34 H 5.119821 6.011381 5.855898 4.737737 3.548394 35 H 6.800502 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683343 7.410346 6.424800 42 H 11.924513 12.923852 12.756461 11.548459 10.425896 43 H 11.052971 12.214990 12.322074 11.275185 10.009885 44 H 7.096861 8.254957 8.566858 7.787657 6.550978 45 H 5.418786 6.521226 6.821034 6.100102 4.907631 46 H 6.437411 7.422766 7.300716 6.143297 4.914367 47 H 6.772029 7.925771 8.079168 7.113909 5.803909 48 H 7.827755 8.929296 8.928939 7.816090 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471270 7.242273 7.251107 33 H 3.123102 3.608478 4.018152 4.037126 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338180 9.148760 10.518071 11.161006 10.515358 38 H 10.058895 10.640911 12.026475 12.853655 12.385882 39 H 8.153810 8.194051 9.479227 10.610480 10.587439 40 H 5.895926 6.129908 7.470288 8.476708 8.315531 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188117 3.927909 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914231 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844003 8.692568 8.555313 5.240097 5.202169 37 H 9.137863 8.320786 9.275927 5.648717 6.813208 38 H 11.038838 9.063659 10.896924 7.035364 8.940035 39 H 9.445049 7.327823 9.457091 5.023239 8.080636 40 H 7.124034 6.406696 7.537761 2.760477 5.623174 41 H 3.368442 5.282093 4.153960 3.166231 4.518356 42 H 3.389593 8.028334 4.804120 6.929047 6.056312 43 H 2.135144 8.044031 4.123774 6.554277 4.566894 44 H 2.794776 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019470 46 H 4.247886 7.381622 6.215940 2.660785 3.061638 47 H 4.429021 8.571898 6.826817 3.898462 2.516649 48 H 3.068107 7.874332 5.718269 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814388 10.102520 7.348767 5.443098 42 H 11.085498 12.244304 13.925659 11.587179 9.496223 43 H 9.711948 11.159190 13.134128 11.549276 9.234254 44 H 6.034582 7.108892 9.064575 8.301796 6.104188 45 H 4.819497 5.519750 7.341633 6.672091 4.591765 46 H 5.809221 6.874062 8.448861 6.369903 4.033729 47 H 5.372340 6.959541 8.856133 7.532483 5.145946 48 H 6.701113 8.107869 9.919503 8.081771 5.695857 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396052 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550420 5.136697 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152481546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000015 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000010 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000129 -0.000001027 -0.000000694 2 9 -0.000000081 -0.000000144 -0.000000085 3 9 0.000000867 0.000001380 0.000000580 4 8 0.000000269 0.000000342 0.000000098 5 7 -0.000000887 0.000000157 0.000000597 6 7 -0.000000453 0.000000254 0.000000888 7 7 -0.000000888 0.000000538 0.000001399 8 7 0.000000146 -0.000000391 -0.000000366 9 7 -0.000000263 -0.000000183 0.000000023 10 6 -0.000000847 0.000000894 0.000000773 11 6 -0.000000290 0.000000701 0.000000696 12 6 -0.000000454 -0.000000153 0.000000171 13 6 0.000000106 0.000000065 0.000000064 14 6 0.000000305 -0.000000249 -0.000000403 15 6 0.000000755 -0.000000094 -0.000000554 16 6 0.000000091 -0.000000506 -0.000000453 17 6 -0.000000260 -0.000001012 -0.000000706 18 6 -0.000000211 -0.000000612 -0.000000514 19 6 -0.000000430 -0.000000138 -0.000000253 20 6 -0.000000163 -0.000000553 -0.000000316 21 6 -0.000000381 -0.000000859 -0.000000314 22 6 -0.000000268 -0.000000796 -0.000000406 23 6 -0.000000164 -0.000000396 -0.000000061 24 6 0.000000061 -0.000000128 0.000000103 25 6 0.000000170 -0.000000218 -0.000000246 26 6 0.000000260 0.000000365 0.000000166 27 6 0.000000583 0.000000739 0.000000232 28 6 0.000000682 0.000001004 0.000000339 29 6 0.000000614 0.000000833 0.000000339 30 6 0.000000406 0.000000449 0.000000091 31 6 0.000000199 0.000000257 -0.000000018 32 1 -0.000001041 0.000000754 0.000001247 33 1 -0.000000672 0.000000441 0.000000709 34 1 0.000000134 0.000000160 0.000000071 35 1 0.000000137 -0.000000388 -0.000000455 36 1 -0.000000327 -0.000001297 -0.000000879 37 1 -0.000000589 -0.000001111 -0.000000569 38 1 -0.000000649 -0.000000930 -0.000000428 39 1 0.000000202 0.000000217 0.000000002 40 1 0.000000276 0.000000033 -0.000000193 41 1 0.000000582 0.000000870 0.000000374 42 1 0.000000734 0.000001032 0.000000402 43 1 0.000000303 0.000000321 0.000000081 44 1 -0.000000536 -0.000000169 0.000000124 45 1 -0.000000535 -0.000000272 0.000000190 46 1 0.000000881 0.000000089 -0.000000477 47 1 0.000000864 -0.000000346 -0.000000834 48 1 0.000000893 0.000000075 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000048 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= -1.27D-11 DEPred=-3.99D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.84415246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -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 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.857237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017048 10.803555 2.800267 3 9 0 2.367692 9.393054 -0.053796 4 8 0 1.083268 8.432202 4.456984 5 7 0 1.115165 11.191256 5.098503 6 7 0 2.098572 10.919097 5.979703 7 7 0 2.727740 12.578503 4.577375 8 7 0 -0.485001 7.382050 6.489156 9 7 0 3.758844 4.215545 11.981487 10 6 0 3.039439 11.775706 5.626267 11 6 0 1.508590 12.177258 4.271053 12 6 0 -0.112515 10.433349 5.107235 13 6 0 -0.056899 9.194239 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352992 7.109445 3.452105 16 6 0 -1.469535 7.890079 5.802520 17 6 0 -2.182033 7.279772 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977917 4.697871 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112205 6.373167 10.060945 22 6 0 0.817168 5.799539 10.912017 23 6 0 2.015256 5.289615 10.393450 24 6 0 2.267993 5.364637 9.017972 25 6 0 1.329333 5.937584 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740939 0.652594 29 6 0 0.310029 10.521394 0.047568 30 6 0 -0.809288 10.873661 0.794005 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984003 11.826405 6.150783 33 1 0 0.881808 12.566892 3.480852 34 1 0 0.929526 8.011445 5.323502 35 1 0 -2.212377 8.964069 4.134454 36 1 0 -2.732086 7.071793 8.952312 37 1 0 -1.024501 6.785560 10.479751 38 1 0 0.627241 5.750573 11.978826 39 1 0 3.196408 4.971412 8.617806 40 1 0 1.520066 5.990547 7.108869 41 1 0 1.954796 8.699942 2.408058 42 1 0 0.430109 10.843376 -0.980660 43 1 0 -1.602559 11.481863 0.373422 44 1 0 -0.937603 11.088645 4.821838 45 1 0 -0.264824 10.108353 6.138167 46 1 0 -0.464701 6.500483 3.634451 47 1 0 -2.240772 6.497979 3.633342 48 1 0 -1.355296 7.415904 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431356 3.904223 5.598977 2.832833 0.000000 6 N 5.897992 5.201970 6.229313 3.087743 1.348211 7 N 7.617654 5.368572 5.632448 4.462128 2.190075 8 N 2.554129 5.259445 7.415674 2.773447 4.359415 9 N 9.344967 12.690847 13.175353 9.030894 10.150126 10 C 7.183257 5.873620 6.196078 4.046337 2.079170 11 C 6.594919 4.059605 5.214803 3.773713 1.345978 12 C 4.082263 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435920 3.841394 15 C 3.714110 3.809503 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936183 4.251363 17 C 1.713962 6.321448 9.527365 4.987028 5.904087 18 C 2.541438 6.340807 8.784345 4.085920 5.319627 19 C 8.185958 11.573504 12.272714 7.996029 9.149159 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716318 10.843320 6.088773 7.024688 22 C 6.071533 9.943512 11.643304 6.976329 7.934504 23 C 6.761466 10.213688 11.229753 6.781304 7.979724 24 C 6.292357 9.306087 9.926482 5.622823 7.116231 25 C 4.977432 7.985141 8.984969 4.484023 6.091886 26 C 5.256062 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725790 31 C 5.591022 1.354064 4.064782 3.681010 3.695380 32 H 7.961158 6.948726 6.857875 4.775336 3.121048 33 H 6.793455 3.460625 4.977433 4.253126 2.136264 34 H 4.123364 4.779633 5.735198 0.975462 3.193162 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051084 6.828116 37 H 4.422073 8.723755 11.369328 6.589980 7.276411 38 H 6.770050 10.806056 12.691763 7.998575 8.785098 39 H 7.118072 9.748732 9.769052 5.809894 7.443355 40 H 4.919143 7.364800 7.974917 3.631111 5.590429 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127523 43 H 7.349188 2.553719 4.506499 5.761040 5.458651 44 H 4.156919 2.309378 6.129585 3.357636 2.073868 45 H 3.483347 3.833428 6.766254 2.730057 2.039105 46 H 4.209362 4.649953 5.476548 2.608507 5.161664 47 H 3.466517 4.391133 6.573765 3.933045 5.952802 48 H 4.608322 3.474444 4.879195 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409658 6.401541 0.000000 9 N 9.149618 11.217090 7.629067 0.000000 10 C 1.320579 1.357134 5.698286 9.902646 0.000000 11 C 2.202393 1.319529 5.646982 11.309434 2.083590 12 C 2.426120 3.598539 3.370293 10.045091 3.464986 13 C 3.299053 4.401206 2.971501 10.015628 4.285087 14 C 4.598568 5.887868 2.477496 10.048367 5.715637 15 C 5.728480 6.915866 3.170395 10.356441 6.767157 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986430 8.013297 2.305160 7.757094 7.302856 18 C 5.199799 7.333553 1.377326 6.859996 6.501431 19 C 8.212917 10.341316 6.483989 1.162038 9.051978 20 C 5.586517 7.825192 2.460862 5.391116 6.800061 21 C 6.496887 8.754485 3.730214 4.829992 7.667245 22 C 7.223544 9.472714 4.874595 3.508028 8.282041 23 C 7.153961 9.352125 5.086558 2.591445 8.114453 24 C 6.333388 8.483521 4.247804 3.510765 7.293873 25 C 5.497820 7.681109 2.867050 4.833027 6.595725 26 C 4.046121 4.374285 4.428894 11.355115 4.672006 27 C 4.424964 4.466752 5.189293 11.529599 4.794656 28 C 5.516527 5.054139 6.538651 12.845463 5.653710 29 C 6.208645 5.531381 7.209827 13.931133 6.335997 30 C 5.945517 5.452609 6.688143 13.797032 6.243167 31 C 4.932878 4.895902 5.361837 12.574545 5.461985 32 H 2.099364 2.149293 6.311797 9.590255 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201828 4.964705 1.937982 8.169618 4.325859 35 H 5.080488 6.137187 3.321331 10.944400 6.141041 36 H 6.853715 8.903574 3.348550 7.711435 8.154746 37 H 6.862226 9.081604 4.070836 5.633877 8.060612 38 H 8.054063 10.286603 5.833976 3.487585 9.081626 39 H 6.598468 8.626272 4.888261 3.493138 7.434538 40 H 5.089233 7.160175 2.518058 5.648465 6.162359 41 H 4.207371 4.510723 4.934046 10.724502 4.581882 42 H 7.157942 6.259514 8.283499 14.934050 7.164448 43 H 6.741325 6.134112 7.447121 14.706842 7.016186 44 H 3.253883 3.964112 4.089455 10.979830 4.115340 45 H 2.503609 4.182481 2.757608 9.222770 3.736343 46 H 5.620918 6.929871 2.987795 9.629760 6.638848 47 H 6.624318 7.908860 3.466985 10.530736 7.727015 48 H 6.082186 6.931860 4.177759 11.319914 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519972 1.503001 2.479400 17 C 7.201068 4.781587 4.814262 3.912140 4.671089 18 C 6.654102 4.379647 4.269152 3.668531 4.344413 19 C 10.347433 8.967275 8.931531 8.917519 9.256026 20 C 7.363533 5.360684 5.283151 4.931260 5.474571 21 C 8.356871 6.405023 6.528718 6.143627 6.764497 22 C 9.233405 7.485453 7.595810 7.341333 7.878815 23 C 9.229306 7.676554 7.630752 7.540170 7.927114 24 C 8.337970 6.830265 6.598516 6.595056 6.865476 25 C 7.362444 5.630393 5.342188 5.233176 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578584 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806486 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098814 30 C 4.377418 4.391278 3.848008 4.420007 4.640090 31 C 3.687251 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212202 6.617681 7.616830 33 H 1.081244 2.861085 3.568703 4.865853 5.897363 34 H 4.335546 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741260 2.168083 1.093867 2.154942 36 H 8.121779 5.739933 5.873583 4.948500 5.670590 37 H 8.604353 6.557592 6.819639 6.309623 7.042770 38 H 10.074167 8.348317 8.558672 8.273504 8.858489 39 H 8.582961 7.287376 6.940362 7.071512 7.207822 40 H 6.806521 5.139101 4.622465 4.606712 4.783129 41 H 3.970086 3.816285 2.721735 3.860953 3.815911 42 H 5.524748 6.125767 5.433381 6.173122 6.063918 43 H 5.035310 5.072337 4.697070 5.094413 5.353374 44 H 2.733552 1.091619 2.187424 2.819837 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043584 4.214328 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736330 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755640 29 C 6.573442 8.982842 8.551298 12.920846 9.549411 30 C 5.867105 8.209150 7.960237 12.736002 9.093680 31 C 4.524968 6.847025 6.606917 11.493038 7.764079 32 H 6.734763 7.891974 7.003008 8.833054 7.088828 33 H 5.726390 7.627596 7.211632 11.268013 8.068061 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647674 2.671689 3.407078 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387553 5.143010 5.010741 9.886217 6.130926 45 H 2.546513 3.913557 3.528519 8.130967 4.476556 46 H 2.764271 4.797626 4.187032 8.566512 5.081472 47 H 2.690368 4.481643 4.391715 9.422108 5.575194 48 H 3.434142 5.704555 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037207 9.080041 9.037085 7.928984 6.716767 27 C 8.706946 9.616765 9.374745 8.153616 7.066769 28 C 10.089808 11.000315 10.734777 9.492244 8.429269 29 C 10.846832 11.857038 11.718215 10.530617 9.386351 30 C 10.325529 11.435307 11.459012 10.365936 9.133235 31 C 8.970762 10.103968 10.188216 9.146923 7.882903 32 H 7.861685 8.307906 8.037774 7.274607 6.769231 33 H 9.091090 10.051043 10.100865 9.189868 8.135230 34 H 5.119817 6.011377 5.855898 4.737742 3.548400 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929322 4.249268 5.271651 5.283890 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056702 8.683344 7.410352 6.424806 42 H 11.924508 12.923848 12.756462 11.548464 10.425901 43 H 11.052965 12.214985 12.322073 11.275188 10.009889 44 H 7.096848 8.254946 8.566853 7.787660 6.550981 45 H 5.418773 6.521214 6.821029 6.100105 4.907635 46 H 6.437413 7.422768 7.300716 6.143294 4.914364 47 H 6.772035 7.925775 8.079169 7.113906 5.803905 48 H 7.827756 8.929297 8.928939 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647190 5.636803 6.471261 7.242263 7.251099 33 H 3.123108 3.608489 4.018162 4.037132 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148752 10.518063 11.160997 10.515349 38 H 10.058888 10.640905 12.026469 12.853648 12.385874 39 H 8.153818 8.194060 9.479237 10.610488 10.587446 40 H 5.895936 6.129919 7.470298 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663567 3.188117 3.927910 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956626 4.914238 0.000000 35 H 2.824332 7.117140 4.793903 3.491831 0.000000 36 H 7.844002 8.692569 8.555304 5.240097 5.202169 37 H 9.137854 8.320769 9.275904 5.648710 6.813204 38 H 11.038831 9.063646 10.896907 7.035358 8.940032 39 H 9.445056 7.327854 9.457113 5.023246 8.080639 40 H 7.124043 6.406728 7.537785 2.760490 5.623177 41 H 3.368442 5.282088 4.153973 3.166231 4.518355 42 H 3.389593 8.028323 4.804125 6.929047 6.056312 43 H 2.135144 8.044022 4.123771 6.554277 4.566894 44 H 2.794776 5.150980 2.700688 3.634143 2.571258 45 H 4.099361 4.583055 3.797434 2.546993 3.019473 46 H 4.247888 7.381622 6.215947 2.660783 3.061639 47 H 4.429022 8.571899 6.826819 3.898462 2.516648 48 H 3.068109 7.874330 5.718274 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308863 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814380 10.102514 7.348776 5.443110 42 H 11.085497 12.244295 13.925652 11.587187 9.496233 43 H 9.711947 11.159180 13.134120 11.549283 9.234262 44 H 6.034574 7.108872 9.064559 8.301804 6.104199 45 H 4.819491 5.519730 7.341617 6.672099 4.591778 46 H 5.809224 6.874066 8.448864 6.369899 4.033723 47 H 5.372345 6.959549 8.856140 7.532477 5.145938 48 H 6.701115 8.107871 9.919504 8.081769 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773788 0.000000 46 H 3.492223 6.400050 6.061615 4.762851 4.396052 47 H 4.894154 6.877870 5.989448 4.917822 4.818020 48 H 3.550420 5.136699 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152591099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000009 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2092 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000050 -0.000000990 -0.000000836 2 9 0.000000047 -0.000000178 -0.000000150 3 9 0.000000930 0.000001361 0.000000529 4 8 0.000000156 0.000000360 0.000000207 5 7 -0.000000220 0.000000308 0.000000570 6 7 -0.000000964 0.000000456 0.000000578 7 7 -0.000000758 0.000000856 0.000000813 8 7 0.000000028 -0.000000338 -0.000000310 9 7 -0.000000248 -0.000000194 0.000000032 10 6 -0.000000860 0.000000406 0.000001383 11 6 -0.000001063 0.000000337 0.000000906 12 6 -0.000000354 0.000000104 0.000000256 13 6 0.000000127 0.000000077 -0.000000007 14 6 0.000000224 -0.000000238 -0.000000330 15 6 0.000000738 -0.000000107 -0.000000597 16 6 0.000000006 -0.000000465 -0.000000496 17 6 -0.000000166 -0.000001038 -0.000000703 18 6 -0.000000001 -0.000000713 -0.000000433 19 6 -0.000000113 -0.000000333 0.000000055 20 6 -0.000000113 -0.000000559 -0.000000445 21 6 -0.000000431 -0.000000828 -0.000000484 22 6 -0.000000593 -0.000000680 -0.000000272 23 6 -0.000000192 -0.000000360 -0.000000259 24 6 0.000000052 -0.000000046 -0.000000254 25 6 0.000000030 -0.000000135 -0.000000172 26 6 0.000000266 0.000000372 0.000000059 27 6 0.000000437 0.000000780 0.000000366 28 6 0.000000721 0.000000952 0.000000413 29 6 0.000000578 0.000000868 0.000000287 30 6 0.000000319 0.000000460 0.000000189 31 6 0.000000247 0.000000144 0.000000120 32 1 -0.000000843 0.000000819 0.000001295 33 1 -0.000000516 0.000000439 0.000000795 34 1 0.000000169 0.000000198 -0.000000023 35 1 0.000000209 -0.000000444 -0.000000434 36 1 -0.000000389 -0.000001309 -0.000000821 37 1 -0.000000602 -0.000001145 -0.000000535 38 1 -0.000000650 -0.000000971 -0.000000333 39 1 0.000000251 0.000000211 0.000000026 40 1 0.000000303 0.000000027 -0.000000117 41 1 0.000000562 0.000000893 0.000000341 42 1 0.000000741 0.000001045 0.000000355 43 1 0.000000308 0.000000325 0.000000057 44 1 -0.000000456 -0.000000264 0.000000187 45 1 -0.000000502 -0.000000246 0.000000029 46 1 0.000000861 0.000000090 -0.000000483 47 1 0.000000884 -0.000000354 -0.000000851 48 1 0.000000889 0.000000047 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000552 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 0.000000051 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.68D-11 DEPred=-2.86D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.71585852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.931300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432206 4.456985 5 7 0 1.115169 11.191256 5.098502 6 7 0 2.098568 10.919099 5.979712 7 7 0 2.727755 12.578489 4.577373 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758847 4.215547 11.981485 10 6 0 3.039442 11.775700 5.626275 11 6 0 1.508604 12.177249 4.271047 12 6 0 -0.112514 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352998 7.109450 3.452108 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182034 7.279770 8.045879 18 6 0 -0.861745 7.036278 7.768036 19 6 0 2.977920 4.697873 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373146 10.060943 22 6 0 0.817159 5.799518 10.912014 23 6 0 2.015259 5.289617 10.393449 24 6 0 2.268005 5.364662 9.017974 25 6 0 1.329344 5.937608 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310025 10.521387 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437468 2.104075 32 1 0 3.984003 11.826399 6.150797 33 1 0 0.881830 12.566880 3.480838 34 1 0 0.929524 8.011450 5.323503 35 1 0 -2.212378 8.964076 4.134457 36 1 0 -2.732089 7.071789 8.952311 37 1 0 -1.024520 6.785520 10.479748 38 1 0 0.627224 5.750534 11.978821 39 1 0 3.196428 4.971454 8.617810 40 1 0 1.520084 5.990588 7.108875 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430105 10.843368 -0.980664 43 1 0 -1.602562 11.481859 0.373418 44 1 0 -0.937600 11.088652 4.821834 45 1 0 -0.264826 10.108360 6.138164 46 1 0 -0.464706 6.500488 3.634451 47 1 0 -2.240777 6.497984 3.633348 48 1 0 -1.355304 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431361 3.904227 5.598980 2.832830 0.000000 6 N 5.897990 5.201973 6.229327 3.087746 1.348211 7 N 7.617659 5.368581 5.632447 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359412 9 N 9.344968 12.690849 13.175351 9.030894 10.150123 10 C 7.183257 5.873627 6.196090 4.046334 2.079170 11 C 6.594926 4.059613 5.214797 3.773704 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904091 18 C 2.541438 6.340809 8.784344 4.085920 5.319629 19 C 8.185959 11.573506 12.272712 7.996029 9.149157 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716328 10.843325 6.088780 7.024704 22 C 6.071532 9.943520 11.643308 6.976335 7.934517 23 C 6.761467 10.213690 11.229752 6.781303 7.979722 24 C 6.292358 9.306082 9.926474 5.622815 7.116213 25 C 4.977433 7.985135 8.984961 4.484014 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695385 32 H 7.961156 6.948733 6.857893 4.775335 3.121048 33 H 6.793467 3.460634 4.977414 4.253113 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230839 10.606883 6.051084 6.828121 37 H 4.422072 8.723771 11.369339 6.589993 7.276440 38 H 6.770049 10.806068 12.691771 7.998585 8.785120 39 H 7.118073 9.748722 9.769037 5.809881 7.443326 40 H 4.919145 7.364788 7.974901 3.631092 5.590394 41 H 6.557860 4.511602 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156930 2.309379 6.129584 3.357636 2.073869 45 H 3.483352 3.833426 6.766255 2.730057 2.039104 46 H 4.209359 4.649950 5.476544 2.608508 5.161663 47 H 3.466510 4.391131 6.573764 3.933046 5.952802 48 H 4.608318 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149613 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902634 0.000000 11 C 2.202393 1.319529 5.646978 11.309428 2.083591 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299056 4.401203 2.971501 10.015629 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915863 3.170396 10.356443 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954827 17 C 5.986427 8.013300 2.305159 7.757095 7.302854 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212912 10.341305 6.483990 1.162038 9.051967 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496899 8.754498 3.730216 4.829993 7.667256 22 C 7.223553 9.472724 4.874597 3.508028 8.282049 23 C 7.153956 9.352115 5.086559 2.591445 8.114442 24 C 6.333366 8.483491 4.247803 3.510765 7.293844 25 C 5.497797 7.681079 2.867048 4.833027 6.595695 26 C 4.046130 4.374286 4.428894 11.355116 4.672013 27 C 4.424975 4.466750 5.189292 11.529598 4.794665 28 C 5.516540 5.054140 6.538651 12.845462 5.653722 29 C 6.208657 5.531388 7.209826 13.931132 6.336010 30 C 5.945527 5.452618 6.688143 13.797033 6.243179 31 C 4.932886 4.895909 5.361837 12.574546 5.461994 32 H 2.099364 2.149293 6.311788 9.590240 1.081614 33 H 3.231099 2.147082 6.148220 12.258996 3.143907 34 H 3.201828 4.964695 1.937981 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853713 8.903579 3.348550 7.711437 8.154745 37 H 6.862250 9.081634 4.070840 5.633877 8.060638 38 H 8.054082 10.286624 5.833978 3.487585 9.081645 39 H 6.598435 8.626225 4.888259 3.493139 7.434493 40 H 5.089192 7.160127 2.518055 5.648465 6.162311 41 H 4.207382 4.510716 4.934045 10.724501 4.581888 42 H 7.157956 6.259522 8.283498 14.934049 7.164462 43 H 6.741334 6.134124 7.447121 14.706843 7.016199 44 H 3.253881 3.964114 4.089458 10.979835 4.115340 45 H 2.503604 4.182481 2.757609 9.222775 3.736341 46 H 5.620921 6.929864 2.987798 9.629763 6.638847 47 H 6.624318 7.908858 3.466986 10.530736 7.727015 48 H 6.082192 6.931859 4.177761 11.319917 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654103 4.379652 4.269154 3.668531 4.344412 19 C 10.347426 8.967279 8.931532 8.917520 9.256027 20 C 7.363532 5.360689 5.283152 4.931260 5.474571 21 C 8.356887 6.405040 6.528727 6.143630 6.764494 22 C 9.233417 7.485467 7.595817 7.341335 7.878813 23 C 9.229300 7.676558 7.630753 7.540171 7.927115 24 C 8.337947 6.830258 6.598510 6.595055 6.865480 25 C 7.362421 5.630383 5.342181 5.233174 5.556333 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568697 4.865852 5.897357 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604384 6.557619 6.819654 6.309628 7.042766 38 H 10.074189 8.348338 8.558683 8.273508 8.858486 39 H 8.582924 7.287360 6.940351 7.071510 7.207828 40 H 6.806481 5.139079 4.622449 4.606709 4.783137 41 H 3.970076 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035318 5.072337 4.697070 5.094412 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493039 7.764080 32 H 6.734758 7.891969 7.003000 8.833039 7.088817 33 H 5.726392 7.627606 7.211635 11.268008 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387558 5.143021 5.010748 9.886222 6.130933 45 H 2.546514 3.913564 3.528525 8.130973 4.476562 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481637 4.391712 9.422108 5.575192 48 H 3.434142 5.704551 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153608 7.066761 28 C 10.089814 11.000321 10.734776 9.492236 8.429261 29 C 10.846839 11.857044 11.718215 10.530610 9.386344 30 C 10.325537 11.435314 11.459013 10.365930 9.133228 31 C 8.970770 10.103975 10.188217 9.146917 7.882896 32 H 7.861692 8.307911 8.037759 7.274573 6.769197 33 H 9.091107 10.051056 10.100861 9.189847 8.135209 34 H 5.119823 6.011383 5.855898 4.737735 3.548391 35 H 6.800503 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052973 12.214993 12.322074 11.275183 10.009883 44 H 7.096867 8.254962 8.566859 7.787654 6.550975 45 H 5.418792 6.521231 6.821035 6.100099 4.907627 46 H 6.437411 7.422766 7.300718 6.143300 4.914370 47 H 6.772026 7.925768 8.079168 7.113911 5.803911 48 H 7.827755 8.929296 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471277 7.242280 7.251113 33 H 3.123099 3.608474 4.018147 4.037123 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153806 8.194046 9.479223 10.610475 10.587434 40 H 5.895921 6.129902 7.470282 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226041 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914227 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692565 8.555317 5.240097 5.202169 37 H 9.137868 8.320792 9.275938 5.648721 6.813209 38 H 11.038842 9.063662 10.896931 7.035367 8.940036 39 H 9.445044 7.327803 9.457078 5.023234 8.080635 40 H 7.124029 6.406677 7.537747 2.760471 5.623172 41 H 3.368442 5.282097 4.153954 3.166231 4.518356 42 H 3.389593 8.028342 4.804118 6.929047 6.056312 43 H 2.135144 8.044036 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019468 46 H 4.247884 7.381622 6.215937 2.660786 3.061638 47 H 4.429021 8.571898 6.826816 3.898462 2.516649 48 H 3.068106 7.874336 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348761 5.443092 42 H 11.085498 12.244308 13.925662 11.587174 9.496218 43 H 9.711949 11.159195 13.134132 11.549272 9.234249 44 H 6.034585 7.108902 9.064582 8.301791 6.104181 45 H 4.819499 5.519760 7.341640 6.672085 4.591757 46 H 5.809221 6.874062 8.448861 6.369907 4.033735 47 H 5.372338 6.959536 8.856130 7.532486 5.145951 48 H 6.701111 8.107868 9.919502 8.081774 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152465192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2449 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2365 79. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000185 -0.000001005 -0.000000725 2 9 -0.000000040 -0.000000163 -0.000000120 3 9 0.000000932 0.000001361 0.000000534 4 8 0.000000275 0.000000304 0.000000101 5 7 -0.000000786 0.000000321 0.000000609 6 7 -0.000000606 0.000000291 0.000000715 7 7 -0.000000817 0.000000827 0.000001298 8 7 0.000000036 -0.000000379 -0.000000384 9 7 -0.000000296 -0.000000155 -0.000000018 10 6 -0.000000779 0.000000691 0.000000921 11 6 -0.000000502 0.000000314 0.000000787 12 6 -0.000000407 -0.000000152 0.000000198 13 6 0.000000033 0.000000218 0.000000008 14 6 0.000000285 -0.000000243 -0.000000390 15 6 0.000000777 -0.000000094 -0.000000538 16 6 0.000000211 -0.000000544 -0.000000431 17 6 -0.000000243 -0.000001019 -0.000000717 18 6 -0.000000110 -0.000000638 -0.000000477 19 6 -0.000000080 -0.000000370 0.000000086 20 6 -0.000000158 -0.000000560 -0.000000329 21 6 -0.000000421 -0.000000806 -0.000000510 22 6 -0.000000466 -0.000000724 -0.000000310 23 6 -0.000000292 -0.000000313 -0.000000178 24 6 0.000000054 -0.000000076 -0.000000201 25 6 0.000000047 -0.000000179 -0.000000218 26 6 0.000000306 0.000000347 0.000000147 27 6 0.000000544 0.000000747 0.000000268 28 6 0.000000594 0.000001025 0.000000417 29 6 0.000000641 0.000000831 0.000000298 30 6 0.000000393 0.000000440 0.000000122 31 6 0.000000185 0.000000271 0.000000040 32 1 -0.000001004 0.000000794 0.000001233 33 1 -0.000000616 0.000000460 0.000000725 34 1 0.000000162 0.000000138 0.000000090 35 1 0.000000131 -0.000000416 -0.000000456 36 1 -0.000000324 -0.000001305 -0.000000859 37 1 -0.000000572 -0.000001108 -0.000000548 38 1 -0.000000616 -0.000000948 -0.000000354 39 1 0.000000259 0.000000181 0.000000036 40 1 0.000000279 0.000000033 -0.000000167 41 1 0.000000591 0.000000873 0.000000354 42 1 0.000000734 0.000001030 0.000000402 43 1 0.000000301 0.000000322 0.000000079 44 1 -0.000000517 -0.000000196 0.000000111 45 1 -0.000000559 -0.000000250 0.000000190 46 1 0.000000869 0.000000091 -0.000000483 47 1 0.000000860 -0.000000343 -0.000000836 48 1 0.000000899 0.000000074 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000033 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.36D-12 DEPred=-5.93D-12 R=-2.30D-01 Trust test=-2.30D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.93490160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 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3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.133697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973211 6.686266 2 9 0 -2.017049 10.803554 2.800267 3 9 0 2.367692 9.393054 -0.053796 4 8 0 1.083268 8.432203 4.456984 5 7 0 1.115165 11.191257 5.098503 6 7 0 2.098570 10.919097 5.979704 7 7 0 2.727741 12.578502 4.577376 8 7 0 -0.485001 7.382051 6.489157 9 7 0 3.758844 4.215544 11.981487 10 6 0 3.039439 11.775705 5.626268 11 6 0 1.508592 12.177257 4.271052 12 6 0 -0.112516 10.433350 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352992 7.109445 3.452106 16 6 0 -1.469535 7.890079 5.802520 17 6 0 -2.182032 7.279772 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977917 4.697870 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112205 6.373166 10.060945 22 6 0 0.817167 5.799538 10.912017 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267994 5.364638 9.017971 25 6 0 1.329334 5.937585 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740939 0.652594 29 6 0 0.310028 10.521393 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984002 11.826405 6.150786 33 1 0 0.881811 12.566890 3.480850 34 1 0 0.929526 8.011446 5.323502 35 1 0 -2.212377 8.964069 4.134454 36 1 0 -2.732086 7.071794 8.952312 37 1 0 -1.024502 6.785559 10.479751 38 1 0 0.627241 5.750571 11.978826 39 1 0 3.196409 4.971414 8.617806 40 1 0 1.520066 5.990549 7.108870 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430109 10.843375 -0.980660 43 1 0 -1.602560 11.481862 0.373421 44 1 0 -0.937603 11.088646 4.821837 45 1 0 -0.264826 10.108355 6.138166 46 1 0 -0.464701 6.500484 3.634451 47 1 0 -2.240771 6.497980 3.633343 48 1 0 -1.355296 7.415904 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904224 5.598977 2.832832 0.000000 6 N 5.897990 5.201970 6.229314 3.087742 1.348211 7 N 7.617654 5.368574 5.632447 4.462127 2.190075 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175354 9.030894 10.150126 10 C 7.183255 5.873622 6.196080 4.046336 2.079170 11 C 6.594919 4.059607 5.214801 3.773711 1.345978 12 C 4.082263 3.014365 5.819784 2.420188 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714110 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321448 9.527365 4.987027 5.904087 18 C 2.541438 6.340807 8.784345 4.085920 5.319627 19 C 8.185959 11.573505 12.272714 7.996030 9.149160 20 C 3.980823 7.627107 9.487871 4.765583 6.028472 21 C 4.697831 8.716319 10.843320 6.088773 7.024689 22 C 6.071533 9.943513 11.643304 6.976330 7.934505 23 C 6.761467 10.213689 11.229754 6.781304 7.979724 24 C 6.292357 9.306087 9.926482 5.622823 7.116230 25 C 4.977432 7.985140 8.984969 4.484023 6.091885 26 C 5.256061 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911243 2.342795 3.606130 4.791650 4.725791 31 C 5.591022 1.354064 4.064782 3.681010 3.695381 32 H 7.961157 6.948728 6.857878 4.775335 3.121048 33 H 6.793456 3.460627 4.977429 4.253123 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230835 10.606883 6.051083 6.828115 37 H 4.422073 8.723756 11.369328 6.589981 7.276412 38 H 6.770050 10.806057 12.691763 7.998576 8.785100 39 H 7.118072 9.748732 9.769051 5.809894 7.443354 40 H 4.919143 7.364799 7.974916 3.631111 5.590427 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127524 43 H 7.349188 2.553719 4.506499 5.761040 5.458652 44 H 4.156921 2.309378 6.129584 3.357636 2.073868 45 H 3.483347 3.833427 6.766255 2.730057 2.039105 46 H 4.209361 4.649953 5.476548 2.608507 5.161664 47 H 3.466517 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474443 4.879196 3.346269 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401540 0.000000 9 N 9.149619 11.217089 7.629068 0.000000 10 C 1.320579 1.357134 5.698285 9.902645 0.000000 11 C 2.202392 1.319529 5.646981 11.309434 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299053 4.401206 2.971501 10.015629 4.285087 14 C 4.598567 5.887868 2.477496 10.048367 5.715637 15 C 5.728480 6.915866 3.170395 10.356441 6.767157 16 C 4.683772 6.410882 1.303407 8.889194 5.954830 17 C 5.986428 8.013296 2.305159 7.757095 7.302854 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212917 10.341315 6.483990 1.162038 9.051977 20 C 5.586516 7.825191 2.460862 5.391117 6.800059 21 C 6.496887 8.754485 3.730214 4.829993 7.667244 22 C 7.223544 9.472714 4.874595 3.508029 8.282041 23 C 7.153961 9.352124 5.086559 2.591445 8.114452 24 C 6.333387 8.483518 4.247804 3.510765 7.293871 25 C 5.497819 7.681107 2.867050 4.833027 6.595723 26 C 4.046122 4.374285 4.428894 11.355116 4.672007 27 C 4.424965 4.466752 5.189293 11.529600 4.794657 28 C 5.516528 5.054139 6.538651 12.845464 5.653711 29 C 6.208647 5.531383 7.209827 13.931134 6.335999 30 C 5.945519 5.452611 6.688143 13.797033 6.243170 31 C 4.932879 4.895904 5.361837 12.574546 5.461987 32 H 2.099364 2.149293 6.311796 9.590254 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201827 4.964703 1.937982 8.169619 4.325858 35 H 5.080487 6.137188 3.321331 10.944400 6.141041 36 H 6.853713 8.903573 3.348550 7.711435 8.154744 37 H 6.862226 9.081605 4.070836 5.633878 8.060612 38 H 8.054064 10.286603 5.833976 3.487586 9.081626 39 H 6.598467 8.626269 4.888261 3.493139 7.434536 40 H 5.089230 7.160172 2.518058 5.648466 6.162356 41 H 4.207371 4.510721 4.934046 10.724503 4.581882 42 H 7.157944 6.259516 8.283499 14.934051 7.164450 43 H 6.741326 6.134115 7.447121 14.706842 7.016189 44 H 3.253883 3.964112 4.089456 10.979833 4.115340 45 H 2.503608 4.182481 2.757609 9.222772 3.736343 46 H 5.620917 6.929870 2.987795 9.629760 6.638847 47 H 6.624317 7.908860 3.466985 10.530736 7.727015 48 H 6.082186 6.931860 4.177759 11.319914 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201067 4.781588 4.814262 3.912139 4.671089 18 C 6.654101 4.379648 4.269152 3.668531 4.344413 19 C 10.347432 8.967277 8.931532 8.917520 9.256026 20 C 7.363533 5.360685 5.283151 4.931260 5.474571 21 C 8.356872 6.405025 6.528719 6.143627 6.764497 22 C 9.233405 7.485454 7.595811 7.341333 7.878815 23 C 9.229305 7.676555 7.630753 7.540171 7.927114 24 C 8.337968 6.830266 6.598516 6.595056 6.865476 25 C 7.362442 5.630393 5.342188 5.233176 5.556328 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578584 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098814 30 C 4.377419 4.391278 3.848008 4.420006 4.640090 31 C 3.687252 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617681 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335544 2.645419 1.922152 2.490588 3.086360 35 H 4.918215 2.741260 2.168083 1.093867 2.154942 36 H 8.121779 5.739934 5.873583 4.948500 5.670590 37 H 8.604354 6.557594 6.819640 6.309623 7.042770 38 H 10.074168 8.348319 8.558673 8.273505 8.858489 39 H 8.582958 7.287376 6.940362 7.071512 7.207822 40 H 6.806518 5.139100 4.622464 4.606712 4.783128 41 H 3.970083 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433381 6.173122 6.063917 43 H 5.035312 5.072336 4.697070 5.094413 5.353374 44 H 2.733552 1.091619 2.187424 2.819837 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171882 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555914 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551298 12.920847 9.549411 30 C 5.867105 8.209149 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764079 32 H 6.734762 7.891972 7.003006 8.833053 7.088826 33 H 5.726390 7.627597 7.211632 11.268014 8.068061 34 H 2.449425 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766980 8.659813 13.627683 9.867903 44 H 3.387554 5.143011 5.010742 9.886219 6.130927 45 H 2.546513 3.913557 3.528520 8.130970 4.476557 46 H 2.764271 4.797625 4.187032 8.566512 5.081471 47 H 2.690368 4.481643 4.391715 9.422108 5.575194 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037086 7.928983 6.716766 27 C 8.706946 9.616766 9.374746 8.153616 7.066769 28 C 10.089808 11.000316 10.734777 9.492244 8.429268 29 C 10.846833 11.857038 11.718216 10.530617 9.386351 30 C 10.325529 11.435307 11.459013 10.365936 9.133234 31 C 8.970762 10.103968 10.188217 9.146923 7.882902 32 H 7.861683 8.307905 8.037772 7.274604 6.769228 33 H 9.091091 10.051043 10.100865 9.189867 8.135228 34 H 5.119817 6.011377 5.855898 4.737741 3.548399 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929321 4.249268 5.271651 5.283890 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683345 7.410351 6.424806 42 H 11.924509 12.923849 12.756462 11.548464 10.425901 43 H 11.052965 12.214986 12.322073 11.275188 10.009888 44 H 7.096850 8.254948 8.566855 7.787661 6.550982 45 H 5.418775 6.521216 6.821031 6.100107 4.907636 46 H 6.437413 7.422767 7.300716 6.143294 4.914363 47 H 6.772034 7.925775 8.079168 7.113906 5.803905 48 H 7.827756 8.929297 8.928939 7.816088 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636805 6.471264 7.242266 7.251101 33 H 3.123106 3.608486 4.018159 4.037130 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148753 10.518063 11.160998 10.515350 38 H 10.058889 10.640906 12.026469 12.853649 12.385875 39 H 8.153817 8.194059 9.479236 10.610488 10.587446 40 H 5.895936 6.129918 7.470297 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653174 4.737597 5.443680 5.226046 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504151 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956625 4.914236 0.000000 35 H 2.824332 7.117140 4.793904 3.491831 0.000000 36 H 7.844001 8.692567 8.555305 5.240097 5.202169 37 H 9.137854 8.320768 9.275906 5.648710 6.813204 38 H 11.038832 9.063645 10.896909 7.035359 8.940033 39 H 9.445055 7.327851 9.457111 5.023246 8.080638 40 H 7.124042 6.406724 7.537782 2.760489 5.623176 41 H 3.368442 5.282088 4.153970 3.166231 4.518356 42 H 3.389593 8.028327 4.804124 6.929048 6.056312 43 H 2.135144 8.044025 4.123773 6.554277 4.566894 44 H 2.794775 5.150980 2.700689 3.634143 2.571258 45 H 4.099360 4.583055 3.797434 2.546994 3.019472 46 H 4.247888 7.381621 6.215945 2.660784 3.061639 47 H 4.429022 8.571898 6.826819 3.898462 2.516648 48 H 3.068109 7.874330 5.718273 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814381 10.102515 7.348776 5.443109 42 H 11.085497 12.244296 13.925653 11.587187 9.496232 43 H 9.711946 11.159181 13.134121 11.549282 9.234261 44 H 6.034575 7.108875 9.064562 8.301805 6.104199 45 H 4.819491 5.519732 7.341619 6.672101 4.591779 46 H 5.809224 6.874065 8.448864 6.369899 4.033723 47 H 5.372345 6.959549 8.856140 7.532477 5.145938 48 H 6.701115 8.107871 9.919504 8.081768 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492223 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877869 5.989448 4.917823 4.818019 48 H 3.550420 5.136699 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152831290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2407 2203. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000058 -0.000001007 -0.000000784 2 9 -0.000000005 -0.000000158 -0.000000129 3 9 0.000000880 0.000001372 0.000000564 4 8 0.000000186 0.000000387 0.000000151 5 7 -0.000000322 0.000000156 0.000000516 6 7 -0.000000810 0.000000458 0.000000800 7 7 -0.000000805 0.000000623 0.000000879 8 7 0.000000109 -0.000000346 -0.000000303 9 7 -0.000000238 -0.000000200 0.000000047 10 6 -0.000000897 0.000000547 0.000001232 11 6 -0.000000860 0.000000669 0.000000885 12 6 -0.000000377 0.000000032 0.000000209 13 6 0.000000152 -0.000000007 0.000000047 14 6 0.000000244 -0.000000257 -0.000000358 15 6 0.000000742 -0.000000104 -0.000000587 16 6 -0.000000028 -0.000000453 -0.000000493 17 6 -0.000000196 -0.000001032 -0.000000694 18 6 -0.000000090 -0.000000678 -0.000000489 19 6 -0.000000408 -0.000000153 -0.000000226 20 6 -0.000000132 -0.000000556 -0.000000410 21 6 -0.000000369 -0.000000870 -0.000000353 22 6 -0.000000393 -0.000000767 -0.000000348 23 6 -0.000000141 -0.000000392 -0.000000170 24 6 0.000000060 -0.000000085 0.000000004 25 6 0.000000130 -0.000000192 -0.000000170 26 6 0.000000272 0.000000371 0.000000102 27 6 0.000000493 0.000000763 0.000000321 28 6 0.000000754 0.000000957 0.000000350 29 6 0.000000576 0.000000856 0.000000318 30 6 0.000000341 0.000000466 0.000000156 31 6 0.000000216 0.000000186 0.000000051 32 1 -0.000000914 0.000000792 0.000001275 33 1 -0.000000562 0.000000437 0.000000767 34 1 0.000000145 0.000000190 0.000000001 35 1 0.000000182 -0.000000425 -0.000000440 36 1 -0.000000380 -0.000001306 -0.000000844 37 1 -0.000000616 -0.000001148 -0.000000546 38 1 -0.000000662 -0.000000970 -0.000000410 39 1 0.000000211 0.000000247 0.000000023 40 1 0.000000309 0.000000043 -0.000000151 41 1 0.000000567 0.000000880 0.000000360 42 1 0.000000740 0.000001039 0.000000369 43 1 0.000000310 0.000000322 0.000000065 44 1 -0.000000493 -0.000000230 0.000000181 45 1 -0.000000502 -0.000000256 0.000000075 46 1 0.000000870 0.000000092 -0.000000478 47 1 0.000000880 -0.000000350 -0.000000846 48 1 0.000000888 0.000000056 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000549 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 0.000000044 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= 4.00D-11 DEPred=-5.13D-12 R=-7.80D+00 Trust test=-7.80D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.06877449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000020 0.000004 NO Predicted change in Energy=-1.183326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686268 2 9 0 -2.017049 10.803559 2.800265 3 9 0 2.367684 9.393041 -0.053800 4 8 0 1.083265 8.432206 4.456985 5 7 0 1.115171 11.191256 5.098502 6 7 0 2.098567 10.919100 5.979714 7 7 0 2.727762 12.578483 4.577370 8 7 0 -0.485001 7.382059 6.489160 9 7 0 3.758849 4.215550 11.981485 10 6 0 3.039445 11.775697 5.626276 11 6 0 1.508610 12.177245 4.271044 12 6 0 -0.112513 10.433356 5.107232 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349254 8.335517 4.372093 15 6 0 -1.353001 7.109452 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182035 7.279769 8.045879 18 6 0 -0.861746 7.036278 7.768037 19 6 0 2.977921 4.697875 11.268851 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112220 6.373134 10.060942 22 6 0 0.817154 5.799507 10.912012 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268011 5.364676 9.017976 25 6 0 1.329350 5.937621 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282521 9.740930 0.652591 29 6 0 0.310023 10.521385 0.047564 30 6 0 -0.809292 10.873657 0.794001 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984005 11.826396 6.150799 33 1 0 0.881838 12.566874 3.480832 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212379 8.964079 4.134459 36 1 0 -2.732090 7.071787 8.952311 37 1 0 -1.024530 6.785498 10.479746 38 1 0 0.627215 5.750513 11.978818 39 1 0 3.196439 4.971478 8.617813 40 1 0 1.520094 5.990610 7.108878 41 1 0 1.954790 8.699936 2.408056 42 1 0 0.430103 10.843364 -0.980665 43 1 0 -1.602562 11.481860 0.373417 44 1 0 -0.937598 11.088655 4.821834 45 1 0 -0.264825 10.108362 6.138164 46 1 0 -0.464709 6.500490 3.634451 47 1 0 -2.240780 6.497987 3.633350 48 1 0 -1.355309 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904229 5.598981 2.832829 0.000000 6 N 5.897991 5.201975 6.229332 3.087748 1.348211 7 N 7.617662 5.368583 5.632445 4.462115 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359411 9 N 9.344968 12.690849 13.175350 9.030893 10.150121 10 C 7.183259 5.873629 6.196094 4.046333 2.079170 11 C 6.594931 4.059615 5.214794 3.773700 1.345978 12 C 4.082273 3.014366 5.819785 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809499 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987028 5.904094 18 C 2.541439 6.340811 8.784343 4.085920 5.319629 19 C 8.185959 11.573506 12.272710 7.996028 9.149155 20 C 3.980823 7.627111 9.487869 4.765583 6.028473 21 C 4.697831 8.716332 10.843328 6.088784 7.024713 22 C 6.071532 9.943524 11.643310 6.976338 7.934524 23 C 6.761467 10.213691 11.229750 6.781303 7.979721 24 C 6.292359 9.306079 9.926469 5.622811 7.116203 25 C 4.977434 7.985132 8.984956 4.484009 6.091857 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911246 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695386 32 H 7.961157 6.948735 6.857898 4.775335 3.121048 33 H 6.793472 3.460635 4.977407 4.253108 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723780 11.369345 6.590000 7.276456 38 H 6.770049 10.806074 12.691775 7.998590 8.785132 39 H 7.118074 9.748717 9.769029 5.809873 7.443310 40 H 4.919146 7.364781 7.974892 3.631081 5.590375 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156935 2.309379 6.129584 3.357636 2.073869 45 H 3.483355 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649949 5.476541 2.608508 5.161662 47 H 3.466507 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401531 0.000000 9 N 9.149610 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902629 0.000000 11 C 2.202393 1.319529 5.646976 11.309424 2.083591 12 C 2.426118 3.598539 3.370295 10.045094 3.464986 13 C 3.299058 4.401202 2.971501 10.015629 4.285088 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170397 10.356444 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954826 17 C 5.986428 8.013303 2.305159 7.757095 7.302856 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212909 10.341300 6.483990 1.162038 9.051962 20 C 5.586511 7.825184 2.460863 5.391117 6.800051 21 C 6.496907 8.754507 3.730217 4.829992 7.667264 22 C 7.223560 9.472731 4.874597 3.508028 8.282055 23 C 7.153954 9.352111 5.086559 2.591445 8.114438 24 C 6.333354 8.483476 4.247802 3.510765 7.293829 25 C 5.497784 7.681065 2.867047 4.833027 6.595680 26 C 4.046132 4.374285 4.428894 11.355115 4.672014 27 C 4.424980 4.466748 5.189292 11.529597 4.794667 28 C 5.516545 5.054139 6.538650 12.845461 5.653725 29 C 6.208661 5.531388 7.209826 13.931131 6.336013 30 C 5.945530 5.452619 6.688143 13.797032 6.243182 31 C 4.932888 4.895910 5.361837 12.574546 5.461996 32 H 2.099364 2.149293 6.311785 9.590233 1.081614 33 H 3.231099 2.147082 6.148218 12.258992 3.143907 34 H 3.201829 4.964692 1.937980 8.169618 4.325852 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903583 3.348550 7.711438 8.154747 37 H 6.862266 9.081653 4.070842 5.633877 8.060655 38 H 8.054094 10.286637 5.833979 3.487585 9.081657 39 H 6.598416 8.626202 4.888258 3.493139 7.434470 40 H 5.089171 7.160102 2.518053 5.648465 6.162286 41 H 4.207387 4.510713 4.934044 10.724499 4.581890 42 H 7.157960 6.259523 8.283498 14.934048 7.164466 43 H 6.741337 6.134126 7.447121 14.706842 7.016202 44 H 3.253880 3.964115 4.089459 10.979835 4.115340 45 H 2.503603 4.182481 2.757608 9.222775 3.736340 46 H 5.620922 6.929861 2.987799 9.629765 6.638846 47 H 6.624319 7.908856 3.466986 10.530736 7.727014 48 H 6.082194 6.931858 4.177762 11.319918 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654103 4.379654 4.269154 3.668531 4.344412 19 C 10.347423 8.967278 8.931532 8.917520 9.256028 20 C 7.363531 5.360690 5.283153 4.931260 5.474571 21 C 8.356896 6.405048 6.528731 6.143631 6.764493 22 C 9.233424 7.485473 7.595821 7.341336 7.878812 23 C 9.229298 7.676558 7.630753 7.540171 7.927116 24 C 8.337935 6.830252 6.598506 6.595054 6.865482 25 C 7.362409 5.630376 5.342177 5.233173 5.556336 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616831 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335535 2.645419 1.922151 2.490587 3.086362 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670584 37 H 8.604402 6.557633 6.819662 6.309630 7.042764 38 H 10.074202 8.348348 8.558688 8.273509 8.858484 39 H 8.582904 7.287349 6.940344 7.071508 7.207831 40 H 6.806459 5.139065 4.622440 4.606707 4.783142 41 H 3.970072 3.816286 2.721734 3.860952 3.815910 42 H 5.524750 6.125768 5.433381 6.173121 6.063914 43 H 5.035320 5.072337 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209153 7.960239 12.736002 9.093681 31 C 4.524968 6.847028 6.606920 11.493038 7.764080 32 H 6.734757 7.891970 7.002999 8.833033 7.088815 33 H 5.726392 7.627611 7.211636 11.268005 8.068061 34 H 2.449423 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603487 2.937945 37 H 4.826443 2.740042 2.728142 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627683 9.867905 44 H 3.387559 5.143025 5.010751 9.886222 6.130934 45 H 2.546514 3.913568 3.528527 8.130973 4.476563 46 H 2.764272 4.797622 4.187032 8.566516 5.081474 47 H 2.690366 4.481634 4.391711 9.422108 5.575191 48 H 3.434141 5.704550 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037086 7.928973 6.716755 27 C 8.706955 9.616774 9.374744 8.153604 7.066756 28 C 10.089817 11.000323 10.734775 9.492231 8.429256 29 C 10.846843 11.857047 11.718214 10.530606 9.386339 30 C 10.325541 11.435317 11.459013 10.365926 9.133224 31 C 8.970775 10.103978 10.188217 9.146913 7.882892 32 H 7.861700 8.307917 8.037754 7.274556 6.769181 33 H 9.091116 10.051063 10.100859 9.189836 8.135198 34 H 5.119827 6.011385 5.855898 4.737731 3.548386 35 H 6.800504 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249266 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261549 9.056709 8.683341 7.410338 6.424792 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052978 12.214996 12.322074 11.275179 10.009879 44 H 7.096875 8.254969 8.566859 7.787649 6.550969 45 H 5.418801 6.521238 6.821035 6.100093 4.907620 46 H 6.437410 7.422766 7.300720 6.143303 4.914374 47 H 6.772022 7.925765 8.079168 7.113915 5.803915 48 H 7.827754 8.929296 8.928942 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647201 5.636818 6.471281 7.242284 7.251116 33 H 3.123095 3.608467 4.018141 4.037119 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338192 9.148771 10.518082 11.161017 10.515371 38 H 10.058904 10.640919 12.026483 12.853664 12.385891 39 H 8.153799 8.194038 9.479215 10.610468 10.587428 40 H 5.895913 6.129893 7.470273 8.476695 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956621 4.914224 0.000000 35 H 2.824333 7.117139 4.793907 3.491829 0.000000 36 H 7.844006 8.692566 8.555322 5.240097 5.202169 37 H 9.137876 8.320809 9.275955 5.648727 6.813213 38 H 11.038848 9.063675 10.896944 7.035371 8.940038 39 H 9.445038 7.327777 9.457060 5.023228 8.080633 40 H 7.124022 6.406650 7.537727 2.760459 5.623170 41 H 3.368442 5.282101 4.153947 3.166231 4.518355 42 H 3.389593 8.028347 4.804114 6.929047 6.056313 43 H 2.135144 8.044040 4.123776 6.554277 4.566895 44 H 2.794776 5.150979 2.700697 3.634143 2.571259 45 H 4.099360 4.583051 3.797437 2.546994 3.019468 46 H 4.247883 7.381622 6.215932 2.660786 3.061638 47 H 4.429021 8.571898 6.826814 3.898462 2.516650 48 H 3.068105 7.874337 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458998 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348753 5.443081 42 H 11.085498 12.244315 13.925667 11.587167 9.496210 43 H 9.711951 11.159203 13.134138 11.549265 9.234243 44 H 6.034590 7.108916 9.064592 8.301781 6.104169 45 H 4.819503 5.519775 7.341650 6.672075 4.591743 46 H 5.809220 6.874060 8.448860 6.369912 4.033741 47 H 5.372334 6.959530 8.856125 7.532492 5.145960 48 H 6.701109 8.107867 9.919502 8.081778 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400043 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152535396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000202 -0.000001002 -0.000000748 2 9 -0.000000010 -0.000000175 -0.000000116 3 9 0.000000970 0.000001352 0.000000506 4 8 0.000000274 0.000000265 0.000000132 5 7 -0.000000875 0.000000441 0.000000648 6 7 -0.000000576 0.000000277 0.000000588 7 7 -0.000000839 0.000000957 0.000001375 8 7 -0.000000036 -0.000000350 -0.000000419 9 7 -0.000000285 -0.000000164 -0.000000011 10 6 -0.000000733 0.000000633 0.000000963 11 6 -0.000000523 0.000000089 0.000000728 12 6 -0.000000402 -0.000000171 0.000000215 13 6 -0.000000001 0.000000326 -0.000000010 14 6 0.000000291 -0.000000213 -0.000000381 15 6 0.000000787 -0.000000106 -0.000000535 16 6 0.000000284 -0.000000575 -0.000000426 17 6 -0.000000242 -0.000001014 -0.000000727 18 6 -0.000000085 -0.000000654 -0.000000467 19 6 -0.000000107 -0.000000347 0.000000066 20 6 -0.000000147 -0.000000562 -0.000000313 21 6 -0.000000440 -0.000000799 -0.000000532 22 6 -0.000000415 -0.000000746 -0.000000325 23 6 -0.000000275 -0.000000328 -0.000000143 24 6 0.000000033 -0.000000070 -0.000000191 25 6 0.000000059 -0.000000184 -0.000000227 26 6 0.000000298 0.000000345 0.000000126 27 6 0.000000518 0.000000753 0.000000291 28 6 0.000000553 0.000001027 0.000000471 29 6 0.000000656 0.000000833 0.000000269 30 6 0.000000387 0.000000433 0.000000137 31 6 0.000000203 0.000000248 0.000000084 32 1 -0.000000975 0.000000811 0.000001250 33 1 -0.000000605 0.000000457 0.000000723 34 1 0.000000185 0.000000141 0.000000086 35 1 0.000000134 -0.000000420 -0.000000459 36 1 -0.000000318 -0.000001315 -0.000000839 37 1 -0.000000583 -0.000001103 -0.000000555 38 1 -0.000000627 -0.000000948 -0.000000353 39 1 0.000000251 0.000000191 0.000000034 40 1 0.000000264 0.000000044 -0.000000159 41 1 0.000000587 0.000000886 0.000000340 42 1 0.000000733 0.000001033 0.000000395 43 1 0.000000295 0.000000324 0.000000079 44 1 -0.000000509 -0.000000198 0.000000092 45 1 -0.000000568 -0.000000236 0.000000172 46 1 0.000000857 0.000000092 -0.000000490 47 1 0.000000854 -0.000000347 -0.000000836 48 1 0.000000902 0.000000072 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000549 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 0.000000039 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= -5.91D-12 DEPred=-1.18D-11 R= 5.00D-01 Trust test= 5.00D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.91073428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-5.821142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367688 9.393048 -0.053798 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115168 11.191256 5.098503 6 7 0 2.098570 10.919097 5.979707 7 7 0 2.727750 12.578494 4.577375 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758846 4.215548 11.981486 10 6 0 3.039442 11.775701 5.626272 11 6 0 1.508601 12.177251 4.271048 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349252 8.335513 4.372091 15 6 0 -1.352996 7.109448 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697873 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112212 6.373152 10.060943 22 6 0 0.817161 5.799525 10.912015 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.268002 5.364656 9.017974 25 6 0 1.329341 5.937601 8.174889 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984004 11.826401 6.150792 33 1 0 0.881824 12.566882 3.480842 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964074 4.134456 36 1 0 -2.732088 7.071790 8.952311 37 1 0 -1.024515 6.785531 10.479748 38 1 0 0.627229 5.750546 11.978823 39 1 0 3.196423 4.971443 8.617809 40 1 0 1.520079 5.990577 7.108873 41 1 0 1.954793 8.699940 2.408056 42 1 0 0.430105 10.843371 -0.980662 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937600 11.088650 4.821835 45 1 0 -0.264826 10.108358 6.138165 46 1 0 -0.464705 6.500486 3.634451 47 1 0 -2.240775 6.497983 3.633345 48 1 0 -1.355301 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431360 3.904225 5.598979 2.832831 0.000000 6 N 5.897991 5.201971 6.229321 3.087744 1.348211 7 N 7.617658 5.368578 5.632448 4.462123 2.190075 8 N 2.554128 5.259445 7.415673 2.773447 4.359413 9 N 9.344968 12.690847 13.175352 9.030894 10.150123 10 C 7.183258 5.873624 6.196086 4.046335 2.079170 11 C 6.594924 4.059610 5.214797 3.773706 1.345978 12 C 4.082268 3.014364 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599080 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527364 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149157 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716324 10.843324 6.088778 7.024699 22 C 6.071533 9.943517 11.643307 6.976333 7.934513 23 C 6.761467 10.213689 11.229752 6.781303 7.979722 24 C 6.292358 9.306083 9.926476 5.622817 7.116217 25 C 4.977433 7.985136 8.984963 4.484017 6.091872 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961158 6.948730 6.857888 4.775336 3.121048 33 H 6.793463 3.460630 4.977419 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723765 11.369336 6.589989 7.276431 38 H 6.770049 10.806063 12.691769 7.998582 8.785113 39 H 7.118073 9.748724 9.769042 5.809884 7.443333 40 H 4.919144 7.364790 7.974906 3.631097 5.590403 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349189 2.553719 4.506499 5.761040 5.458654 44 H 4.156928 2.309377 6.129584 3.357636 2.073868 45 H 3.483351 3.833425 6.766255 2.730057 2.039105 46 H 4.209359 4.649951 5.476545 2.608508 5.161663 47 H 3.466512 4.391131 6.573763 3.933046 5.952802 48 H 4.608319 3.474442 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401537 0.000000 9 N 9.149614 11.217081 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902637 0.000000 11 C 2.202392 1.319529 5.646978 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299055 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048368 5.715637 15 C 5.728481 6.915864 3.170396 10.356443 6.767158 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302856 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212912 10.341308 6.483990 1.162038 9.051969 20 C 5.586513 7.825188 2.460862 5.391117 6.800055 21 C 6.496896 8.754495 3.730215 4.829993 7.667253 22 C 7.223551 9.472721 4.874596 3.508029 8.282047 23 C 7.153957 9.352117 5.086559 2.591445 8.114445 24 C 6.333371 8.483499 4.247803 3.510765 7.293851 25 C 5.497802 7.681088 2.867049 4.833027 6.595703 26 C 4.046126 4.374286 4.428894 11.355115 4.672010 27 C 4.424970 4.466752 5.189293 11.529599 4.794662 28 C 5.516534 5.054141 6.538651 12.845463 5.653718 29 C 6.208652 5.531387 7.209827 13.931133 6.336006 30 C 5.945523 5.452615 6.688143 13.797032 6.243175 31 C 4.932882 4.895907 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311791 9.590244 1.081614 33 H 3.231098 2.147082 6.148221 12.258997 3.143907 34 H 3.201826 4.964699 1.937982 8.169618 4.325855 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711436 8.154746 37 H 6.862244 9.081626 4.070839 5.633878 8.060631 38 H 8.054077 10.286618 5.833978 3.487586 9.081640 39 H 6.598442 8.626238 4.888260 3.493139 7.434505 40 H 5.089202 7.160141 2.518055 5.648465 6.162324 41 H 4.207377 4.510719 4.934046 10.724502 4.581886 42 H 7.157950 6.259521 8.283498 14.934050 7.164458 43 H 6.741330 6.134120 7.447121 14.706842 7.016195 44 H 3.253882 3.964113 4.089457 10.979834 4.115340 45 H 2.503607 4.182481 2.757609 9.222774 3.736342 46 H 5.620919 6.929867 2.987796 9.629762 6.638847 47 H 6.624317 7.908859 3.466986 10.530737 7.727015 48 H 6.082188 6.931859 4.177760 11.319916 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256027 20 C 7.363532 5.360687 5.283152 4.931260 5.474571 21 C 8.356882 6.405035 6.528724 6.143629 6.764495 22 C 9.233413 7.485462 7.595815 7.341335 7.878814 23 C 9.229301 7.676556 7.630753 7.540171 7.927115 24 C 8.337952 6.830259 6.598511 6.595055 6.865479 25 C 7.362427 5.630385 5.342183 5.233175 5.556332 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719046 3.806485 4.768241 4.659181 29 C 4.692148 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391277 3.848007 4.420006 4.640088 31 C 3.687253 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616831 33 H 1.081244 2.861085 3.568698 4.865851 5.897358 34 H 4.335539 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121785 5.739939 5.873584 4.948500 5.670587 37 H 8.604375 6.557611 6.819650 6.309626 7.042767 38 H 10.074182 8.348332 8.558680 8.273507 8.858487 39 H 8.582933 7.287363 6.940354 7.071510 7.207826 40 H 6.806491 5.139084 4.622453 4.606709 4.783135 41 H 3.970078 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063915 43 H 5.035315 5.072336 4.697069 5.094412 5.353372 44 H 2.733554 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209150 7.960238 12.736002 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734760 7.891972 7.003003 8.833043 7.088821 33 H 5.726391 7.627603 7.211634 11.268009 8.068061 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387557 5.143018 5.010746 9.886220 6.130931 45 H 2.546514 3.913562 3.528523 8.130971 4.476560 46 H 2.764271 4.797624 4.187032 8.566514 5.081472 47 H 2.690367 4.481639 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037085 7.928978 6.716761 27 C 8.706950 9.616769 9.374745 8.153610 7.066763 28 C 10.089812 11.000319 10.734776 9.492238 8.429263 29 C 10.846837 11.857042 11.718215 10.530612 9.386346 30 C 10.325534 11.435311 11.459012 10.365931 9.133229 31 C 8.970767 10.103972 10.188217 9.146918 7.882897 32 H 7.861691 8.307910 8.037763 7.274582 6.769207 33 H 9.091102 10.051052 10.100861 9.189852 8.135214 34 H 5.119821 6.011381 5.855898 4.737736 3.548393 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683344 7.410346 6.424800 42 H 11.924513 12.923852 12.756461 11.548459 10.425896 43 H 11.052970 12.214990 12.322073 11.275184 10.009884 44 H 7.096861 8.254957 8.566857 7.787655 6.550976 45 H 5.418786 6.521225 6.821033 6.100101 4.907629 46 H 6.437412 7.422767 7.300718 6.143298 4.914368 47 H 6.772029 7.925771 8.079169 7.113911 5.803910 48 H 7.827755 8.929296 8.928940 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471272 7.242274 7.251108 33 H 3.123101 3.608477 4.018151 4.037125 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338181 9.148761 10.518071 11.161006 10.515359 38 H 10.058896 10.640912 12.026475 12.853655 12.385882 39 H 8.153809 8.194050 9.479227 10.610479 10.587437 40 H 5.895925 6.129907 7.470287 8.476707 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914230 0.000000 35 H 2.824332 7.117140 4.793905 3.491831 0.000000 36 H 7.844003 8.692567 8.555313 5.240097 5.202169 37 H 9.137864 8.320786 9.275928 5.648718 6.813208 38 H 11.038838 9.063658 10.896924 7.035364 8.940035 39 H 9.445047 7.327817 9.457087 5.023237 8.080636 40 H 7.124033 6.406691 7.537757 2.760475 5.623173 41 H 3.368442 5.282095 4.153959 3.166232 4.518356 42 H 3.389593 8.028336 4.804119 6.929047 6.056312 43 H 2.135144 8.044031 4.123774 6.554277 4.566894 44 H 2.794774 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546995 3.019470 46 H 4.247886 7.381623 6.215939 2.660785 3.061638 47 H 4.429021 8.571899 6.826816 3.898462 2.516648 48 H 3.068107 7.874333 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308856 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814389 10.102521 7.348766 5.443097 42 H 11.085497 12.244304 13.925659 11.587178 9.496222 43 H 9.711948 11.159190 13.134128 11.549274 9.234252 44 H 6.034583 7.108894 9.064575 8.301794 6.104186 45 H 4.819497 5.519751 7.341633 6.672089 4.591763 46 H 5.809221 6.874063 8.448862 6.369905 4.033731 47 H 5.372340 6.959541 8.856134 7.532485 5.145948 48 H 6.701112 8.107869 9.919503 8.081773 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153221579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3134 1526. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000109 -0.000001005 -0.000000779 2 9 -0.000000050 -0.000000140 -0.000000126 3 9 0.000000864 0.000001379 0.000000575 4 8 0.000000157 0.000000364 0.000000171 5 7 -0.000000166 -0.000000088 0.000000500 6 7 -0.000000908 0.000000589 0.000000859 7 7 -0.000000641 0.000000546 0.000000793 8 7 0.000000061 -0.000000324 -0.000000327 9 7 -0.000000282 -0.000000160 0.000000004 10 6 -0.000000978 0.000000518 0.000001200 11 6 -0.000000999 0.000000873 0.000001061 12 6 -0.000000330 0.000000030 0.000000202 13 6 0.000000156 -0.000000031 0.000000058 14 6 0.000000229 -0.000000267 -0.000000355 15 6 0.000000740 -0.000000109 -0.000000587 16 6 0.000000094 -0.000000490 -0.000000437 17 6 -0.000000221 -0.000001028 -0.000000655 18 6 -0.000000073 -0.000000662 -0.000000580 19 6 -0.000000204 -0.000000301 -0.000000038 20 6 -0.000000152 -0.000000562 -0.000000378 21 6 -0.000000397 -0.000000850 -0.000000367 22 6 -0.000000508 -0.000000714 -0.000000319 23 6 -0.000000196 -0.000000353 -0.000000203 24 6 0.000000072 -0.000000071 -0.000000128 25 6 0.000000115 -0.000000182 -0.000000218 26 6 0.000000292 0.000000369 0.000000114 27 6 0.000000497 0.000000761 0.000000314 28 6 0.000000766 0.000000956 0.000000334 29 6 0.000000571 0.000000861 0.000000328 30 6 0.000000345 0.000000470 0.000000138 31 6 0.000000249 0.000000182 0.000000012 32 1 -0.000000926 0.000000786 0.000001255 33 1 -0.000000591 0.000000467 0.000000727 34 1 0.000000151 0.000000207 -0.000000022 35 1 0.000000177 -0.000000436 -0.000000438 36 1 -0.000000375 -0.000001307 -0.000000842 37 1 -0.000000599 -0.000001141 -0.000000546 38 1 -0.000000650 -0.000000966 -0.000000373 39 1 0.000000246 0.000000217 0.000000020 40 1 0.000000303 0.000000033 -0.000000142 41 1 0.000000568 0.000000879 0.000000362 42 1 0.000000740 0.000001038 0.000000372 43 1 0.000000306 0.000000324 0.000000065 44 1 -0.000000483 -0.000000230 0.000000177 45 1 -0.000000506 -0.000000237 0.000000073 46 1 0.000000869 0.000000094 -0.000000478 47 1 0.000000883 -0.000000346 -0.000000849 48 1 0.000000889 0.000000054 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000552 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 0.000000043 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.46D-11 DEPred=-5.82D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.41588708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00001 0.00001 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00001 0.00001 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 -0.00001 -0.00001 -1.58241 D15 2.55480 -0.00000 0.00000 -0.00001 -0.00001 2.55479 D16 0.51289 -0.00000 0.00000 -0.00001 -0.00001 0.51288 D17 1.51314 0.00000 0.00000 -0.00000 -0.00000 1.51314 D18 -0.63285 0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13307 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00001 -0.00001 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 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0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.008358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017049 10.803559 2.800265 3 9 0 2.367684 9.393041 -0.053800 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115171 11.191255 5.098503 6 7 0 2.098567 10.919098 5.979715 7 7 0 2.727763 12.578480 4.577371 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215553 11.981485 10 6 0 3.039446 11.775694 5.626276 11 6 0 1.508611 12.177245 4.271046 12 6 0 -0.112513 10.433356 5.107232 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036278 7.768036 19 6 0 2.977922 4.697877 11.268852 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112220 6.373134 10.060941 22 6 0 0.817154 5.799508 10.912012 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268012 5.364678 9.017976 25 6 0 1.329350 5.937622 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809292 10.873658 0.794001 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984006 11.826391 6.150799 33 1 0 0.881839 12.566875 3.480835 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732090 7.071786 8.952311 37 1 0 -1.024531 6.785497 10.479745 38 1 0 0.627214 5.750513 11.978818 39 1 0 3.196440 4.971481 8.617813 40 1 0 1.520095 5.990612 7.108878 41 1 0 1.954790 8.699936 2.408056 42 1 0 0.430103 10.843365 -0.980665 43 1 0 -1.602562 11.481860 0.373417 44 1 0 -0.937597 11.088655 4.821833 45 1 0 -0.264826 10.108362 6.138164 46 1 0 -0.464710 6.500489 3.634450 47 1 0 -2.240781 6.497987 3.633349 48 1 0 -1.355309 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904229 5.598981 2.832829 0.000000 6 N 5.897991 5.201975 6.229333 3.087748 1.348211 7 N 7.617663 5.368584 5.632444 4.462114 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344968 12.690849 13.175349 9.030893 10.150118 10 C 7.183259 5.873629 6.196093 4.046332 2.079169 11 C 6.594931 4.059616 5.214795 3.773700 1.345978 12 C 4.082273 3.014366 5.819785 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321454 9.527364 4.987028 5.904094 18 C 2.541439 6.340811 8.784343 4.085920 5.319628 19 C 8.185959 11.573506 12.272710 7.996028 9.149153 20 C 3.980823 7.627111 9.487869 4.765582 6.028471 21 C 4.697830 8.716333 10.843328 6.088783 7.024711 22 C 6.071532 9.943524 11.643310 6.976338 7.934522 23 C 6.761467 10.213691 11.229750 6.781303 7.979718 24 C 6.292359 9.306079 9.926468 5.622810 7.116201 25 C 4.977434 7.985132 8.984955 4.484008 6.091855 26 C 5.256065 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591026 1.354064 4.064782 3.681010 3.695387 32 H 7.961157 6.948735 6.857896 4.775333 3.121048 33 H 6.793473 3.460637 4.977409 4.253109 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828124 37 H 4.422072 8.723780 11.369345 6.590000 7.276455 38 H 6.770049 10.806074 12.691775 7.998590 8.785130 39 H 7.118074 9.748716 9.769028 5.809872 7.443307 40 H 4.919146 7.364781 7.974892 3.631080 5.590372 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458659 44 H 4.156936 2.309379 6.129584 3.357636 2.073869 45 H 3.483356 3.833426 6.766256 2.730057 2.039104 46 H 4.209356 4.649950 5.476541 2.608508 5.161662 47 H 3.466506 4.391131 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149607 11.217067 7.629068 0.000000 10 C 1.320578 1.357135 5.698273 9.902624 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083590 12 C 2.426118 3.598539 3.370294 10.045093 3.464985 13 C 3.299058 4.401201 2.971501 10.015628 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170398 10.356445 6.767157 16 C 4.683768 6.410879 1.303407 8.889195 5.954825 17 C 5.986427 8.013302 2.305159 7.757095 7.302855 18 C 5.199793 7.333548 1.377326 6.859996 6.501423 19 C 8.212906 10.341296 6.483990 1.162038 9.051957 20 C 5.586509 7.825182 2.460863 5.391117 6.800048 21 C 6.496905 8.754505 3.730217 4.829993 7.667261 22 C 7.223557 9.472728 4.874598 3.508028 8.282052 23 C 7.153950 9.352107 5.086559 2.591445 8.114434 24 C 6.333350 8.483471 4.247802 3.510765 7.293824 25 C 5.497781 7.681061 2.867047 4.833027 6.595676 26 C 4.046133 4.374284 4.428893 11.355115 4.672014 27 C 4.424980 4.466747 5.189292 11.529597 4.794666 28 C 5.516545 5.054138 6.538650 12.845461 5.653724 29 C 6.208662 5.531388 7.209826 13.931131 6.336013 30 C 5.945531 5.452620 6.688143 13.797032 6.243183 31 C 4.932889 4.895910 5.361837 12.574545 5.461996 32 H 2.099364 2.149293 6.311783 9.590227 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201827 4.964690 1.937980 8.169618 4.325850 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853714 8.903583 3.348550 7.711438 8.154746 37 H 6.862265 9.081651 4.070842 5.633877 8.060654 38 H 8.054091 10.286635 5.833980 3.487585 9.081655 39 H 6.598412 8.626196 4.888258 3.493139 7.434464 40 H 5.089167 7.160098 2.518053 5.648465 6.162281 41 H 4.207387 4.510711 4.934044 10.724499 4.581889 42 H 7.157961 6.259523 8.283498 14.934048 7.164466 43 H 6.741338 6.134127 7.447121 14.706842 7.016203 44 H 3.253880 3.964115 4.089459 10.979834 4.115340 45 H 2.503602 4.182481 2.757608 9.222775 3.736340 46 H 5.620922 6.929860 2.987799 9.629766 6.638845 47 H 6.624318 7.908855 3.466987 10.530738 7.727013 48 H 6.082194 6.931857 4.177762 11.319919 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654102 4.379654 4.269154 3.668531 4.344413 19 C 10.347420 8.967277 8.931532 8.917521 9.256029 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356894 6.405047 6.528731 6.143631 6.764494 22 C 9.233422 7.485473 7.595821 7.341336 7.878813 23 C 9.229295 7.676557 7.630753 7.540171 7.927117 24 C 8.337932 6.830250 6.598506 6.595054 6.865483 25 C 7.362407 5.630375 5.342176 5.233173 5.556336 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692151 5.078044 4.349579 5.121794 5.098810 30 C 4.377425 4.391279 3.848008 4.420006 4.640086 31 C 3.687257 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081243 2.861085 3.568695 4.865851 5.897356 34 H 4.335534 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121792 5.739945 5.873586 4.948500 5.670584 37 H 8.604401 6.557633 6.819662 6.309630 7.042764 38 H 10.074200 8.348348 8.558688 8.273509 8.858485 39 H 8.582901 7.287347 6.940343 7.071508 7.207832 40 H 6.806457 5.139064 4.622439 4.606707 4.783143 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125768 5.433381 6.173122 6.063914 43 H 5.035321 5.072337 4.697070 5.094413 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734755 7.891969 7.002996 8.833027 7.088811 33 H 5.726392 7.627611 7.211636 11.268003 8.068060 34 H 2.449423 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740042 2.728142 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511048 8.766985 8.659815 13.627683 9.867905 44 H 3.387560 5.143026 5.010751 9.886222 6.130934 45 H 2.546514 3.913568 3.528527 8.130973 4.476563 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690366 4.481634 4.391711 9.422110 5.575192 48 H 3.434142 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928973 6.716754 27 C 8.706955 9.616773 9.374744 8.153603 7.066755 28 C 10.089817 11.000323 10.734775 9.492231 8.429256 29 C 10.846843 11.857047 11.718214 10.530605 9.386339 30 C 10.325541 11.435317 11.459012 10.365926 9.133224 31 C 8.970775 10.103978 10.188217 9.146913 7.882892 32 H 7.861697 8.307913 8.037749 7.274550 6.769176 33 H 9.091115 10.051062 10.100857 9.189834 8.135196 34 H 5.119827 6.011385 5.855898 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541773 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683341 7.410337 6.424791 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052978 12.214996 12.322074 11.275179 10.009879 44 H 7.096875 8.254969 8.566859 7.787648 6.550968 45 H 5.418800 6.521237 6.821035 6.100092 4.907619 46 H 6.437411 7.422766 7.300721 6.143304 4.914375 47 H 6.772023 7.925766 8.079170 7.113916 5.803916 48 H 7.827754 8.929296 8.928943 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242283 7.251116 33 H 3.123097 3.608469 4.018143 4.037121 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161018 10.515371 38 H 10.058904 10.640919 12.026483 12.853664 12.385891 39 H 8.153798 8.194037 9.479214 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956618 4.914224 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844006 8.692565 8.555322 5.240097 5.202169 37 H 9.137877 8.320807 9.275954 5.648727 6.813212 38 H 11.038848 9.063672 10.896942 7.035371 8.940037 39 H 9.445038 7.327770 9.457057 5.023227 8.080633 40 H 7.124022 6.406644 7.537726 2.760458 5.623170 41 H 3.368442 5.282098 4.153949 3.166231 4.518356 42 H 3.389593 8.028346 4.804116 6.929047 6.056313 43 H 2.135144 8.044040 4.123778 6.554277 4.566896 44 H 2.794776 5.150979 2.700696 3.634143 2.571260 45 H 4.099360 4.583051 3.797437 2.546994 3.019467 46 H 4.247883 7.381620 6.215933 2.660787 3.061638 47 H 4.429021 8.571896 6.826816 3.898462 2.516649 48 H 3.068105 7.874336 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348752 5.443081 42 H 11.085499 12.244316 13.925667 11.587166 9.496210 43 H 9.711951 11.159203 13.134138 11.549265 9.234242 44 H 6.034591 7.108917 9.064592 8.301780 6.104168 45 H 4.819503 5.519775 7.341650 6.672074 4.591742 46 H 5.809219 6.874060 8.448861 6.369913 4.033742 47 H 5.372334 6.959530 8.856126 7.532494 5.145961 48 H 6.701109 8.107867 9.919502 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762853 4.396053 47 H 4.894153 6.877867 5.989447 4.917826 4.818018 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152801885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000010 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1615 1398. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000141 -0.000001007 -0.000000720 2 9 -0.000000028 -0.000000178 -0.000000091 3 9 0.000000946 0.000001357 0.000000526 4 8 0.000000295 0.000000295 0.000000116 5 7 -0.000001064 0.000000594 0.000000837 6 7 -0.000000452 0.000000078 0.000000430 7 7 -0.000000967 0.000001015 0.000001621 8 7 0.000000044 -0.000000375 -0.000000418 9 7 -0.000000268 -0.000000192 0.000000012 10 6 -0.000000660 0.000000771 0.000000916 11 6 -0.000000307 -0.000000080 0.000000427 12 6 -0.000000461 -0.000000086 0.000000243 13 6 0.000000042 0.000000241 0.000000002 14 6 0.000000293 -0.000000207 -0.000000391 15 6 0.000000776 -0.000000089 -0.000000529 16 6 0.000000176 -0.000000547 -0.000000484 17 6 -0.000000271 -0.000001023 -0.000000727 18 6 -0.000000141 -0.000000632 -0.000000421 19 6 -0.000000260 -0.000000219 -0.000000090 20 6 -0.000000135 -0.000000568 -0.000000309 21 6 -0.000000418 -0.000000810 -0.000000466 22 6 -0.000000336 -0.000000781 -0.000000357 23 6 -0.000000228 -0.000000369 -0.000000113 24 6 0.000000040 -0.000000094 -0.000000058 25 6 0.000000084 -0.000000201 -0.000000217 26 6 0.000000266 0.000000367 0.000000141 27 6 0.000000527 0.000000753 0.000000283 28 6 0.000000589 0.000001025 0.000000430 29 6 0.000000645 0.000000830 0.000000289 30 6 0.000000394 0.000000432 0.000000137 31 6 0.000000217 0.000000245 0.000000060 32 1 -0.000000998 0.000000805 0.000001259 33 1 -0.000000615 0.000000436 0.000000728 34 1 0.000000181 0.000000140 0.000000080 35 1 0.000000128 -0.000000402 -0.000000466 36 1 -0.000000313 -0.000001310 -0.000000863 37 1 -0.000000579 -0.000001098 -0.000000560 38 1 -0.000000629 -0.000000935 -0.000000382 39 1 0.000000224 0.000000194 0.000000025 40 1 0.000000268 0.000000036 -0.000000181 41 1 0.000000591 0.000000878 0.000000352 42 1 0.000000735 0.000001032 0.000000398 43 1 0.000000298 0.000000321 0.000000083 44 1 -0.000000537 -0.000000197 0.000000090 45 1 -0.000000580 -0.000000267 0.000000186 46 1 0.000000869 0.000000087 -0.000000485 47 1 0.000000862 -0.000000342 -0.000000834 48 1 0.000000902 0.000000076 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000056 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.73D-12 DEPred=-8.01D-12 R=-3.41D-01 Trust test=-3.41D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.44651113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 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0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000016 0.000004 NO Predicted change in Energy=-1.572812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017049 10.803555 2.800267 3 9 0 2.367690 9.393051 -0.053797 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115167 11.191256 5.098503 6 7 0 2.098571 10.919094 5.979705 7 7 0 2.727746 12.578498 4.577378 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758846 4.215547 11.981486 10 6 0 3.039440 11.775702 5.626272 11 6 0 1.508598 12.177252 4.271050 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182033 7.279770 8.045878 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977919 4.697873 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373160 10.060944 22 6 0 0.817165 5.799532 10.912015 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.267998 5.364648 9.017972 25 6 0 1.329337 5.937594 8.174887 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521391 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984002 11.826402 6.150792 33 1 0 0.881820 12.566885 3.480845 34 1 0 0.929526 8.011448 5.323502 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732088 7.071790 8.952311 37 1 0 -1.024508 6.785545 10.479749 38 1 0 0.627235 5.750559 11.978824 39 1 0 3.196416 4.971429 8.617807 40 1 0 1.520073 5.990563 7.108871 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980661 43 1 0 -1.602561 11.481861 0.373421 44 1 0 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6.321449 9.527365 4.987028 5.904089 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272712 7.996029 9.149157 20 C 3.980823 7.627107 9.487870 4.765583 6.028471 21 C 4.697831 8.716321 10.843322 6.088775 7.024693 22 C 6.071533 9.943514 11.643305 6.976331 7.934508 23 C 6.761467 10.213688 11.229752 6.781303 7.979722 24 C 6.292357 9.306084 9.926478 5.622819 7.116222 25 C 4.977433 7.985138 8.984966 4.484019 6.091877 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681009 3.695382 32 H 7.961157 6.948730 6.857886 4.775336 3.121048 33 H 6.793461 3.460630 4.977422 4.253119 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280769 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828118 37 H 4.422073 8.723760 11.369331 6.589985 7.276421 38 H 6.770050 10.806060 12.691765 7.998579 8.785105 39 H 7.118073 9.748727 9.769045 5.809889 7.443342 40 H 4.919143 7.364794 7.974910 3.631103 5.590414 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349189 2.553719 4.506500 5.761040 5.458654 44 H 4.156927 2.309376 6.129582 3.357636 2.073868 45 H 3.483349 3.833424 6.766255 2.730058 2.039105 46 H 4.209360 4.649951 5.476547 2.608508 5.161663 47 H 3.466513 4.391131 6.573764 3.933045 5.952801 48 H 4.608320 3.474441 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401538 0.000000 9 N 9.149614 11.217082 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902637 0.000000 11 C 2.202392 1.319530 5.646979 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464987 13 C 3.299053 4.401206 2.971501 10.015628 4.285087 14 C 4.598566 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170395 10.356442 6.767158 16 C 4.683770 6.410882 1.303407 8.889194 5.954829 17 C 5.986428 8.013298 2.305159 7.757095 7.302855 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212912 10.341309 6.483990 1.162038 9.051970 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496890 8.754488 3.730214 4.829993 7.667246 22 C 7.223545 9.472715 4.874596 3.508029 8.282041 23 C 7.153957 9.352118 5.086559 2.591445 8.114446 24 C 6.333376 8.483507 4.247803 3.510765 7.293859 25 C 5.497808 7.681096 2.867049 4.833027 6.595711 26 C 4.046123 4.374288 4.428894 11.355115 4.672010 27 C 4.424966 4.466754 5.189292 11.529598 4.794661 28 C 5.516530 5.054143 6.538651 12.845462 5.653716 29 C 6.208649 5.531388 7.209826 13.931132 6.336004 30 C 5.945521 5.452616 6.688143 13.797032 6.243174 31 C 4.932880 4.895908 5.361836 12.574545 5.461990 32 H 2.099364 2.149293 6.311792 9.590245 1.081614 33 H 3.231098 2.147082 6.148221 12.258997 3.143907 34 H 3.201824 4.964701 1.937982 8.169618 4.325855 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853714 8.903576 3.348550 7.711436 8.154745 37 H 6.862233 9.081613 4.070837 5.633878 8.060619 38 H 8.054068 10.286608 5.833977 3.487586 9.081630 39 H 6.598452 8.626252 4.888261 3.493139 7.434518 40 H 5.089214 7.160155 2.518057 5.648465 6.162338 41 H 4.207372 4.510722 4.934046 10.724501 4.581885 42 H 7.157947 6.259522 8.283498 14.934049 7.164456 43 H 6.741329 6.134121 7.447120 14.706841 7.016194 44 H 3.253883 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182481 2.757609 9.222774 3.736343 46 H 5.620917 6.929870 2.987796 9.629761 6.638847 47 H 6.624316 7.908860 3.466986 10.530737 7.727015 48 H 6.082186 6.931861 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543793 1.564305 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256026 20 C 7.363531 5.360687 5.283151 4.931260 5.474571 21 C 8.356876 6.405030 6.528721 6.143628 6.764496 22 C 9.233408 7.485458 7.595813 7.341334 7.878814 23 C 9.229301 7.676556 7.630752 7.540171 7.927115 24 C 8.337958 6.830262 6.598513 6.595056 6.865477 25 C 7.362433 5.630389 5.342185 5.233175 5.556330 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578583 2.531648 3.620543 3.664089 28 C 4.368063 4.719046 3.806485 4.768241 4.659181 29 C 4.692149 5.078043 4.349578 5.121794 5.098812 30 C 4.377420 4.391277 3.848007 4.420006 4.640088 31 C 3.687253 3.108496 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616831 33 H 1.081244 2.861085 3.568700 4.865852 5.897360 34 H 4.335540 2.645419 1.922152 2.490589 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154941 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604364 6.557603 6.819645 6.309625 7.042768 38 H 10.074173 8.348326 8.558676 8.273506 8.858488 39 H 8.582943 7.287370 6.940357 7.071511 7.207824 40 H 6.806503 5.139092 4.622458 4.606710 4.783132 41 H 3.970079 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063916 43 H 5.035315 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171882 1.093110 48 H 5.861843 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920846 9.549410 30 C 5.867104 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847025 6.606917 11.493037 7.764079 32 H 6.734760 7.891971 7.003003 8.833044 7.088821 33 H 5.726391 7.627601 7.211633 11.268009 8.068060 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628216 13.939480 10.620298 43 H 6.511046 8.766981 8.659813 13.627682 9.867902 44 H 3.387557 5.143017 5.010746 9.886220 6.130930 45 H 2.546514 3.913560 3.528522 8.130972 4.476560 46 H 2.764270 4.797624 4.187032 8.566513 5.081472 47 H 2.690367 4.481640 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080043 9.037085 7.928980 6.716763 27 C 8.706948 9.616767 9.374745 8.153612 7.066765 28 C 10.089809 11.000317 10.734776 9.492240 8.429265 29 C 10.846835 11.857039 11.718215 10.530614 9.386348 30 C 10.325531 11.435309 11.459012 10.365933 9.133231 31 C 8.970765 10.103970 10.188216 9.146920 7.882899 32 H 7.861684 8.307904 8.037764 7.274590 6.769215 33 H 9.091096 10.051047 10.100862 9.189858 8.135220 34 H 5.119819 6.011379 5.855897 4.737738 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683343 7.410348 6.424802 42 H 11.924510 12.923850 12.756461 11.548460 10.425898 43 H 11.052967 12.214987 12.322073 11.275185 10.009886 44 H 7.096857 8.254954 8.566857 7.787659 6.550980 45 H 5.418781 6.521222 6.821033 6.100105 4.907634 46 H 6.437412 7.422767 7.300717 6.143296 4.914366 47 H 6.772032 7.925773 8.079169 7.113908 5.803908 48 H 7.827755 8.929296 8.928940 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471270 7.242273 7.251107 33 H 3.123103 3.608480 4.018154 4.037127 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338176 9.148756 10.518067 11.161002 10.515354 38 H 10.058892 10.640908 12.026472 12.853652 12.385878 39 H 8.153812 8.194054 9.479230 10.610482 10.587441 40 H 5.895930 6.129912 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320659 3.653172 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956623 4.914232 0.000000 35 H 2.824332 7.117140 4.793905 3.491831 0.000000 36 H 7.844002 8.692566 8.555310 5.240097 5.202169 37 H 9.137859 8.320774 9.275917 5.648714 6.813206 38 H 11.038835 9.063648 10.896915 7.035361 8.940034 39 H 9.445051 7.327831 9.457097 5.023241 8.080637 40 H 7.124037 6.406706 7.537768 2.760482 5.623175 41 H 3.368442 5.282093 4.153962 3.166231 4.518356 42 H 3.389593 8.028334 4.804121 6.929047 6.056312 43 H 2.135144 8.044030 4.123774 6.554277 4.566894 44 H 2.794773 5.150979 2.700690 3.634144 2.571259 45 H 4.099359 4.583055 3.797434 2.546996 3.019469 46 H 4.247886 7.381623 6.215941 2.660785 3.061639 47 H 4.429021 8.571899 6.826817 3.898463 2.516648 48 H 3.068107 7.874333 5.718270 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814384 10.102517 7.348770 5.443102 42 H 11.085497 12.244300 13.925655 11.587182 9.496226 43 H 9.711947 11.159185 13.134124 11.549278 9.234256 44 H 6.034582 7.108886 9.064570 8.301800 6.104193 45 H 4.819495 5.519742 7.341627 6.672096 4.591772 46 H 5.809222 6.874064 8.448863 6.369902 4.033727 47 H 5.372342 6.959545 8.856137 7.532481 5.145943 48 H 6.701113 8.107870 9.919504 8.081771 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917823 4.818019 48 H 3.550421 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153669225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000091 -0.000001009 -0.000000796 2 9 -0.000000025 -0.000000136 -0.000000150 3 9 0.000000847 0.000001385 0.000000586 4 8 0.000000124 0.000000400 0.000000157 5 7 0.000000046 -0.000000264 0.000000161 6 7 -0.000001027 0.000000706 0.000001219 7 7 -0.000000648 0.000000247 0.000000467 8 7 0.000000137 -0.000000380 -0.000000206 9 7 -0.000000241 -0.000000175 0.000000040 10 6 -0.000001039 0.000000561 0.000001175 11 6 -0.000001095 0.000001340 0.000001379 12 6 -0.000000323 -0.000000020 0.000000155 13 6 0.000000174 -0.000000099 0.000000064 14 6 0.000000247 -0.000000282 -0.000000360 15 6 0.000000726 -0.000000114 -0.000000611 16 6 -0.000000047 -0.000000417 -0.000000471 17 6 -0.000000124 -0.000001037 -0.000000687 18 6 -0.000000074 -0.000000692 -0.000000522 19 6 -0.000000179 -0.000000338 -0.000000009 20 6 -0.000000158 -0.000000544 -0.000000433 21 6 -0.000000396 -0.000000850 -0.000000419 22 6 -0.000000619 -0.000000659 -0.000000282 23 6 -0.000000179 -0.000000348 -0.000000239 24 6 0.000000082 -0.000000061 -0.000000224 25 6 0.000000064 -0.000000153 -0.000000185 26 6 0.000000290 0.000000371 0.000000100 27 6 0.000000514 0.000000761 0.000000295 28 6 0.000000791 0.000000944 0.000000317 29 6 0.000000557 0.000000866 0.000000342 30 6 0.000000343 0.000000477 0.000000131 31 6 0.000000206 0.000000183 0.000000014 32 1 -0.000000912 0.000000760 0.000001260 33 1 -0.000000559 0.000000443 0.000000789 34 1 0.000000120 0.000000207 -0.000000010 35 1 0.000000199 -0.000000443 -0.000000425 36 1 -0.000000388 -0.000001299 -0.000000849 37 1 -0.000000600 -0.000001161 -0.000000537 38 1 -0.000000654 -0.000000980 -0.000000354 39 1 0.000000262 0.000000222 0.000000020 40 1 0.000000321 0.000000029 -0.000000128 41 1 0.000000561 0.000000878 0.000000365 42 1 0.000000739 0.000001041 0.000000369 43 1 0.000000312 0.000000323 0.000000060 44 1 -0.000000455 -0.000000237 0.000000209 45 1 -0.000000471 -0.000000236 0.000000076 46 1 0.000000876 0.000000091 -0.000000471 47 1 0.000000881 -0.000000354 -0.000000851 48 1 0.000000885 0.000000051 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000078 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= 4.82D-11 DEPred=-1.57D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.63900612D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14077 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.867080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973207 6.686267 2 9 0 -2.017049 10.803561 2.800265 3 9 0 2.367683 9.393039 -0.053801 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115173 11.191255 5.098502 6 7 0 2.098567 10.919100 5.979717 7 7 0 2.727767 12.578475 4.577366 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758850 4.215554 11.981486 10 6 0 3.039448 11.775692 5.626274 11 6 0 1.508612 12.177244 4.271045 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353003 7.109453 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182036 7.279767 8.045878 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977922 4.697878 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373128 10.060941 22 6 0 0.817150 5.799502 10.912012 23 6 0 2.015260 5.289621 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937629 8.174893 26 6 0 0.057229 9.651101 2.724517 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310023 10.521385 0.047564 30 6 0 -0.809292 10.873658 0.794001 31 6 0 -0.914876 10.437470 2.104075 32 1 0 3.984009 11.826388 6.150796 33 1 0 0.881841 12.566874 3.480833 34 1 0 0.929521 8.011450 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732091 7.071784 8.952310 37 1 0 -1.024537 6.785485 10.479745 38 1 0 0.627209 5.750503 11.978817 39 1 0 3.196446 4.971493 8.617815 40 1 0 1.520101 5.990623 7.108880 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430103 10.843365 -0.980665 43 1 0 -1.602562 11.481861 0.373417 44 1 0 -0.937596 11.088656 4.821835 45 1 0 -0.264824 10.108362 6.138164 46 1 0 -0.464712 6.500490 3.634450 47 1 0 -2.240782 6.497988 3.633350 48 1 0 -1.355311 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431367 3.904230 5.598981 2.832829 0.000000 6 N 5.897993 5.201976 6.229336 3.087750 1.348211 7 N 7.617665 5.368583 5.632440 4.462112 2.190074 8 N 2.554128 5.259447 7.415672 2.773446 4.359409 9 N 9.344968 12.690849 13.175350 9.030893 10.150118 10 C 7.183261 5.873629 6.196092 4.046331 2.079169 11 C 6.594933 4.059616 5.214796 3.773700 1.345978 12 C 4.082275 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904096 18 C 2.541439 6.340812 8.784343 4.085920 5.319629 19 C 8.185959 11.573507 12.272710 7.996029 9.149153 20 C 3.980823 7.627111 9.487869 4.765583 6.028471 21 C 4.697830 8.716335 10.843330 6.088786 7.024716 22 C 6.071532 9.943527 11.643312 6.976340 7.934526 23 C 6.761467 10.213691 11.229750 6.781303 7.979718 24 C 6.292359 9.306078 9.926467 5.622808 7.116196 25 C 4.977434 7.985131 8.984954 4.484006 6.091850 26 C 5.256065 2.374137 3.622685 2.353699 3.021113 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679486 29 C 7.827604 3.615557 2.348916 4.940199 5.158389 30 C 6.911248 2.342795 3.606130 4.791650 4.725798 31 C 5.591027 1.354064 4.064782 3.681010 3.695387 32 H 7.961159 6.948735 6.857895 4.775332 3.121048 33 H 6.793475 3.460637 4.977409 4.253108 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051085 6.828127 37 H 4.422072 8.723784 11.369348 6.590004 7.276464 38 H 6.770048 10.806077 12.691778 7.998593 8.785137 39 H 7.118075 9.748714 9.769025 5.809869 7.443299 40 H 4.919147 7.364778 7.974888 3.631074 5.590363 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984008 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458659 44 H 4.156938 2.309380 6.129585 3.357636 2.073869 45 H 3.483359 3.833427 6.766256 2.730056 2.039104 46 H 4.209356 4.649950 5.476541 2.608508 5.161662 47 H 3.466504 4.391132 6.573763 3.933046 5.952802 48 H 4.608315 3.474439 4.879196 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401529 0.000000 9 N 9.149607 11.217066 7.629068 0.000000 10 C 1.320578 1.357135 5.698273 9.902623 0.000000 11 C 2.202393 1.319529 5.646975 11.309420 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464985 13 C 3.299059 4.401200 2.971501 10.015629 4.285087 14 C 4.598568 5.887864 2.477497 10.048368 5.715635 15 C 5.728486 6.915858 3.170398 10.356446 6.767156 16 C 4.683769 6.410879 1.303407 8.889195 5.954825 17 C 5.986429 8.013305 2.305159 7.757096 7.302857 18 C 5.199794 7.333549 1.377326 6.859997 6.501424 19 C 8.212906 10.341295 6.483990 1.162038 9.051957 20 C 5.586509 7.825182 2.460863 5.391117 6.800048 21 C 6.496910 8.754511 3.730217 4.829993 7.667268 22 C 7.223562 9.472733 4.874598 3.508028 8.282057 23 C 7.153951 9.352106 5.086559 2.591445 8.114434 24 C 6.333346 8.483465 4.247802 3.510766 7.293817 25 C 5.497776 7.681054 2.867047 4.833027 6.595669 26 C 4.046135 4.374282 4.428894 11.355115 4.672013 27 C 4.424983 4.466744 5.189292 11.529597 4.794665 28 C 5.516548 5.054135 6.538650 12.845461 5.653724 29 C 6.208664 5.531385 7.209826 13.931132 6.336013 30 C 5.945532 5.452618 6.688143 13.797032 6.243182 31 C 4.932890 4.895909 5.361837 12.574546 5.461996 32 H 2.099364 2.149293 6.311782 9.590226 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201829 4.964688 1.937979 8.169619 4.325850 35 H 5.080486 6.137188 3.321330 10.944400 6.141039 36 H 6.853715 8.903586 3.348550 7.711438 8.154749 37 H 6.862274 9.081662 4.070843 5.633877 8.060664 38 H 8.054099 10.286644 5.833980 3.487585 9.081663 39 H 6.598403 8.626185 4.888257 3.493140 7.434453 40 H 5.089157 7.160085 2.518052 5.648465 6.162269 41 H 4.207390 4.510707 4.934044 10.724500 4.581888 42 H 7.157963 6.259520 8.283498 14.934049 7.164466 43 H 6.741339 6.134126 7.447122 14.706843 7.016202 44 H 3.253879 3.964116 4.089458 10.979833 4.115340 45 H 2.503601 4.182481 2.757607 9.222774 3.736339 46 H 5.620924 6.929857 2.987800 9.629767 6.638844 47 H 6.624320 7.908854 3.466987 10.530739 7.727013 48 H 6.082196 6.931855 4.177763 11.319920 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671083 18 C 6.654103 4.379655 4.269155 3.668532 4.344413 19 C 10.347420 8.967277 8.931532 8.917521 9.256030 20 C 7.363530 5.360690 5.283153 4.931260 5.474572 21 C 8.356900 6.405051 6.528733 6.143632 6.764493 22 C 9.233427 7.485476 7.595823 7.341337 7.878813 23 C 9.229295 7.676557 7.630753 7.540171 7.927118 24 C 8.337927 6.830247 6.598504 6.595054 6.865485 25 C 7.362402 5.630371 5.342174 5.233173 5.556338 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578585 2.531648 3.620543 3.664087 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692151 5.078044 4.349579 5.121794 5.098810 30 C 4.377425 4.391279 3.848008 4.420007 4.640086 31 C 3.687258 3.108498 2.562035 3.122626 3.617299 32 H 3.127963 4.450960 5.212203 6.617678 7.616829 33 H 1.081243 2.861085 3.568695 4.865851 5.897355 34 H 4.335534 2.645418 1.922151 2.490587 3.086362 35 H 4.918218 2.741259 2.168082 1.093866 2.154942 36 H 8.121794 5.739946 5.873587 4.948500 5.670583 37 H 8.604410 6.557640 6.819666 6.309632 7.042763 38 H 10.074207 8.348352 8.558691 8.273510 8.858484 39 H 8.582893 7.287342 6.940340 7.071507 7.207834 40 H 6.806448 5.139056 4.622435 4.606706 4.783145 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125768 5.433381 6.173122 6.063914 43 H 5.035321 5.072338 4.697070 5.094413 5.353371 44 H 2.733557 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551300 12.920846 9.549411 30 C 5.867106 8.209154 7.960240 12.736003 9.093682 31 C 4.524969 6.847030 6.606920 11.493039 7.764081 32 H 6.734755 7.891971 7.002997 8.833026 7.088812 33 H 5.726393 7.627613 7.211637 11.268003 8.068061 34 H 2.449423 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826443 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776349 6.912612 42 H 7.638203 10.049925 9.628218 13.939479 10.620299 43 H 6.511048 8.766986 8.659816 13.627684 9.867905 44 H 3.387560 5.143027 5.010751 9.886221 6.130934 45 H 2.546515 3.913570 3.528527 8.130972 4.476563 46 H 2.764272 4.797622 4.187033 8.566518 5.081475 47 H 2.690366 4.481633 4.391711 9.422110 5.575192 48 H 3.434142 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037086 7.928971 6.716753 27 C 8.706958 9.616776 9.374744 8.153602 7.066754 28 C 10.089819 11.000325 10.734775 9.492230 8.429254 29 C 10.846845 11.857049 11.718214 10.530604 9.386338 30 C 10.325543 11.435319 11.459013 10.365925 9.133222 31 C 8.970777 10.103980 10.188218 9.146912 7.882890 32 H 7.861704 8.307919 8.037748 7.274542 6.769169 33 H 9.091120 10.051066 10.100857 9.189830 8.135192 34 H 5.119829 6.011387 5.855898 4.737729 3.548383 35 H 6.800504 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410336 6.424789 42 H 11.924521 12.923859 12.756460 11.548451 10.425888 43 H 11.052980 12.214999 12.322074 11.275178 10.009878 44 H 7.096878 8.254971 8.566858 7.787644 6.550964 45 H 5.418804 6.521240 6.821034 6.100088 4.907614 46 H 6.437410 7.422766 7.300722 6.143307 4.914377 47 H 6.772021 7.925765 8.079170 7.113918 5.803919 48 H 7.827754 8.929296 8.928943 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647199 5.636816 6.471279 7.242282 7.251116 33 H 3.123096 3.608468 4.018142 4.037121 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048806 4.095585 36 H 7.295107 8.311705 9.598270 10.022411 9.203772 37 H 8.338196 9.148775 10.518086 11.161021 10.515375 38 H 10.058907 10.640922 12.026486 12.853667 12.385894 39 H 8.153795 8.194034 9.479211 10.610464 10.587425 40 H 5.895908 6.129889 7.470269 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962566 5.409026 48 H 2.663567 3.188118 3.927910 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956617 4.914223 0.000000 35 H 2.824334 7.117138 4.793908 3.491829 0.000000 36 H 7.844007 8.692568 8.555325 5.240097 5.202169 37 H 9.137881 8.320819 9.275963 5.648731 6.813213 38 H 11.038851 9.063681 10.896949 7.035374 8.940038 39 H 9.445035 7.327757 9.457050 5.023224 8.080632 40 H 7.124018 6.406631 7.537717 2.760453 5.623169 41 H 3.368442 5.282097 4.153948 3.166231 4.518356 42 H 3.389593 8.028345 4.804115 6.929047 6.056314 43 H 2.135144 8.044040 4.123778 6.554277 4.566896 44 H 2.794777 5.150979 2.700697 3.634142 2.571260 45 H 4.099361 4.583050 3.797437 2.546993 3.019468 46 H 4.247883 7.381619 6.215932 2.660787 3.061638 47 H 4.429021 8.571896 6.826815 3.898462 2.516650 48 H 3.068105 7.874335 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102530 7.348749 5.443077 42 H 11.085499 12.244319 13.925670 11.587164 9.496207 43 H 9.711952 11.159207 13.134141 11.549262 9.234239 44 H 6.034592 7.108922 9.064596 8.301774 6.104162 45 H 4.819506 5.519782 7.341655 6.672067 4.591734 46 H 5.809219 6.874059 8.448860 6.369916 4.033746 47 H 5.372333 6.959527 8.856123 7.532498 5.145966 48 H 6.701108 8.107867 9.919502 8.081781 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514998 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762853 4.396053 47 H 4.894152 6.877868 5.989447 4.917826 4.818019 48 H 3.550422 5.136696 4.551162 4.417392 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152142921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 320. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000150 -0.000001001 -0.000000719 2 9 0.000000017 -0.000000208 -0.000000088 3 9 0.000000998 0.000001340 0.000000491 4 8 0.000000359 0.000000265 0.000000104 5 7 -0.000001463 0.000001055 0.000001109 6 7 -0.000000212 -0.000000175 0.000000082 7 7 -0.000001146 0.000001399 0.000002002 8 7 -0.000000006 -0.000000353 -0.000000468 9 7 -0.000000305 -0.000000186 -0.000000022 10 6 -0.000000526 0.000000735 0.000000949 11 6 -0.000000052 -0.000000753 -0.000000012 12 6 -0.000000523 -0.000000091 0.000000290 13 6 0.000000002 0.000000400 -0.000000021 14 6 0.000000309 -0.000000174 -0.000000393 15 6 0.000000801 -0.000000085 -0.000000509 16 6 0.000000229 -0.000000596 -0.000000481 17 6 -0.000000296 -0.000001022 -0.000000747 18 6 -0.000000120 -0.000000630 -0.000000401 19 6 -0.000000174 -0.000000239 -0.000000011 20 6 -0.000000126 -0.000000571 -0.000000310 21 6 -0.000000414 -0.000000808 -0.000000510 22 6 -0.000000290 -0.000000808 -0.000000359 23 6 -0.000000296 -0.000000345 -0.000000130 24 6 0.000000026 -0.000000090 -0.000000060 25 6 0.000000064 -0.000000196 -0.000000203 26 6 0.000000256 0.000000357 0.000000139 27 6 0.000000513 0.000000753 0.000000298 28 6 0.000000516 0.000001048 0.000000492 29 6 0.000000675 0.000000817 0.000000256 30 6 0.000000399 0.000000416 0.000000156 31 6 0.000000192 0.000000266 0.000000129 32 1 -0.000000995 0.000000836 0.000001278 33 1 -0.000000618 0.000000428 0.000000710 34 1 0.000000205 0.000000117 0.000000110 35 1 0.000000108 -0.000000387 -0.000000480 36 1 -0.000000312 -0.000001317 -0.000000849 37 1 -0.000000588 -0.000001093 -0.000000557 38 1 -0.000000620 -0.000000943 -0.000000383 39 1 0.000000226 0.000000198 0.000000040 40 1 0.000000263 0.000000048 -0.000000186 41 1 0.000000598 0.000000881 0.000000344 42 1 0.000000735 0.000001032 0.000000399 43 1 0.000000295 0.000000321 0.000000087 44 1 -0.000000563 -0.000000186 0.000000056 45 1 -0.000000608 -0.000000281 0.000000197 46 1 0.000000860 0.000000089 -0.000000492 47 1 0.000000851 -0.000000342 -0.000000827 48 1 0.000000906 0.000000081 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000102 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= 4.55D-13 DEPred=-2.87D-11 R=-1.59D-02 Trust test=-1.59D-02 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.88604462D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Quartic linear search produced a step of -0.48704. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 0.00000 -0.00000 0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 0.00000 -0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 0.00000 1.91282 A20 1.89670 -0.00000 -0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 0.00000 1.91951 A22 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 0.00000 1.89751 A37 1.89473 0.00000 -0.00000 0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 -0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 -0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 -0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 0.00000 -0.00000 -0.86956 D7 -2.96656 -0.00000 -0.00000 0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00001 0.00000 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.918562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973209 6.686267 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367683 9.393041 -0.053801 4 8 0 1.083265 8.432205 4.456984 5 7 0 1.115172 11.191254 5.098502 6 7 0 2.098569 10.919097 5.979713 7 7 0 2.727763 12.578482 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215553 11.981485 10 6 0 3.039446 11.775695 5.626276 11 6 0 1.508612 12.177242 4.271043 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182035 7.279768 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977922 4.697878 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112222 6.373132 10.060941 22 6 0 0.817152 5.799505 10.912012 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268013 5.364680 9.017976 25 6 0 1.329351 5.937625 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652590 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984006 11.826394 6.150800 33 1 0 0.881841 12.566872 3.480832 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964079 4.134459 36 1 0 -2.732091 7.071787 8.952311 37 1 0 -1.024534 6.785492 10.479745 38 1 0 0.627212 5.750509 11.978818 39 1 0 3.196442 4.971486 8.617814 40 1 0 1.520097 5.990616 7.108879 41 1 0 1.954789 8.699936 2.408055 42 1 0 0.430102 10.843366 -0.980665 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937596 11.088655 4.821833 45 1 0 -0.264825 10.108362 6.138164 46 1 0 -0.464711 6.500490 3.634449 47 1 0 -2.240781 6.497988 3.633350 48 1 0 -1.355311 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431365 3.904228 5.598981 2.832829 0.000000 6 N 5.897992 5.201974 6.229331 3.087747 1.348211 7 N 7.617663 5.368583 5.632447 4.462116 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359410 9 N 9.344969 12.690847 13.175350 9.030893 10.150118 10 C 7.183260 5.873629 6.196094 4.046334 2.079170 11 C 6.594931 4.059615 5.214793 3.773699 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809499 5.599078 2.948703 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904094 18 C 2.541439 6.340810 8.784344 4.085921 5.319629 19 C 8.185960 11.573505 12.272710 7.996028 9.149153 20 C 3.980823 7.627110 9.487870 4.765583 6.028471 21 C 4.697830 8.716332 10.843329 6.088785 7.024713 22 C 6.071532 9.943524 11.643312 6.976339 7.934524 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292359 9.306077 9.926468 5.622809 7.116198 25 C 4.977434 7.985130 8.984955 4.484007 6.091852 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679485 29 C 7.827603 3.615557 2.348916 4.940199 5.158388 30 C 6.911246 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948735 6.857899 4.775336 3.121048 33 H 6.793472 3.460635 4.977405 4.253107 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230841 10.606883 6.051085 6.828124 37 H 4.422072 8.723780 11.369347 6.590002 7.276459 38 H 6.770049 10.806074 12.691777 7.998591 8.785133 39 H 7.118074 9.748714 9.769027 5.809870 7.443303 40 H 4.919146 7.364778 7.974890 3.631077 5.590368 41 H 6.557861 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349192 2.553719 4.506499 5.761040 5.458658 44 H 4.156936 2.309378 6.129583 3.357636 2.073869 45 H 3.483356 3.833425 6.766256 2.730057 2.039104 46 H 4.209357 4.649949 5.476541 2.608508 5.161662 47 H 3.466506 4.391131 6.573763 3.933046 5.952801 48 H 4.608316 3.474438 4.879196 3.346275 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401531 0.000000 9 N 9.149607 11.217068 7.629068 0.000000 10 C 1.320579 1.357134 5.698275 9.902625 0.000000 11 C 2.202392 1.319529 5.646975 11.309420 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299057 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728484 6.915862 3.170398 10.356445 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954826 17 C 5.986429 8.013303 2.305159 7.757096 7.302856 18 C 5.199794 7.333549 1.377326 6.859997 6.501424 19 C 8.212906 10.341296 6.483990 1.162038 9.051958 20 C 5.586510 7.825183 2.460863 5.391117 6.800049 21 C 6.496908 8.754508 3.730217 4.829993 7.667265 22 C 7.223560 9.472731 4.874598 3.508029 8.282055 23 C 7.153951 9.352108 5.086559 2.591445 8.114435 24 C 6.333348 8.483470 4.247802 3.510766 7.293822 25 C 5.497778 7.681060 2.867047 4.833027 6.595675 26 C 4.046131 4.374286 4.428893 11.355115 4.672014 27 C 4.424978 4.466750 5.189292 11.529597 4.794667 28 C 5.516543 5.054141 6.538650 12.845461 5.653725 29 C 6.208660 5.531389 7.209826 13.931131 6.336014 30 C 5.945529 5.452620 6.688143 13.797031 6.243182 31 C 4.932888 4.895910 5.361836 12.574545 5.461996 32 H 2.099364 2.149293 6.311785 9.590229 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201827 4.964692 1.937981 8.169618 4.325852 35 H 5.080485 6.137188 3.321330 10.944400 6.141040 36 H 6.853715 8.903582 3.348550 7.711438 8.154747 37 H 6.862270 9.081656 4.070842 5.633877 8.060659 38 H 8.054095 10.286639 5.833980 3.487586 9.081659 39 H 6.598407 8.626194 4.888257 3.493140 7.434461 40 H 5.089161 7.160095 2.518052 5.648465 6.162278 41 H 4.207385 4.510714 4.934045 10.724500 4.581891 42 H 7.157959 6.259524 8.283498 14.934048 7.164466 43 H 6.741336 6.134127 7.447121 14.706841 7.016202 44 H 3.253880 3.964115 4.089459 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736340 46 H 5.620921 6.929862 2.987800 9.629767 6.638847 47 H 6.624318 7.908857 3.466986 10.530738 7.727014 48 H 6.082194 6.931859 4.177762 11.319920 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654103 4.379654 4.269154 3.668531 4.344413 19 C 10.347420 8.967277 8.931531 8.917521 9.256029 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356897 6.405049 6.528732 6.143631 6.764494 22 C 9.233424 7.485474 7.595821 7.341337 7.878813 23 C 9.229295 7.676556 7.630752 7.540171 7.927117 24 C 8.337929 6.830248 6.598504 6.595054 6.865484 25 C 7.362404 5.630373 5.342175 5.233173 5.556337 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698457 3.578584 2.531648 3.620542 3.664088 28 C 4.368059 4.719047 3.806486 4.768240 4.659179 29 C 4.692148 5.078043 4.349579 5.121793 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568694 4.865850 5.897353 34 H 4.335533 2.645419 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670585 37 H 8.604405 6.557636 6.819664 6.309631 7.042764 38 H 10.074203 8.348349 8.558689 8.273510 8.858485 39 H 8.582897 7.287344 6.940341 7.071508 7.207833 40 H 6.806452 5.139060 4.622436 4.606706 4.783144 41 H 3.970071 3.816286 2.721735 3.860952 3.815910 42 H 5.524748 6.125767 5.433380 6.173121 6.063914 43 H 5.035319 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761360 2.484648 3.718515 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960239 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734757 7.891970 7.002998 8.833029 7.088813 33 H 5.726392 7.627611 7.211636 11.268003 8.068060 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659815 13.627683 9.867904 44 H 3.387560 5.143025 5.010751 9.886221 6.130934 45 H 2.546514 3.913567 3.528526 8.130972 4.476562 46 H 2.764272 4.797623 4.187034 8.566518 5.081475 47 H 2.690366 4.481634 4.391711 9.422110 5.575192 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037085 7.928971 6.716753 27 C 8.706956 9.616774 9.374744 8.153602 7.066755 28 C 10.089818 11.000324 10.734775 9.492230 8.429255 29 C 10.846844 11.857047 11.718214 10.530604 9.386338 30 C 10.325541 11.435317 11.459012 10.365925 9.133222 31 C 8.970775 10.103978 10.188217 9.146912 7.882890 32 H 7.861702 8.307917 8.037751 7.274550 6.769175 33 H 9.091117 10.051063 10.100857 9.189831 8.135194 34 H 5.119828 6.011386 5.855897 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410337 6.424791 42 H 11.924519 12.923858 12.756460 11.548451 10.425888 43 H 11.052978 12.214996 12.322073 11.275177 10.009878 44 H 7.096876 8.254969 8.566858 7.787646 6.550966 45 H 5.418801 6.521238 6.821034 6.100090 4.907616 46 H 6.437411 7.422767 7.300722 6.143306 4.914376 47 H 6.772022 7.925766 8.079170 7.113917 5.803917 48 H 7.827754 8.929297 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636819 6.471282 7.242284 7.251117 33 H 3.123094 3.608465 4.018139 4.037117 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338194 9.148773 10.518083 11.161019 10.515372 38 H 10.058905 10.640920 12.026484 12.853665 12.385892 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895910 6.129891 7.470271 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956621 4.914223 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844005 8.692566 8.555322 5.240098 5.202169 37 H 9.137877 8.320813 9.275958 5.648729 6.813213 38 H 11.038848 9.063677 10.896945 7.035372 8.940038 39 H 9.445036 7.327767 9.457053 5.023225 8.080632 40 H 7.124019 6.406642 7.537720 2.760455 5.623169 41 H 3.368442 5.282102 4.153946 3.166231 4.518356 42 H 3.389593 8.028347 4.804112 6.929047 6.056312 43 H 2.135144 8.044040 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700697 3.634143 2.571259 45 H 4.099359 4.583051 3.797437 2.546994 3.019467 46 H 4.247882 7.381623 6.215931 2.660787 3.061638 47 H 4.429021 8.571898 6.826814 3.898462 2.516650 48 H 3.068105 7.874338 5.718264 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102528 7.348751 5.443079 42 H 11.085498 12.244317 13.925668 11.587165 9.496209 43 H 9.711950 11.159204 13.134138 11.549263 9.234240 44 H 6.034590 7.108919 9.064593 8.301777 6.104165 45 H 4.819503 5.519778 7.341652 6.672071 4.591738 46 H 5.809220 6.874060 8.448861 6.369915 4.033744 47 H 5.372334 6.959529 8.856125 7.532496 5.145963 48 H 6.701109 8.107867 9.919502 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400042 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550423 5.136696 4.551161 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153411539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000187 -0.000000976 -0.000000787 2 9 -0.000000046 -0.000000151 -0.000000115 3 9 0.000000909 0.000001369 0.000000551 4 8 0.000000224 0.000000301 0.000000145 5 7 -0.000000414 0.000000152 0.000000460 6 7 -0.000000779 0.000000458 0.000000817 7 7 -0.000000739 0.000000711 0.000000965 8 7 -0.000000024 -0.000000327 -0.000000329 9 7 -0.000000236 -0.000000185 0.000000035 10 6 -0.000000875 0.000000537 0.000001093 11 6 -0.000000847 0.000000602 0.000001021 12 6 -0.000000356 -0.000000117 0.000000206 13 6 0.000000040 0.000000155 0.000000050 14 6 0.000000245 -0.000000255 -0.000000359 15 6 0.000000767 -0.000000112 -0.000000557 16 6 0.000000237 -0.000000538 -0.000000431 17 6 -0.000000201 -0.000001040 -0.000000699 18 6 -0.000000018 -0.000000671 -0.000000532 19 6 -0.000000259 -0.000000274 -0.000000067 20 6 -0.000000134 -0.000000571 -0.000000366 21 6 -0.000000413 -0.000000792 -0.000000505 22 6 -0.000000431 -0.000000740 -0.000000307 23 6 -0.000000196 -0.000000356 -0.000000174 24 6 0.000000031 -0.000000068 -0.000000161 25 6 0.000000052 -0.000000202 -0.000000186 26 6 0.000000289 0.000000339 0.000000146 27 6 0.000000550 0.000000751 0.000000269 28 6 0.000000632 0.000001016 0.000000385 29 6 0.000000615 0.000000837 0.000000320 30 6 0.000000397 0.000000445 0.000000107 31 6 0.000000211 0.000000243 0.000000009 32 1 -0.000000934 0.000000793 0.000001253 33 1 -0.000000587 0.000000464 0.000000747 34 1 0.000000159 0.000000173 0.000000043 35 1 0.000000153 -0.000000437 -0.000000449 36 1 -0.000000355 -0.000001315 -0.000000832 37 1 -0.000000581 -0.000001108 -0.000000539 38 1 -0.000000632 -0.000000941 -0.000000359 39 1 0.000000227 0.000000194 0.000000035 40 1 0.000000277 0.000000023 -0.000000129 41 1 0.000000577 0.000000881 0.000000355 42 1 0.000000733 0.000001032 0.000000400 43 1 0.000000304 0.000000319 0.000000079 44 1 -0.000000483 -0.000000215 0.000000124 45 1 -0.000000531 -0.000000219 0.000000118 46 1 0.000000861 0.000000090 -0.000000482 47 1 0.000000871 -0.000000343 -0.000000849 48 1 0.000000899 0.000000065 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000029 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= -4.14D-11 DEPred=-2.92D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.12581514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.834730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973208 6.686265 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367690 9.393050 -0.053797 4 8 0 1.083266 8.432204 4.456985 5 7 0 1.115167 11.191256 5.098503 6 7 0 2.098569 10.919097 5.979708 7 7 0 2.727750 12.578493 4.577373 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758846 4.215548 11.981487 10 6 0 3.039442 11.775700 5.626270 11 6 0 1.508598 12.177253 4.271050 12 6 0 -0.112515 10.433352 5.107234 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352996 7.109448 3.452106 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279769 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977919 4.697873 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112210 6.373155 10.060943 22 6 0 0.817162 5.799528 10.912015 23 6 0 2.015258 5.289617 10.393450 24 6 0 2.268000 5.364652 9.017973 25 6 0 1.329340 5.937598 8.174888 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521391 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984005 11.826397 6.150788 33 1 0 0.881820 12.566886 3.480846 34 1 0 0.929525 8.011448 5.323503 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071788 8.952311 37 1 0 -1.024512 6.785538 10.479749 38 1 0 0.627231 5.750552 11.978824 39 1 0 3.196420 4.971437 8.617809 40 1 0 1.520077 5.990571 7.108873 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980662 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937601 11.088649 4.821835 45 1 0 -0.264826 10.108358 6.138165 46 1 0 -0.464705 6.500486 3.634450 47 1 0 -2.240775 6.497983 3.633345 48 1 0 -1.355301 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904226 5.598978 2.832831 0.000000 6 N 5.897992 5.201972 6.229320 3.087744 1.348211 7 N 7.617658 5.368577 5.632444 4.462122 2.190074 8 N 2.554129 5.259446 7.415673 2.773446 4.359412 9 N 9.344968 12.690848 13.175352 9.030894 10.150123 10 C 7.183258 5.873624 6.196082 4.046333 2.079170 11 C 6.594924 4.059610 5.214799 3.773708 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527365 4.987028 5.904090 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149157 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716323 10.843323 6.088776 7.024696 22 C 6.071533 9.943517 11.643306 6.976332 7.934511 23 C 6.761467 10.213689 11.229752 6.781303 7.979722 24 C 6.292358 9.306084 9.926477 5.622818 7.116220 25 C 4.977433 7.985138 8.984964 4.484018 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948730 6.857881 4.775333 3.121048 33 H 6.793463 3.460630 4.977424 4.253119 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051084 6.828120 37 H 4.422073 8.723764 11.369334 6.589987 7.276427 38 H 6.770049 10.806063 12.691767 7.998581 8.785110 39 H 7.118073 9.748727 9.769043 5.809887 7.443337 40 H 4.919144 7.364793 7.974908 3.631100 5.590408 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349190 2.553719 4.506499 5.761040 5.458654 44 H 4.156928 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730058 2.039105 46 H 4.209359 4.649952 5.476546 2.608507 5.161663 47 H 3.466512 4.391131 6.573764 3.933045 5.952802 48 H 4.608319 3.474441 4.879196 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149614 11.217081 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902636 0.000000 11 C 2.202393 1.319530 5.646979 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299055 4.401203 2.971501 10.015629 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728481 6.915863 3.170396 10.356443 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302856 18 C 5.199796 7.333551 1.377326 6.859996 6.501427 19 C 8.212913 10.341308 6.483990 1.162038 9.051970 20 C 5.586513 7.825187 2.460862 5.391117 6.800055 21 C 6.496893 8.754492 3.730215 4.829993 7.667250 22 C 7.223548 9.472719 4.874596 3.508029 8.282044 23 C 7.153957 9.352117 5.086559 2.591445 8.114445 24 C 6.333374 8.483501 4.247803 3.510765 7.293854 25 C 5.497805 7.681090 2.867049 4.833027 6.595706 26 C 4.046125 4.374284 4.428894 11.355116 4.672008 27 C 4.424970 4.466748 5.189292 11.529599 4.794658 28 C 5.516534 5.054137 6.538651 12.845463 5.653714 29 C 6.208652 5.531383 7.209827 13.931133 6.336003 30 C 5.945523 5.452613 6.688143 13.797032 6.243173 31 C 4.932882 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311790 9.590243 1.081614 33 H 3.231099 2.147082 6.148221 12.258997 3.143907 34 H 3.201826 4.964697 1.937981 8.169619 4.325853 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711436 8.154746 37 H 6.862239 9.081621 4.070838 5.633878 8.060626 38 H 8.054073 10.286614 5.833977 3.487586 9.081636 39 H 6.598448 8.626243 4.888260 3.493139 7.434510 40 H 5.089208 7.160146 2.518056 5.648465 6.162329 41 H 4.207376 4.510716 4.934046 10.724502 4.581882 42 H 7.157950 6.259517 8.283498 14.934050 7.164455 43 H 6.741330 6.134119 7.447121 14.706842 7.016193 44 H 3.253882 3.964113 4.089457 10.979833 4.115340 45 H 2.503607 4.182481 2.757608 9.222773 3.736342 46 H 5.620919 6.929866 2.987797 9.629763 6.638845 47 H 6.624317 7.908858 3.466986 10.530738 7.727013 48 H 6.082188 6.931858 4.177760 11.319917 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347428 8.967277 8.931532 8.917520 9.256027 20 C 7.363532 5.360687 5.283152 4.931260 5.474571 21 C 8.356879 6.405032 6.528723 6.143628 6.764496 22 C 9.233411 7.485460 7.595814 7.341334 7.878814 23 C 9.229301 7.676556 7.630753 7.540171 7.927116 24 C 8.337955 6.830261 6.598513 6.595056 6.865479 25 C 7.362430 5.630387 5.342184 5.233175 5.556332 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391278 3.848008 4.420006 4.640088 31 C 3.687254 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081244 2.861085 3.568700 4.865853 5.897361 34 H 4.335541 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093866 2.154941 36 H 8.121785 5.739939 5.873584 4.948500 5.670587 37 H 8.604370 6.557607 6.819647 6.309625 7.042768 38 H 10.074178 8.348329 8.558678 8.273506 8.858488 39 H 8.582939 7.287366 6.940356 7.071511 7.207826 40 H 6.806497 5.139088 4.622456 4.606710 4.783134 41 H 3.970080 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063916 43 H 5.035316 5.072337 4.697070 5.094413 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734759 7.891972 7.003003 8.833043 7.088821 33 H 5.726391 7.627603 7.211634 11.268010 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511047 8.766982 8.659814 13.627683 9.867903 44 H 3.387557 5.143018 5.010746 9.886220 6.130930 45 H 2.546514 3.913562 3.528523 8.130971 4.476560 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481639 4.391714 9.422110 5.575194 48 H 3.434142 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080045 9.037086 7.928980 6.716762 27 C 8.706949 9.616768 9.374745 8.153611 7.066764 28 C 10.089811 11.000318 10.734776 9.492239 8.429264 29 C 10.846836 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435311 11.459013 10.365933 9.133231 31 C 8.970766 10.103971 10.188217 9.146919 7.882899 32 H 7.861688 8.307908 8.037763 7.274584 6.769209 33 H 9.091099 10.051049 10.100862 9.189856 8.135218 34 H 5.119820 6.011380 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929319 4.249266 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410347 6.424801 42 H 11.924512 12.923852 12.756461 11.548460 10.425897 43 H 11.052969 12.214989 12.322074 11.275185 10.009885 44 H 7.096859 8.254955 8.566857 7.787657 6.550978 45 H 5.418784 6.521224 6.821033 6.100102 4.907631 46 H 6.437412 7.422767 7.300718 6.143298 4.914368 47 H 6.772030 7.925772 8.079169 7.113910 5.803910 48 H 7.827755 8.929297 8.928941 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636806 6.471267 7.242270 7.251105 33 H 3.123104 3.608482 4.018155 4.037129 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338178 9.148759 10.518069 11.161004 10.515357 38 H 10.058894 10.640910 12.026474 12.853654 12.385881 39 H 8.153811 8.194052 9.479229 10.610481 10.587440 40 H 5.895928 6.129910 7.470289 8.476709 8.315533 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914232 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844004 8.692568 8.555312 5.240097 5.202169 37 H 9.137862 8.320782 9.275922 5.648716 6.813206 38 H 11.038837 9.063654 10.896920 7.035363 8.940034 39 H 9.445050 7.327821 9.457093 5.023239 8.080637 40 H 7.124035 6.406695 7.537763 2.760479 5.623174 41 H 3.368442 5.282089 4.153964 3.166232 4.518356 42 H 3.389593 8.028332 4.804123 6.929048 6.056313 43 H 2.135144 8.044029 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700690 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546994 3.019470 46 H 4.247886 7.381620 6.215942 2.660786 3.061638 47 H 4.429021 8.571897 6.826818 3.898463 2.516648 48 H 3.068107 7.874330 5.718272 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814386 10.102519 7.348768 5.443100 42 H 11.085498 12.244302 13.925658 11.587180 9.496225 43 H 9.711949 11.159188 13.134127 11.549277 9.234255 44 H 6.034583 7.108889 9.064572 8.301797 6.104189 45 H 4.819497 5.519747 7.341630 6.672092 4.591767 46 H 5.809221 6.874063 8.448863 6.369905 4.033730 47 H 5.372340 6.959542 8.856135 7.532484 5.145947 48 H 6.701113 8.107869 9.919504 8.081773 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152961785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000022 -0.000001033 -0.000000713 2 9 -0.000000016 -0.000000167 -0.000000112 3 9 0.000000874 0.000001374 0.000000569 4 8 0.000000225 0.000000406 0.000000119 5 7 -0.000000765 0.000000392 0.000000765 6 7 -0.000000569 0.000000163 0.000000600 7 7 -0.000000978 0.000000777 0.000001284 8 7 0.000000218 -0.000000395 -0.000000376 9 7 -0.000000270 -0.000000197 0.000000025 10 6 -0.000000814 0.000000753 0.000001066 11 6 -0.000000387 0.000000348 0.000000517 12 6 -0.000000461 0.000000047 0.000000243 13 6 0.000000184 -0.000000012 0.000000031 14 6 0.000000281 -0.000000230 -0.000000372 15 6 0.000000743 -0.000000086 -0.000000576 16 6 -0.000000146 -0.000000433 -0.000000545 17 6 -0.000000275 -0.000001040 -0.000000712 18 6 -0.000000221 -0.000000621 -0.000000392 19 6 -0.000000395 -0.000000126 -0.000000233 20 6 -0.000000150 -0.000000551 -0.000000387 21 6 -0.000000363 -0.000000879 -0.000000257 22 6 -0.000000353 -0.000000787 -0.000000386 23 6 -0.000000150 -0.000000406 -0.000000127 24 6 0.000000083 -0.000000110 0.000000094 25 6 0.000000174 -0.000000213 -0.000000209 26 6 0.000000257 0.000000395 0.000000102 27 6 0.000000494 0.000000760 0.000000313 28 6 0.000000768 0.000000953 0.000000341 29 6 0.000000581 0.000000854 0.000000317 30 6 0.000000339 0.000000463 0.000000163 31 6 0.000000223 0.000000200 0.000000054 32 1 -0.000000976 0.000000790 0.000001272 33 1 -0.000000595 0.000000415 0.000000753 34 1 0.000000143 0.000000170 0.000000032 35 1 0.000000169 -0.000000408 -0.000000450 36 1 -0.000000352 -0.000001297 -0.000000882 37 1 -0.000000612 -0.000001141 -0.000000562 38 1 -0.000000663 -0.000000962 -0.000000435 39 1 0.000000213 0.000000247 0.000000008 40 1 0.000000309 0.000000054 -0.000000208 41 1 0.000000573 0.000000873 0.000000368 42 1 0.000000743 0.000001039 0.000000368 43 1 0.000000307 0.000000323 0.000000067 44 1 -0.000000528 -0.000000219 0.000000158 45 1 -0.000000532 -0.000000288 0.000000136 46 1 0.000000882 0.000000088 -0.000000473 47 1 0.000000875 -0.000000347 -0.000000838 48 1 0.000000892 0.000000063 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000046 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.18D-12 DEPred=-6.83D-12 R=-4.66D-01 Trust test=-4.66D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.15385126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-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 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000018 0.000004 NO Predicted change in Energy=-1.025770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973208 6.686267 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393037 -0.053801 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115173 11.191255 5.098501 6 7 0 2.098571 10.919097 5.979712 7 7 0 2.727764 12.578482 4.577370 8 7 0 -0.485002 7.382060 6.489161 9 7 0 3.758850 4.215553 11.981485 10 6 0 3.039448 11.775695 5.626275 11 6 0 1.508614 12.177242 4.271041 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056901 9.194244 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353003 7.109453 3.452109 16 6 0 -1.469537 7.890086 5.802525 17 6 0 -2.182036 7.279767 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977922 4.697878 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112224 6.373127 10.060941 22 6 0 0.817150 5.799500 10.912012 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937630 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964306 28 6 0 1.282519 9.740928 0.652590 29 6 0 0.310022 10.521384 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826394 6.150799 33 1 0 0.881842 12.566871 3.480830 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212379 8.964081 4.134460 36 1 0 -2.732092 7.071784 8.952310 37 1 0 -1.024538 6.785483 10.479745 38 1 0 0.627208 5.750500 11.978817 39 1 0 3.196446 4.971495 8.617815 40 1 0 1.520101 5.990625 7.108880 41 1 0 1.954788 8.699934 2.408055 42 1 0 0.430102 10.843363 -0.980665 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937596 11.088656 4.821834 45 1 0 -0.264824 10.108363 6.138164 46 1 0 -0.464712 6.500490 3.634451 47 1 0 -2.240782 6.497989 3.633351 48 1 0 -1.355312 7.415913 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904228 5.598981 2.832828 0.000000 6 N 5.897995 5.201974 6.229331 3.087746 1.348211 7 N 7.617665 5.368583 5.632448 4.462117 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359410 9 N 9.344968 12.690847 13.175349 9.030892 10.150118 10 C 7.183262 5.873628 6.196095 4.046334 2.079170 11 C 6.594934 4.059614 5.214792 3.773698 1.345978 12 C 4.082275 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493499 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714102 3.809499 5.599077 2.948703 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340811 8.784343 4.085921 5.319630 19 C 8.185959 11.573505 12.272709 7.996027 9.149153 20 C 3.980823 7.627110 9.487869 4.765583 6.028473 21 C 4.697831 8.716334 10.843330 6.088786 7.024718 22 C 6.071532 9.943526 11.643312 6.976340 7.934528 23 C 6.761468 10.213690 11.229750 6.781302 7.979719 24 C 6.292359 9.306076 9.926466 5.622807 7.116196 25 C 4.977434 7.985129 8.984953 4.484005 6.091850 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961161 6.948735 6.857900 4.775336 3.121048 33 H 6.793475 3.460635 4.977404 4.253106 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723784 11.369349 6.590005 7.276467 38 H 6.770049 10.806077 12.691778 7.998593 8.785139 39 H 7.118075 9.748712 9.769023 5.809867 7.443298 40 H 4.919147 7.364776 7.974887 3.631073 5.590361 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156938 2.309378 6.129584 3.357636 2.073869 45 H 3.483359 3.833425 6.766256 2.730057 2.039104 46 H 4.209356 4.649949 5.476540 2.608508 5.161662 47 H 3.466504 4.391131 6.573762 3.933046 5.952801 48 H 4.608315 3.474438 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149607 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902625 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299057 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170398 10.356445 6.767158 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986432 8.013306 2.305159 7.757096 7.302859 18 C 5.199796 7.333551 1.377326 6.859996 6.501426 19 C 8.212906 10.341297 6.483990 1.162038 9.051959 20 C 5.586511 7.825185 2.460863 5.391117 6.800051 21 C 6.496914 8.754514 3.730218 4.829992 7.667271 22 C 7.223565 9.472736 4.874598 3.508028 8.282061 23 C 7.153952 9.352109 5.086559 2.591445 8.114436 24 C 6.333345 8.483468 4.247802 3.510765 7.293820 25 C 5.497775 7.681057 2.867047 4.833027 6.595672 26 C 4.046131 4.374286 4.428893 11.355114 4.672015 27 C 4.424978 4.466750 5.189292 11.529596 4.794668 28 C 5.516543 5.054141 6.538650 12.845460 5.653726 29 C 6.208660 5.531390 7.209826 13.931130 6.336014 30 C 5.945529 5.452620 6.688143 13.797031 6.243182 31 C 4.932887 4.895910 5.361836 12.574545 5.461996 32 H 2.099364 2.149293 6.311786 9.590230 1.081614 33 H 3.231099 2.147082 6.148218 12.258989 3.143907 34 H 3.201827 4.964692 1.937980 8.169617 4.325853 35 H 5.080485 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903586 3.348550 7.711438 8.154751 37 H 6.862279 9.081664 4.070843 5.633876 8.060668 38 H 8.054102 10.286646 5.833980 3.487585 9.081667 39 H 6.598401 8.626188 4.888257 3.493139 7.434454 40 H 5.089154 7.160088 2.518051 5.648465 6.162271 41 H 4.207385 4.510715 4.934044 10.724498 4.581891 42 H 7.157958 6.259524 8.283498 14.934047 7.164466 43 H 6.741336 6.134126 7.447121 14.706841 7.016202 44 H 3.253881 3.964115 4.089458 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736340 46 H 5.620921 6.929862 2.987800 9.629766 6.638847 47 H 6.624318 7.908857 3.466987 10.530738 7.727015 48 H 6.082193 6.931859 4.177762 11.319919 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654104 4.379655 4.269155 3.668532 4.344412 19 C 10.347420 8.967277 8.931531 8.917520 9.256029 20 C 7.363531 5.360690 5.283153 4.931260 5.474572 21 C 8.356902 6.405052 6.528734 6.143632 6.764493 22 C 9.233428 7.485477 7.595823 7.341337 7.878812 23 C 9.229296 7.676557 7.630752 7.540171 7.927117 24 C 8.337927 6.830246 6.598503 6.595053 6.865484 25 C 7.362401 5.630371 5.342173 5.233172 5.556338 26 C 3.298430 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620542 3.664087 28 C 4.368058 4.719047 3.806486 4.768240 4.659178 29 C 4.692147 5.078043 4.349579 5.121793 5.098809 30 C 4.377422 4.391278 3.848008 4.420006 4.640085 31 C 3.687254 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617681 7.616833 33 H 1.081243 2.861085 3.568693 4.865849 5.897352 34 H 4.335533 2.645419 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121796 5.739947 5.873587 4.948500 5.670583 37 H 8.604413 6.557642 6.819667 6.309632 7.042763 38 H 10.074209 8.348354 8.558691 8.273510 8.858484 39 H 8.582891 7.287340 6.940338 7.071507 7.207834 40 H 6.806445 5.139055 4.622433 4.606705 4.783145 41 H 3.970070 3.816286 2.721735 3.860952 3.815909 42 H 5.524748 6.125767 5.433381 6.173121 6.063913 43 H 5.035318 5.072337 4.697070 5.094412 5.353369 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493037 7.764080 32 H 6.734758 7.891973 7.003000 8.833030 7.088815 33 H 5.726392 7.627614 7.211637 11.268003 8.068061 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776347 6.912612 42 H 7.638202 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143028 5.010752 9.886221 6.130935 45 H 2.546515 3.913570 3.528528 8.130972 4.476564 46 H 2.764271 4.797622 4.187033 8.566518 5.081475 47 H 2.690366 4.481632 4.391711 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037085 7.928970 6.716752 27 C 8.706958 9.616775 9.374743 8.153600 7.066753 28 C 10.089819 11.000325 10.734774 9.492228 8.429253 29 C 10.846845 11.857048 11.718213 10.530603 9.386336 30 C 10.325543 11.435319 11.459012 10.365923 9.133221 31 C 8.970777 10.103980 10.188217 9.146910 7.882889 32 H 7.861708 8.307923 8.037752 7.274546 6.769173 33 H 9.091122 10.051067 10.100857 9.189829 8.135191 34 H 5.119829 6.011387 5.855897 4.737728 3.548382 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683341 7.410335 6.424788 42 H 11.924521 12.923859 12.756459 11.548449 10.425887 43 H 11.052980 12.214998 12.322073 11.275176 10.009876 44 H 7.096879 8.254972 8.566859 7.787644 6.550964 45 H 5.418805 6.521241 6.821034 6.100088 4.907614 46 H 6.437410 7.422766 7.300721 6.143306 4.914377 47 H 6.772021 7.925764 8.079169 7.113918 5.803918 48 H 7.827754 8.929296 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647202 5.636820 6.471283 7.242285 7.251117 33 H 3.123093 3.608464 4.018138 4.037116 3.598048 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338197 9.148775 10.518086 11.161022 10.515375 38 H 10.058907 10.640922 12.026486 12.853666 12.385894 39 H 8.153793 8.194033 9.479209 10.610463 10.587423 40 H 5.895906 6.129887 7.470268 8.476689 8.315514 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653167 4.737588 5.443671 5.226038 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433068 4.956622 4.914222 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844006 8.692570 8.555326 5.240098 5.202169 37 H 9.137881 8.320822 9.275966 5.648732 6.813214 38 H 11.038851 9.063685 10.896951 7.035374 8.940039 39 H 9.445033 7.327761 9.457047 5.023222 8.080632 40 H 7.124016 6.406635 7.537714 2.760451 5.623168 41 H 3.368442 5.282103 4.153945 3.166231 4.518355 42 H 3.389593 8.028348 4.804111 6.929047 6.056312 43 H 2.135144 8.044040 4.123774 6.554276 4.566895 44 H 2.794775 5.150979 2.700697 3.634143 2.571259 45 H 4.099359 4.583051 3.797437 2.546994 3.019467 46 H 4.247882 7.381624 6.215929 2.660787 3.061638 47 H 4.429020 8.571899 6.826813 3.898462 2.516650 48 H 3.068104 7.874338 5.718262 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298466 4.957222 4.301647 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814402 10.102530 7.348747 5.443075 42 H 11.085499 12.244320 13.925670 11.587162 9.496205 43 H 9.711951 11.159207 13.134140 11.549260 9.234237 44 H 6.034593 7.108925 9.064598 8.301773 6.104160 45 H 4.819506 5.519784 7.341656 6.672067 4.591733 46 H 5.809219 6.874059 8.448860 6.369916 4.033746 47 H 5.372332 6.959527 8.856123 7.532498 5.145966 48 H 6.701108 8.107867 9.919501 8.081780 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492217 6.400041 6.061607 4.762852 4.396053 47 H 4.894152 6.877866 5.989446 4.917825 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153119449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3456 3381. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 320. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000247 -0.000000994 -0.000000790 2 9 -0.000000013 -0.000000154 -0.000000131 3 9 0.000000950 0.000001360 0.000000519 4 8 0.000000209 0.000000258 0.000000158 5 7 -0.000000438 -0.000000005 0.000000284 6 7 -0.000000828 0.000000624 0.000000960 7 7 -0.000000628 0.000000566 0.000000946 8 7 -0.000000035 -0.000000334 -0.000000330 9 7 -0.000000257 -0.000000161 0.000000010 10 6 -0.000000839 0.000000579 0.000000998 11 6 -0.000000923 0.000000744 0.000001239 12 6 -0.000000331 -0.000000207 0.000000157 13 6 0.000000002 0.000000248 0.000000004 14 6 0.000000281 -0.000000228 -0.000000382 15 6 0.000000775 -0.000000125 -0.000000564 16 6 0.000000301 -0.000000569 -0.000000378 17 6 -0.000000177 -0.000001003 -0.000000714 18 6 -0.000000030 -0.000000696 -0.000000556 19 6 -0.000000133 -0.000000373 0.000000056 20 6 -0.000000140 -0.000000557 -0.000000334 21 6 -0.000000440 -0.000000806 -0.000000554 22 6 -0.000000469 -0.000000708 -0.000000310 23 6 -0.000000243 -0.000000326 -0.000000163 24 6 0.000000029 -0.000000064 -0.000000236 25 6 0.000000038 -0.000000164 -0.000000220 26 6 0.000000305 0.000000334 0.000000116 27 6 0.000000520 0.000000759 0.000000287 28 6 0.000000583 0.000001010 0.000000461 29 6 0.000000639 0.000000845 0.000000280 30 6 0.000000386 0.000000445 0.000000114 31 6 0.000000202 0.000000214 0.000000080 32 1 -0.000000952 0.000000786 0.000001244 33 1 -0.000000606 0.000000477 0.000000733 34 1 0.000000169 0.000000173 0.000000053 35 1 0.000000154 -0.000000438 -0.000000443 36 1 -0.000000340 -0.000001312 -0.000000823 37 1 -0.000000582 -0.000001109 -0.000000550 38 1 -0.000000630 -0.000000946 -0.000000339 39 1 0.000000250 0.000000187 0.000000028 40 1 0.000000264 0.000000026 -0.000000123 41 1 0.000000579 0.000000892 0.000000338 42 1 0.000000731 0.000001036 0.000000392 43 1 0.000000297 0.000000327 0.000000072 44 1 -0.000000466 -0.000000202 0.000000118 45 1 -0.000000525 -0.000000212 0.000000131 46 1 0.000000854 0.000000092 -0.000000487 47 1 0.000000856 -0.000000354 -0.000000844 48 1 0.000000899 0.000000064 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000044 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.23D-11 DEPred=-1.03D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.49073900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.508938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686265 2 9 0 -2.017048 10.803558 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098569 10.919097 5.979711 7 7 0 2.727755 12.578487 4.577373 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215551 11.981487 10 6 0 3.039444 11.775696 5.626272 11 6 0 1.508603 12.177251 4.271050 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373148 10.060942 22 6 0 0.817159 5.799521 10.912014 23 6 0 2.015259 5.289619 10.393450 24 6 0 2.268005 5.364663 9.017975 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047565 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826393 6.150791 33 1 0 0.881827 12.566883 3.480844 34 1 0 0.929524 8.011449 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071787 8.952310 37 1 0 -1.024520 6.785522 10.479747 38 1 0 0.627224 5.750538 11.978822 39 1 0 3.196428 4.971455 8.617811 40 1 0 1.520084 5.990587 7.108875 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937599 11.088651 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464707 6.500486 3.634450 47 1 0 -2.240777 6.497985 3.633346 48 1 0 -1.355303 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431362 3.904227 5.598980 2.832831 0.000000 6 N 5.897992 5.201973 6.229326 3.087746 1.348211 7 N 7.617660 5.368579 5.632445 4.462119 2.190074 8 N 2.554129 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175352 9.030894 10.150120 10 C 7.183259 5.873626 6.196087 4.046333 2.079170 11 C 6.594927 4.059612 5.214800 3.773706 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599079 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527364 4.987028 5.904091 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149155 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697831 8.716326 10.843325 6.088779 7.024702 22 C 6.071532 9.943519 11.643309 6.976335 7.934514 23 C 6.761467 10.213689 11.229752 6.781303 7.979720 24 C 6.292358 9.306082 9.926475 5.622815 7.116212 25 C 4.977433 7.985135 8.984962 4.484014 6.091866 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961159 6.948732 6.857887 4.775333 3.121048 33 H 6.793466 3.460633 4.977421 4.253117 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051084 6.828121 37 H 4.422072 8.723769 11.369338 6.589992 7.276437 38 H 6.770049 10.806066 12.691771 7.998584 8.785117 39 H 7.118074 9.748722 9.769039 5.809881 7.443325 40 H 4.919145 7.364788 7.974903 3.631092 5.590394 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458656 44 H 4.156931 2.309378 6.129583 3.357636 2.073868 45 H 3.483353 3.833425 6.766256 2.730058 2.039104 46 H 4.209357 4.649952 5.476545 2.608508 5.161664 47 H 3.466509 4.391132 6.573763 3.933045 5.952802 48 H 4.608318 3.474441 4.879195 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149610 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202392 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401203 2.971501 10.015629 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356444 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986428 8.013301 2.305159 7.757095 7.302855 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212909 10.341302 6.483990 1.162038 9.051964 20 C 5.586511 7.825185 2.460862 5.391117 6.800052 21 C 6.496897 8.754497 3.730215 4.829993 7.667254 22 C 7.223551 9.472722 4.874597 3.508029 8.282047 23 C 7.153954 9.352112 5.086559 2.591445 8.114440 24 C 6.333364 8.483489 4.247803 3.510765 7.293841 25 C 5.497795 7.681078 2.867049 4.833027 6.595693 26 C 4.046128 4.374284 4.428894 11.355115 4.672010 27 C 4.424974 4.466749 5.189292 11.529599 4.794662 28 C 5.516539 5.054138 6.538651 12.845463 5.653718 29 C 6.208656 5.531386 7.209827 13.931133 6.336007 30 C 5.945526 5.452616 6.688143 13.797032 6.243177 31 C 4.932885 4.895907 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311787 9.590236 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201827 4.964694 1.937981 8.169618 4.325852 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853714 8.903580 3.348550 7.711436 8.154746 37 H 6.862248 9.081632 4.070839 5.633877 8.060637 38 H 8.054079 10.286621 5.833978 3.487586 9.081642 39 H 6.598433 8.626224 4.888259 3.493139 7.434491 40 H 5.089191 7.160126 2.518055 5.648465 6.162310 41 H 4.207381 4.510715 4.934045 10.724502 4.581885 42 H 7.157954 6.259520 8.283498 14.934050 7.164459 43 H 6.741333 6.134122 7.447121 14.706842 7.016197 44 H 3.253881 3.964114 4.089457 10.979833 4.115340 45 H 2.503605 4.182481 2.757608 9.222773 3.736342 46 H 5.620921 6.929864 2.987798 9.629765 6.638845 47 H 6.624318 7.908857 3.466987 10.530739 7.727013 48 H 6.082190 6.931857 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931532 8.917520 9.256028 20 C 7.363530 5.360687 5.283152 4.931260 5.474572 21 C 8.356884 6.405038 6.528726 6.143629 6.764495 22 C 9.233414 7.485465 7.595817 7.341335 7.878814 23 C 9.229298 7.676555 7.630753 7.540171 7.927117 24 C 8.337946 6.830256 6.598510 6.595055 6.865481 25 C 7.362421 5.630382 5.342181 5.233175 5.556334 26 C 3.298435 2.513576 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664088 28 C 4.368065 4.719046 3.806486 4.768241 4.659180 29 C 4.692152 5.078043 4.349579 5.121794 5.098812 30 C 4.377424 4.391278 3.848008 4.420006 4.640088 31 C 3.687256 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617679 7.616829 33 H 1.081244 2.861085 3.568700 4.865853 5.897360 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604381 6.557617 6.819653 6.309627 7.042766 38 H 10.074185 8.348336 8.558682 8.273507 8.858487 39 H 8.582924 7.287358 6.940351 7.071510 7.207829 40 H 6.806482 5.139078 4.622449 4.606709 4.783138 41 H 3.970080 3.816286 2.721735 3.860952 3.815911 42 H 5.524752 6.125767 5.433381 6.173121 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734758 7.891971 7.003000 8.833036 7.088817 33 H 5.726392 7.627605 7.211634 11.268007 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387558 5.143021 5.010748 9.886220 6.130931 45 H 2.546514 3.913564 3.528524 8.130971 4.476560 46 H 2.764271 4.797623 4.187032 8.566516 5.081473 47 H 2.690367 4.481638 4.391713 9.422111 5.575194 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037086 7.928977 6.716759 27 C 8.706952 9.616771 9.374745 8.153609 7.066761 28 C 10.089814 11.000321 10.734776 9.492237 8.429261 29 C 10.846839 11.857043 11.718215 10.530611 9.386344 30 C 10.325536 11.435313 11.459013 10.365930 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861692 8.307909 8.037757 7.274570 6.769195 33 H 9.091104 10.051053 10.100860 9.189847 8.135209 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683344 7.410344 6.424798 42 H 11.924515 12.923854 12.756461 11.548457 10.425895 43 H 11.052972 12.214992 12.322074 11.275183 10.009883 44 H 7.096864 8.254960 8.566857 7.787653 6.550974 45 H 5.418789 6.521228 6.821033 6.100098 4.907626 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772028 7.925771 8.079171 7.113914 5.803913 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471272 7.242275 7.251109 33 H 3.123103 3.608480 4.018154 4.037128 3.598055 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338184 9.148764 10.518074 11.161009 10.515362 38 H 10.058898 10.640914 12.026478 12.853658 12.385884 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895922 6.129904 7.470283 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737593 5.443676 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956619 4.914230 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844004 8.692567 8.555315 5.240097 5.202169 37 H 9.137867 8.320792 9.275934 5.648720 6.813208 38 H 11.038841 9.063661 10.896927 7.035366 8.940035 39 H 9.445045 7.327800 9.457079 5.023235 8.080635 40 H 7.124030 6.406674 7.537749 2.760471 5.623173 41 H 3.368442 5.282092 4.153961 3.166232 4.518356 42 H 3.389593 8.028337 4.804123 6.929048 6.056313 43 H 2.135144 8.044033 4.123778 6.554277 4.566895 44 H 2.794775 5.150980 2.700692 3.634143 2.571260 45 H 4.099360 4.583054 3.797435 2.546994 3.019469 46 H 4.247886 7.381620 6.215941 2.660786 3.061638 47 H 4.429021 8.571896 6.826818 3.898463 2.516648 48 H 3.068107 7.874332 5.718271 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814391 10.102523 7.348763 5.443093 42 H 11.085498 12.244307 13.925661 11.587176 9.496220 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034586 7.108899 9.064579 8.301789 6.104180 45 H 4.819499 5.519757 7.341637 6.672084 4.591757 46 H 5.809220 6.874062 8.448862 6.369909 4.033735 47 H 5.372338 6.959538 8.856133 7.532489 5.145953 48 H 6.701111 8.107868 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917825 4.818019 48 H 3.550421 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152710238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2122 320. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 0.000000056 -0.000001047 -0.000000694 2 9 -0.000000029 -0.000000173 -0.000000114 3 9 0.000000893 0.000001369 0.000000558 4 8 0.000000245 0.000000392 0.000000126 5 7 -0.000000835 0.000000553 0.000000992 6 7 -0.000000494 0.000000025 0.000000400 7 7 -0.000000999 0.000000983 0.000001481 8 7 0.000000187 -0.000000350 -0.000000501 9 7 -0.000000342 -0.000000156 -0.000000041 10 6 -0.000000826 0.000000715 0.000001071 11 6 -0.000000347 0.000000049 0.000000266 12 6 -0.000000469 0.000000097 0.000000289 13 6 0.000000183 0.000000020 0.000000030 14 6 0.000000260 -0.000000240 -0.000000354 15 6 0.000000745 -0.000000072 -0.000000559 16 6 -0.000000092 -0.000000449 -0.000000540 17 6 -0.000000350 -0.000001024 -0.000000707 18 6 -0.000000261 -0.000000610 -0.000000361 19 6 -0.000000162 -0.000000259 -0.000000028 20 6 -0.000000152 -0.000000564 -0.000000354 21 6 -0.000000389 -0.000000859 -0.000000251 22 6 -0.000000423 -0.000000762 -0.000000363 23 6 -0.000000244 -0.000000359 -0.000000174 24 6 0.000000103 -0.000000104 0.000000004 25 6 0.000000178 -0.000000215 -0.000000256 26 6 0.000000252 0.000000405 0.000000117 27 6 0.000000489 0.000000756 0.000000328 28 6 0.000000751 0.000000968 0.000000340 29 6 0.000000575 0.000000855 0.000000315 30 6 0.000000340 0.000000453 0.000000181 31 6 0.000000247 0.000000216 0.000000034 32 1 -0.000000970 0.000000799 0.000001279 33 1 -0.000000610 0.000000426 0.000000718 34 1 0.000000164 0.000000169 0.000000024 35 1 0.000000160 -0.000000409 -0.000000454 36 1 -0.000000338 -0.000001306 -0.000000881 37 1 -0.000000600 -0.000001132 -0.000000563 38 1 -0.000000648 -0.000000960 -0.000000404 39 1 0.000000240 0.000000221 0.000000009 40 1 0.000000305 0.000000050 -0.000000218 41 1 0.000000583 0.000000869 0.000000368 42 1 0.000000745 0.000001038 0.000000370 43 1 0.000000309 0.000000320 0.000000070 44 1 -0.000000543 -0.000000220 0.000000150 45 1 -0.000000550 -0.000000285 0.000000135 46 1 0.000000883 0.000000087 -0.000000477 47 1 0.000000883 -0.000000340 -0.000000838 48 1 0.000000893 0.000000062 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000054 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.64D-12 DEPred=-8.51D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.32829557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 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D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.163660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973207 6.686267 2 9 0 -2.017048 10.803560 2.800267 3 9 0 2.367683 9.393039 -0.053801 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115173 11.191254 5.098501 6 7 0 2.098572 10.919094 5.979710 7 7 0 2.727762 12.578484 4.577373 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758851 4.215554 11.981485 10 6 0 3.039447 11.775695 5.626275 11 6 0 1.508613 12.177242 4.271042 12 6 0 -0.112512 10.433356 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353003 7.109453 3.452109 16 6 0 -1.469538 7.890086 5.802524 17 6 0 -2.182037 7.279767 8.045878 18 6 0 -0.861748 7.036278 7.768037 19 6 0 2.977923 4.697879 11.268852 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112222 6.373130 10.060941 22 6 0 0.817152 5.799504 10.912012 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268014 5.364682 9.017976 25 6 0 1.329351 5.937627 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305663 1.964306 28 6 0 1.282520 9.740929 0.652591 29 6 0 0.310023 10.521385 0.047564 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826394 6.150798 33 1 0 0.881840 12.566872 3.480831 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732092 7.071784 8.952310 37 1 0 -1.024535 6.785489 10.479745 38 1 0 0.627211 5.750506 11.978818 39 1 0 3.196444 4.971489 8.617814 40 1 0 1.520098 5.990619 7.108879 41 1 0 1.954789 8.699935 2.408056 42 1 0 0.430103 10.843365 -0.980664 43 1 0 -1.602561 11.481861 0.373419 44 1 0 -0.937596 11.088655 4.821833 45 1 0 -0.264824 10.108362 6.138164 46 1 0 -0.464712 6.500490 3.634450 47 1 0 -2.240782 6.497989 3.633350 48 1 0 -1.355311 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787496 0.000000 5 N 5.431367 3.904228 5.598980 2.832828 0.000000 6 N 5.897995 5.201974 6.229327 3.087744 1.348211 7 N 7.617665 5.368582 5.632449 4.462119 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359410 9 N 9.344969 12.690847 13.175348 9.030892 10.150118 10 C 7.183262 5.873628 6.196093 4.046334 2.079170 11 C 6.594933 4.059614 5.214792 3.773699 1.345978 12 C 4.082275 3.014365 5.819784 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841393 15 C 3.714102 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936183 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904097 18 C 2.541438 6.340810 8.784344 4.085921 5.319630 19 C 8.185960 11.573504 12.272709 7.996027 9.149152 20 C 3.980823 7.627110 9.487869 4.765583 6.028472 21 C 4.697831 8.716333 10.843329 6.088785 7.024715 22 C 6.071533 9.943524 11.643311 6.976339 7.934525 23 C 6.761468 10.213689 11.229749 6.781302 7.979718 24 C 6.292359 9.306076 9.926466 5.622808 7.116197 25 C 4.977434 7.985129 8.984954 4.484006 6.091851 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591026 1.354064 4.064782 3.681009 3.695385 32 H 7.961161 6.948734 6.857898 4.775336 3.121048 33 H 6.793474 3.460634 4.977406 4.253107 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422073 8.723782 11.369347 6.590003 7.276462 38 H 6.770049 10.806075 12.691777 7.998591 8.785135 39 H 7.118074 9.748712 9.769025 5.809869 7.443300 40 H 4.919146 7.364777 7.974888 3.631075 5.590365 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156938 2.309378 6.129583 3.357636 2.073869 45 H 3.483358 3.833425 6.766256 2.730058 2.039104 46 H 4.209356 4.649949 5.476541 2.608508 5.161662 47 H 3.466504 4.391131 6.573762 3.933046 5.952801 48 H 4.608315 3.474438 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149606 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902625 0.000000 11 C 2.202393 1.319529 5.646975 11.309420 2.083591 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299056 4.401204 2.971500 10.015627 4.285088 14 C 4.598566 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170398 10.356445 6.767158 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986432 8.013305 2.305159 7.757096 7.302859 18 C 5.199795 7.333551 1.377326 6.859997 6.501426 19 C 8.212905 10.341297 6.483990 1.162038 9.051958 20 C 5.586511 7.825185 2.460863 5.391117 6.800051 21 C 6.496911 8.754511 3.730217 4.829993 7.667268 22 C 7.223562 9.472733 4.874598 3.508028 8.282058 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333346 8.483470 4.247802 3.510765 7.293822 25 C 5.497777 7.681060 2.867047 4.833027 6.595675 26 C 4.046129 4.374287 4.428893 11.355114 4.672014 27 C 4.424975 4.466752 5.189292 11.529596 4.794667 28 C 5.516540 5.054143 6.538650 12.845459 5.653724 29 C 6.208657 5.531390 7.209826 13.931130 6.336013 30 C 5.945527 5.452620 6.688142 13.797030 6.243181 31 C 4.932886 4.895911 5.361836 12.574544 5.461995 32 H 2.099364 2.149293 6.311786 9.590229 1.081614 33 H 3.231099 2.147082 6.148217 12.258989 3.143907 34 H 3.201825 4.964694 1.937981 8.169617 4.325852 35 H 5.080485 6.137189 3.321330 10.944400 6.141040 36 H 6.853719 8.903586 3.348550 7.711439 8.154751 37 H 6.862274 9.081659 4.070843 5.633877 8.060663 38 H 8.054099 10.286641 5.833980 3.487585 9.081662 39 H 6.598403 8.626193 4.888257 3.493139 7.434458 40 H 5.089157 7.160094 2.518052 5.648465 6.162276 41 H 4.207381 4.510717 4.934044 10.724498 4.581890 42 H 7.157956 6.259525 8.283498 14.934047 7.164465 43 H 6.741334 6.134126 7.447120 14.706840 7.016201 44 H 3.253881 3.964114 4.089458 10.979833 4.115340 45 H 2.503605 4.182481 2.757608 9.222773 3.736341 46 H 5.620919 6.929864 2.987800 9.629766 6.638847 47 H 6.624317 7.908858 3.466987 10.530739 7.727015 48 H 6.082191 6.931860 4.177762 11.319919 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654104 4.379655 4.269155 3.668532 4.344412 19 C 10.347420 8.967276 8.931531 8.917520 9.256029 20 C 7.363531 5.360690 5.283152 4.931260 5.474572 21 C 8.356899 6.405050 6.528732 6.143632 6.764493 22 C 9.233426 7.485474 7.595821 7.341337 7.878813 23 C 9.229295 7.676556 7.630752 7.540171 7.927117 24 C 8.337928 6.830247 6.598503 6.595054 6.865484 25 C 7.362403 5.630372 5.342174 5.233173 5.556337 26 C 3.298430 2.513575 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620542 3.664087 28 C 4.368058 4.719046 3.806485 4.768240 4.659179 29 C 4.692147 5.078043 4.349579 5.121793 5.098810 30 C 4.377421 4.391278 3.848008 4.420006 4.640086 31 C 3.687254 3.108497 2.562035 3.122625 3.617298 32 H 3.127963 4.450961 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568694 4.865849 5.897353 34 H 4.335533 2.645419 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121795 5.739947 5.873587 4.948500 5.670583 37 H 8.604408 6.557638 6.819665 6.309632 7.042763 38 H 10.074205 8.348351 8.558690 8.273510 8.858484 39 H 8.582894 7.287342 6.940340 7.071507 7.207833 40 H 6.806449 5.139057 4.622435 4.606705 4.783144 41 H 3.970070 3.816286 2.721735 3.860952 3.815910 42 H 5.524747 6.125767 5.433380 6.173121 6.063913 43 H 5.035318 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027639 2.501792 3.716788 1.401857 22 C 5.975479 4.404660 3.772651 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555914 10.538421 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493037 7.764080 32 H 6.734758 7.891974 7.003001 8.833030 7.088816 33 H 5.726392 7.627613 7.211637 11.268002 8.068061 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603489 2.937946 37 H 4.826444 2.740042 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776347 6.912612 42 H 7.638202 10.049924 9.628217 13.939477 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143027 5.010752 9.886220 6.130934 45 H 2.546515 3.913570 3.528527 8.130971 4.476563 46 H 2.764271 4.797622 4.187033 8.566518 5.081474 47 H 2.690366 4.481633 4.391711 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037084 7.928970 6.716752 27 C 8.706957 9.616774 9.374743 8.153601 7.066753 28 C 10.089818 11.000324 10.734774 9.492229 8.429254 29 C 10.846844 11.857047 11.718213 10.530603 9.386337 30 C 10.325542 11.435317 11.459011 10.365924 9.133221 31 C 8.970776 10.103979 10.188216 9.146911 7.882890 32 H 7.861705 8.307920 8.037752 7.274549 6.769175 33 H 9.091119 10.051065 10.100857 9.189830 8.135193 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800505 8.070181 8.399377 7.541772 6.166715 36 H 2.929317 4.249266 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683341 7.410335 6.424789 42 H 11.924520 12.923858 12.756459 11.548450 10.425887 43 H 11.052978 12.214997 12.322073 11.275176 10.009877 44 H 7.096877 8.254970 8.566858 7.787645 6.550965 45 H 5.418803 6.521239 6.821034 6.100089 4.907616 46 H 6.437410 7.422766 7.300721 6.143305 4.914376 47 H 6.772022 7.925766 8.079170 7.113918 5.803918 48 H 7.827754 8.929296 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636819 6.471282 7.242284 7.251116 33 H 3.123094 3.608465 4.018139 4.037117 3.598048 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338195 9.148774 10.518084 11.161020 10.515373 38 H 10.058905 10.640921 12.026484 12.853665 12.385892 39 H 8.153795 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129889 7.470269 8.476691 8.315515 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188117 3.927909 4.238667 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433068 4.956622 4.914223 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844006 8.692570 8.555325 5.240099 5.202170 37 H 9.137879 8.320817 9.275961 5.648730 6.813214 38 H 11.038849 9.063681 10.896947 7.035373 8.940038 39 H 9.445034 7.327765 9.457051 5.023223 8.080632 40 H 7.124018 6.406640 7.537718 2.760453 5.623169 41 H 3.368442 5.282102 4.153946 3.166231 4.518356 42 H 3.389593 8.028346 4.804112 6.929047 6.056312 43 H 2.135144 8.044039 4.123774 6.554277 4.566895 44 H 2.794774 5.150979 2.700696 3.634143 2.571259 45 H 4.099359 4.583052 3.797437 2.546995 3.019467 46 H 4.247882 7.381624 6.215931 2.660787 3.061638 47 H 4.429020 8.571899 6.826813 3.898463 2.516649 48 H 3.068105 7.874338 5.718263 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102528 7.348749 5.443077 42 H 11.085499 12.244318 13.925668 11.587163 9.496207 43 H 9.711951 11.159205 13.134139 11.549261 9.234239 44 H 6.034593 7.108921 9.064595 8.301775 6.104163 45 H 4.819506 5.519780 7.341653 6.672069 4.591736 46 H 5.809219 6.874059 8.448860 6.369915 4.033744 47 H 5.372333 6.959529 8.856125 7.532497 5.145964 48 H 6.701109 8.107867 9.919502 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492218 6.400042 6.061608 4.762852 4.396053 47 H 4.894153 6.877867 5.989446 4.917825 4.818018 48 H 3.550422 5.136695 4.551161 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153454056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2739 2592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000317 -0.000000964 -0.000000816 2 9 -0.000000033 -0.000000139 -0.000000125 3 9 0.000000908 0.000001373 0.000000549 4 8 0.000000173 0.000000278 0.000000165 5 7 -0.000000189 -0.000000275 0.000000067 6 7 -0.000000992 0.000000807 0.000001186 7 7 -0.000000530 0.000000311 0.000000658 8 7 -0.000000034 -0.000000377 -0.000000177 9 7 -0.000000192 -0.000000193 0.000000070 10 6 -0.000000883 0.000000594 0.000001012 11 6 -0.000001100 0.000001179 0.000001550 12 6 -0.000000300 -0.000000205 0.000000109 13 6 0.000000024 0.000000134 0.000000028 14 6 0.000000276 -0.000000244 -0.000000403 15 6 0.000000763 -0.000000131 -0.000000575 16 6 0.000000304 -0.000000567 -0.000000358 17 6 -0.000000076 -0.000001027 -0.000000697 18 6 0.000000040 -0.000000699 -0.000000641 19 6 -0.000000307 -0.000000283 -0.000000099 20 6 -0.000000138 -0.000000553 -0.000000364 21 6 -0.000000421 -0.000000805 -0.000000594 22 6 -0.000000452 -0.000000711 -0.000000307 23 6 -0.000000175 -0.000000353 -0.000000160 24 6 0.000000013 -0.000000063 -0.000000202 25 6 0.000000000 -0.000000152 -0.000000179 26 6 0.000000304 0.000000331 0.000000126 27 6 0.000000536 0.000000761 0.000000267 28 6 0.000000628 0.000001000 0.000000421 29 6 0.000000628 0.000000846 0.000000306 30 6 0.000000393 0.000000454 0.000000095 31 6 0.000000200 0.000000200 0.000000045 32 1 -0.000000944 0.000000770 0.000001234 33 1 -0.000000588 0.000000473 0.000000770 34 1 0.000000148 0.000000193 0.000000025 35 1 0.000000155 -0.000000436 -0.000000441 36 1 -0.000000358 -0.000001304 -0.000000824 37 1 -0.000000576 -0.000001112 -0.000000541 38 1 -0.000000632 -0.000000939 -0.000000344 39 1 0.000000232 0.000000186 0.000000029 40 1 0.000000269 0.000000007 -0.000000088 41 1 0.000000571 0.000000890 0.000000344 42 1 0.000000730 0.000001035 0.000000395 43 1 0.000000297 0.000000326 0.000000070 44 1 -0.000000457 -0.000000207 0.000000139 45 1 -0.000000508 -0.000000214 0.000000119 46 1 0.000000857 0.000000095 -0.000000482 47 1 0.000000860 -0.000000355 -0.000000847 48 1 0.000000896 0.000000064 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001550 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000073 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= 1.77D-11 DEPred=-1.16D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.47637831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.455401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973207 6.686265 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367689 9.393051 -0.053798 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115167 11.191255 5.098504 6 7 0 2.098568 10.919097 5.979711 7 7 0 2.727752 12.578489 4.577373 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758847 4.215551 11.981487 10 6 0 3.039443 11.775696 5.626271 11 6 0 1.508597 12.177255 4.271054 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056901 9.194241 4.173444 14 6 0 -1.349253 8.335512 4.372090 15 6 0 -1.352996 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182033 7.279769 8.045877 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977919 4.697875 11.268854 20 6 0 0.125392 6.445014 8.681239 21 6 0 -0.112210 6.373157 10.060943 22 6 0 0.817163 5.799530 10.912015 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.268000 5.364652 9.017973 25 6 0 1.329340 5.937598 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282524 9.740937 0.652593 29 6 0 0.310026 10.521392 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984006 11.826392 6.150788 33 1 0 0.881820 12.566889 3.480850 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964072 4.134455 36 1 0 -2.732087 7.071788 8.952310 37 1 0 -1.024511 6.785540 10.479748 38 1 0 0.627232 5.750555 11.978824 39 1 0 3.196420 4.971436 8.617809 40 1 0 1.520076 5.990569 7.108873 41 1 0 1.954794 8.699941 2.408056 42 1 0 0.430106 10.843373 -0.980662 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937601 11.088649 4.821835 45 1 0 -0.264827 10.108357 6.138165 46 1 0 -0.464705 6.500485 3.634450 47 1 0 -2.240775 6.497982 3.633343 48 1 0 -1.355300 7.415907 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431360 3.904227 5.598979 2.832831 0.000000 6 N 5.897990 5.201973 6.229323 3.087746 1.348211 7 N 7.617658 5.368579 5.632442 4.462120 2.190074 8 N 2.554129 5.259446 7.415674 2.773446 4.359411 9 N 9.344968 12.690848 13.175353 9.030894 10.150121 10 C 7.183257 5.873625 6.196082 4.046332 2.079170 11 C 6.594924 4.059612 5.214803 3.773710 1.345978 12 C 4.082268 3.014366 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435919 3.841394 15 C 3.714107 3.809502 5.599081 2.948701 5.046148 16 C 1.736434 4.219200 7.160984 2.936182 4.251362 17 C 1.713962 6.321450 9.527365 4.987027 5.904088 18 C 2.541439 6.340809 8.784344 4.085920 5.319626 19 C 8.185959 11.573505 12.272714 7.996030 9.149155 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697831 8.716323 10.843323 6.088776 7.024694 22 C 6.071532 9.943516 11.643307 6.976332 7.934508 23 C 6.761467 10.213689 11.229753 6.781304 7.979720 24 C 6.292358 9.306085 9.926478 5.622819 7.116219 25 C 4.977433 7.985138 8.984965 4.484019 6.091874 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961157 6.948731 6.857880 4.775331 3.121048 33 H 6.793463 3.460633 4.977428 4.253122 2.136264 34 H 4.123364 4.779632 5.735199 0.975462 3.193158 35 H 2.838203 2.280771 6.221134 3.353831 4.118531 36 H 2.449562 7.230838 10.606883 6.051084 6.828118 37 H 4.422073 8.723763 11.369333 6.589986 7.276423 38 H 6.770049 10.806062 12.691767 7.998580 8.785106 39 H 7.118073 9.748728 9.769045 5.809888 7.443337 40 H 4.919144 7.364794 7.974910 3.631101 5.590409 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156929 2.309378 6.129583 3.357636 2.073868 45 H 3.483350 3.833426 6.766255 2.730058 2.039104 46 H 4.209359 4.649952 5.476547 2.608508 5.161664 47 H 3.466512 4.391132 6.573765 3.933045 5.952802 48 H 4.608320 3.474442 4.879196 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149611 11.217076 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902632 0.000000 11 C 2.202393 1.319529 5.646978 11.309427 2.083590 12 C 2.426119 3.598539 3.370293 10.045092 3.464986 13 C 3.299056 4.401202 2.971501 10.015629 4.285085 14 C 4.598567 5.887866 2.477497 10.048368 5.715635 15 C 5.728482 6.915862 3.170396 10.356444 6.767155 16 C 4.683769 6.410880 1.303407 8.889194 5.954826 17 C 5.986426 8.013298 2.305159 7.757094 7.302853 18 C 5.199793 7.333548 1.377326 6.859996 6.501424 19 C 8.212910 10.341304 6.483990 1.162038 9.051965 20 C 5.586510 7.825184 2.460862 5.391117 6.800051 21 C 6.496889 8.754488 3.730214 4.829993 7.667246 22 C 7.223544 9.472715 4.874596 3.508029 8.282039 23 C 7.153954 9.352114 5.086559 2.591445 8.114441 24 C 6.333372 8.483498 4.247803 3.510765 7.293851 25 C 5.497804 7.681088 2.867049 4.833027 6.595703 26 C 4.046128 4.374283 4.428894 11.355116 4.672008 27 C 4.424973 4.466747 5.189293 11.529599 4.794658 28 C 5.516537 5.054136 6.538651 12.845463 5.653714 29 C 6.208655 5.531383 7.209827 13.931133 6.336004 30 C 5.945525 5.452614 6.688143 13.797033 6.243175 31 C 4.932884 4.895906 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311787 9.590237 1.081614 33 H 3.231099 2.147082 6.148221 12.258996 3.143907 34 H 3.201827 4.964695 1.937981 8.169619 4.325851 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853712 8.903577 3.348550 7.711435 8.154744 37 H 6.862234 9.081617 4.070837 5.633878 8.060622 38 H 8.054068 10.286610 5.833977 3.487586 9.081630 39 H 6.598448 8.626240 4.888261 3.493139 7.434507 40 H 5.089209 7.160144 2.518057 5.648465 6.162327 41 H 4.207379 4.510713 4.934046 10.724502 4.581882 42 H 7.157953 6.259517 8.283499 14.934050 7.164456 43 H 6.741332 6.134120 7.447121 14.706842 7.016195 44 H 3.253881 3.964113 4.089457 10.979833 4.115340 45 H 2.503606 4.182482 2.757608 9.222773 3.736342 46 H 5.620920 6.929864 2.987797 9.629763 6.638844 47 H 6.624318 7.908857 3.466987 10.530739 7.727013 48 H 6.082190 6.931856 4.177760 11.319917 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370265 1.552563 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479400 17 C 7.201070 4.781592 4.814263 3.912139 4.671087 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347426 8.967276 8.931532 8.917520 9.256028 20 C 7.363530 5.360686 5.283152 4.931260 5.474572 21 C 8.356876 6.405031 6.528722 6.143628 6.764496 22 C 9.233407 7.485459 7.595814 7.341334 7.878815 23 C 9.229299 7.676555 7.630753 7.540171 7.927116 24 C 8.337955 6.830261 6.598513 6.595056 6.865479 25 C 7.362430 5.630387 5.342185 5.233175 5.556332 26 C 3.298438 2.513576 1.523527 2.534455 2.996353 27 C 3.698468 3.578584 2.531648 3.620543 3.664089 28 C 4.368068 4.719046 3.806486 4.768241 4.659182 29 C 4.692154 5.078043 4.349579 5.121794 5.098813 30 C 4.377425 4.391278 3.848008 4.420007 4.640089 31 C 3.687257 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617678 7.616826 33 H 1.081244 2.861085 3.568703 4.865855 5.897364 34 H 4.335541 2.645418 1.922152 2.490588 3.086362 35 H 4.918218 2.741260 2.168083 1.093866 2.154941 36 H 8.121783 5.739938 5.873584 4.948500 5.670588 37 H 8.604366 6.557605 6.819647 6.309625 7.042768 38 H 10.074174 8.348327 8.558677 8.273506 8.858488 39 H 8.582939 7.287367 6.940357 7.071512 7.207827 40 H 6.806499 5.139089 4.622457 4.606711 4.783134 41 H 3.970083 3.816286 2.721735 3.860953 3.815911 42 H 5.524754 6.125767 5.433381 6.173122 6.063917 43 H 5.035319 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819839 4.228801 45 H 3.303252 1.091623 2.176917 2.727266 4.170430 46 H 6.043584 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734757 7.891970 7.002999 8.833038 7.088816 33 H 5.726392 7.627602 7.211633 11.268008 8.068060 34 H 2.449424 4.198627 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864453 5.069372 4.647674 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511047 8.766982 8.659814 13.627684 9.867903 44 H 3.387557 5.143018 5.010746 9.886220 6.130930 45 H 2.546513 3.913560 3.528522 8.130971 4.476559 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690368 4.481640 4.391714 9.422111 5.575195 48 H 3.434142 5.704553 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080045 9.037086 7.928980 6.716763 27 C 8.706949 9.616768 9.374746 8.153613 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718216 10.530614 9.386348 30 C 10.325533 11.435310 11.459013 10.365934 9.133231 31 C 8.970766 10.103971 10.188217 9.146920 7.882899 32 H 7.861683 8.307902 8.037758 7.274580 6.769205 33 H 9.091096 10.051047 10.100861 9.189856 8.135218 34 H 5.119820 6.011380 5.855898 4.737738 3.548395 35 H 6.800500 8.070177 8.399377 7.541775 6.166718 36 H 2.929319 4.249266 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410348 6.424802 42 H 11.924512 12.923852 12.756462 11.548461 10.425898 43 H 11.052969 12.214989 12.322074 11.275186 10.009886 44 H 7.096858 8.254954 8.566856 7.787657 6.550978 45 H 5.418782 6.521222 6.821032 6.100103 4.907631 46 H 6.437413 7.422768 7.300719 6.143298 4.914368 47 H 6.772031 7.925774 8.079171 7.113911 5.803910 48 H 7.827755 8.929297 8.928941 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636805 6.471266 7.242270 7.251106 33 H 3.123108 3.608486 4.018160 4.037134 3.598059 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338178 9.148758 10.518069 11.161004 10.515356 38 H 10.058894 10.640910 12.026474 12.853654 12.385880 39 H 8.153812 8.194053 9.479230 10.610483 10.587441 40 H 5.895929 6.129911 7.470290 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956617 4.914233 0.000000 35 H 2.824333 7.117138 4.793909 3.491830 0.000000 36 H 7.844003 8.692565 8.555311 5.240097 5.202169 37 H 9.137861 8.320777 9.275919 5.648715 6.813206 38 H 11.038836 9.063648 10.896916 7.035362 8.940033 39 H 9.445051 7.327817 9.457094 5.023241 8.080637 40 H 7.124037 6.406692 7.537765 2.760480 5.623175 41 H 3.368442 5.282087 4.153967 3.166232 4.518356 42 H 3.389593 8.028332 4.804128 6.929048 6.056313 43 H 2.135144 8.044031 4.123780 6.554277 4.566895 44 H 2.794775 5.150980 2.700690 3.634143 2.571260 45 H 4.099360 4.583055 3.797434 2.546994 3.019470 46 H 4.247887 7.381617 6.215946 2.660786 3.061638 47 H 4.429021 8.571895 6.826821 3.898463 2.516648 48 H 3.068108 7.874329 5.718275 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814386 10.102519 7.348770 5.443101 42 H 11.085498 12.244302 13.925657 11.587182 9.496226 43 H 9.711948 11.159187 13.134126 11.549278 9.234256 44 H 6.034582 7.108888 9.064571 8.301797 6.104190 45 H 4.819496 5.519744 7.341628 6.672093 4.591768 46 H 5.809221 6.874064 8.448864 6.369905 4.033730 47 H 5.372341 6.959544 8.856137 7.532485 5.145947 48 H 6.701113 8.107869 9.919504 8.081773 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762853 4.396053 47 H 4.894155 6.877869 5.989447 4.917825 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152561212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000183 -0.000001056 -0.000000697 2 9 -0.000000004 -0.000000196 -0.000000106 3 9 0.000000899 0.000001364 0.000000556 4 8 0.000000290 0.000000434 0.000000106 5 7 -0.000001121 0.000001016 0.000001308 6 7 -0.000000315 -0.000000309 0.000000050 7 7 -0.000001232 0.000001336 0.000001786 8 7 0.000000223 -0.000000357 -0.000000558 9 7 -0.000000330 -0.000000188 -0.000000024 10 6 -0.000000734 0.000000722 0.000001147 11 6 -0.000000077 -0.000000558 -0.000000231 12 6 -0.000000539 0.000000194 0.000000364 13 6 0.000000196 0.000000046 0.000000026 14 6 0.000000258 -0.000000236 -0.000000317 15 6 0.000000745 -0.000000058 -0.000000550 16 6 -0.000000257 -0.000000395 -0.000000634 17 6 -0.000000389 -0.000001034 -0.000000736 18 6 -0.000000273 -0.000000619 -0.000000204 19 6 -0.000000159 -0.000000214 -0.000000033 20 6 -0.000000128 -0.000000571 -0.000000387 21 6 -0.000000386 -0.000000860 -0.000000248 22 6 -0.000000446 -0.000000760 -0.000000346 23 6 -0.000000230 -0.000000383 -0.000000187 24 6 0.000000107 -0.000000104 -0.000000010 25 6 0.000000166 -0.000000212 -0.000000221 26 6 0.000000240 0.000000405 0.000000119 27 6 0.000000500 0.000000753 0.000000317 28 6 0.000000736 0.000000981 0.000000332 29 6 0.000000586 0.000000839 0.000000317 30 6 0.000000346 0.000000448 0.000000185 31 6 0.000000215 0.000000246 0.000000055 32 1 -0.000000960 0.000000822 0.000001304 33 1 -0.000000592 0.000000404 0.000000729 34 1 0.000000167 0.000000136 0.000000051 35 1 0.000000172 -0.000000398 -0.000000462 36 1 -0.000000345 -0.000001309 -0.000000882 37 1 -0.000000608 -0.000001140 -0.000000559 38 1 -0.000000650 -0.000000970 -0.000000409 39 1 0.000000236 0.000000235 0.000000016 40 1 0.000000318 0.000000061 -0.000000239 41 1 0.000000584 0.000000864 0.000000373 42 1 0.000000745 0.000001037 0.000000374 43 1 0.000000314 0.000000316 0.000000075 44 1 -0.000000564 -0.000000231 0.000000152 45 1 -0.000000560 -0.000000313 0.000000130 46 1 0.000000888 0.000000083 -0.000000479 47 1 0.000000890 -0.000000336 -0.000000835 48 1 0.000000893 0.000000064 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000100 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= 3.23D-11 DEPred=-2.46D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.88846526D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Quartic linear search produced a step of -0.78351. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.10675 0.00000 -0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 0.00000 2.14000 A41 2.16088 -0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 -0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 -0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 -0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 0.00000 -0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 -0.00000 0.00000 3.14345 D1 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 -0.00000 0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D4 -3.11071 0.00000 -0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00001 -0.00000 0.00001 0.00357 D9 3.10747 0.00000 0.00001 -0.00000 0.00000 3.10747 D10 -0.00505 -0.00000 -0.00002 0.00000 -0.00001 -0.00507 D11 -3.13853 -0.00000 -0.00000 0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 -0.00001 0.00000 -0.00001 -3.10461 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58240 0.00000 -0.00000 -0.00001 -0.00001 -1.58241 D15 2.55480 0.00000 -0.00000 -0.00001 -0.00001 2.55479 D16 0.51289 0.00000 -0.00000 -0.00001 -0.00001 0.51288 D17 1.51314 -0.00000 -0.00001 -0.00001 -0.00001 1.51313 D18 -0.63284 -0.00000 -0.00001 -0.00001 -0.00002 -0.63286 D19 -2.67475 -0.00000 -0.00001 -0.00001 -0.00002 -2.67476 D20 -0.00105 -0.00000 -0.00001 0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 -0.00000 0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 -0.00000 0.00000 -0.00000 -3.13582 D24 0.00405 0.00000 0.00001 -0.00000 0.00001 0.00406 D25 3.13716 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D26 -0.00724 0.00000 0.00000 -0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 -0.00000 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0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 -0.00000 0.00000 0.00000 -3.12474 D102 0.01306 -0.00000 -0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 -0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.865860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973214 6.686270 2 9 0 -2.017049 10.803559 2.800265 3 9 0 2.367683 9.393037 -0.053801 4 8 0 1.083263 8.432204 4.456984 5 7 0 1.115173 11.191253 5.098503 6 7 0 2.098567 10.919097 5.979718 7 7 0 2.727769 12.578474 4.577372 8 7 0 -0.485003 7.382059 6.489160 9 7 0 3.758853 4.215555 11.981483 10 6 0 3.039447 11.775691 5.626280 11 6 0 1.508618 12.177238 4.271042 12 6 0 -0.112513 10.433356 5.107231 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349257 8.335518 4.372093 15 6 0 -1.353006 7.109454 3.452109 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182035 7.279774 8.045881 18 6 0 -0.861747 7.036280 7.768037 19 6 0 2.977924 4.697879 11.268850 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112227 6.373119 10.060940 22 6 0 0.817147 5.799493 10.912010 23 6 0 2.015262 5.289622 10.393448 24 6 0 2.268020 5.364696 9.017977 25 6 0 1.329357 5.937640 8.174893 26 6 0 0.057228 9.651100 2.724517 27 6 0 1.174572 9.305662 1.964305 28 6 0 1.282519 9.740927 0.652590 29 6 0 0.310023 10.521383 0.047563 30 6 0 -0.809292 10.873657 0.794000 31 6 0 -0.914876 10.437469 2.104074 32 1 0 3.984006 11.826388 6.150806 33 1 0 0.881850 12.566867 3.480828 34 1 0 0.929520 8.011449 5.323503 35 1 0 -2.212381 8.964082 4.134461 36 1 0 -2.732089 7.071796 8.952314 37 1 0 -1.024545 6.785468 10.479743 38 1 0 0.627203 5.750486 11.978814 39 1 0 3.196454 4.971512 8.617815 40 1 0 1.520108 5.990642 7.108882 41 1 0 1.954788 8.699933 2.408055 42 1 0 0.430103 10.843362 -0.980666 43 1 0 -1.602562 11.481859 0.373417 44 1 0 -0.937595 11.088657 4.821831 45 1 0 -0.264827 10.108363 6.138163 46 1 0 -0.464713 6.500492 3.634446 47 1 0 -2.240784 6.497988 3.633354 48 1 0 -1.355320 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904231 5.598982 2.832828 0.000000 6 N 5.897987 5.201977 6.229337 3.087749 1.348211 7 N 7.617661 5.368587 5.632446 4.462113 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344969 12.690847 13.175346 9.030891 10.150114 10 C 7.183255 5.873632 6.196098 4.046333 2.079170 11 C 6.594930 4.059619 5.214791 3.773696 1.345978 12 C 4.082272 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809498 5.599079 2.948704 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251362 17 C 1.713962 6.321454 9.527364 4.987028 5.904091 18 C 2.541439 6.340811 8.784343 4.085920 5.319627 19 C 8.185960 11.573505 12.272707 7.996026 9.149149 20 C 3.980823 7.627110 9.487868 4.765582 6.028469 21 C 4.697830 8.716338 10.843332 6.088788 7.024721 22 C 6.071532 9.943529 11.643313 6.976341 7.934530 23 C 6.761468 10.213690 11.229748 6.781301 7.979715 24 C 6.292360 9.306073 9.926461 5.622803 7.116186 25 C 4.977435 7.985126 8.984948 4.484000 6.091839 26 C 5.256064 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340744 4.028136 4.679486 29 C 7.827604 3.615557 2.348916 4.940199 5.158390 30 C 6.911247 2.342795 3.606130 4.791650 4.725799 31 C 5.591026 1.354064 4.064782 3.681010 3.695388 32 H 7.961152 6.948738 6.857905 4.775335 3.121048 33 H 6.793473 3.460640 4.977399 4.253103 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193156 35 H 2.838203 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230841 10.606882 6.051084 6.828120 37 H 4.422071 8.723790 11.369353 6.590009 7.276475 38 H 6.770048 10.806081 12.691780 7.998596 8.785144 39 H 7.118075 9.748707 9.769016 5.809861 7.443284 40 H 4.919148 7.364770 7.974879 3.631063 5.590345 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127532 43 H 7.349193 2.553719 4.506499 5.761040 5.458661 44 H 4.156936 2.309379 6.129582 3.357636 2.073869 45 H 3.483352 3.833424 6.766256 2.730058 2.039104 46 H 4.209361 4.649945 5.476536 2.608507 5.161661 47 H 3.466506 4.391133 6.573765 3.933045 5.952802 48 H 4.608315 3.474435 4.879201 3.346279 5.255589 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409648 6.401529 0.000000 9 N 9.149601 11.217059 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902615 0.000000 11 C 2.202393 1.319529 5.646974 11.309414 2.083590 12 C 2.426118 3.598539 3.370295 10.045092 3.464986 13 C 3.299059 4.401202 2.971501 10.015627 4.285089 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728485 6.915861 3.170398 10.356446 6.767159 16 C 4.683767 6.410879 1.303407 8.889195 5.954824 17 C 5.986422 8.013298 2.305159 7.757096 7.302849 18 C 5.199789 7.333545 1.377326 6.859997 6.501419 19 C 8.212900 10.341288 6.483990 1.162038 9.051949 20 C 5.586505 7.825178 2.460863 5.391118 6.800043 21 C 6.496914 8.754515 3.730219 4.829993 7.667270 22 C 7.223564 9.472735 4.874599 3.508028 8.282058 23 C 7.153945 9.352100 5.086559 2.591445 8.114427 24 C 6.333333 8.483451 4.247800 3.510766 7.293803 25 C 5.497762 7.681041 2.867045 4.833027 6.595655 26 C 4.046136 4.374287 4.428894 11.355113 4.672017 27 C 4.424984 4.466749 5.189292 11.529594 4.794671 28 C 5.516549 5.054141 6.538650 12.845458 5.653730 29 C 6.208666 5.531392 7.209826 13.931129 6.336019 30 C 5.945534 5.452624 6.688143 13.797030 6.243187 31 C 4.932891 4.895914 5.361837 12.574544 5.462000 32 H 2.099364 2.149293 6.311782 9.590217 1.081614 33 H 3.231099 2.147082 6.148217 12.258984 3.143907 34 H 3.201828 4.964688 1.937980 8.169617 4.325850 35 H 5.080485 6.137189 3.321330 10.944400 6.141039 36 H 6.853706 8.903577 3.348550 7.711440 8.154739 37 H 6.862284 9.081672 4.070845 5.633876 8.060674 38 H 8.054105 10.286649 5.833981 3.487585 9.081669 39 H 6.598385 8.626165 4.888255 3.493140 7.434432 40 H 5.089135 7.160065 2.518048 5.648465 6.162247 41 H 4.207390 4.510711 4.934044 10.724496 4.581893 42 H 7.157964 6.259527 8.283498 14.934045 7.164472 43 H 6.741340 6.134132 7.447121 14.706840 7.016207 44 H 3.253880 3.964116 4.089461 10.979835 4.115340 45 H 2.503602 4.182481 2.757610 9.222775 3.736340 46 H 5.620923 6.929857 2.987803 9.629770 6.638845 47 H 6.624318 7.908856 3.466983 10.530735 7.727014 48 H 6.082199 6.931862 4.177763 11.319923 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564305 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965328 2.519973 1.503001 2.479399 17 C 7.201075 4.781597 4.814265 3.912139 4.671085 18 C 6.654101 4.379654 4.269154 3.668532 4.344414 19 C 10.347414 8.967276 8.931530 8.917520 9.256030 20 C 7.363527 5.360690 5.283152 4.931260 5.474573 21 C 8.356904 6.405057 6.528736 6.143633 6.764493 22 C 9.233429 7.485480 7.595825 7.341338 7.878813 23 C 9.229290 7.676556 7.630752 7.540171 7.927118 24 C 8.337914 6.830241 6.598499 6.595052 6.865486 25 C 7.362389 5.630364 5.342169 5.233171 5.556340 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620543 3.664088 28 C 4.368058 4.719047 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640085 31 C 3.687258 3.108497 2.562035 3.122626 3.617297 32 H 3.127963 4.450961 5.212206 6.617679 7.616833 33 H 1.081243 2.861085 3.568692 4.865850 5.897352 34 H 4.335531 2.645419 1.922151 2.490587 3.086363 35 H 4.918217 2.741258 2.168082 1.093866 2.154942 36 H 8.121789 5.739942 5.873585 4.948500 5.670586 37 H 8.604422 6.557651 6.819673 6.309635 7.042762 38 H 10.074214 8.348360 8.558695 8.273512 8.858483 39 H 8.582874 7.287332 6.940333 7.071505 7.207836 40 H 6.806426 5.139043 4.622425 4.606703 4.783149 41 H 3.970068 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063913 43 H 5.035323 5.072337 4.697070 5.094413 5.353369 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043570 4.214328 2.777251 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238083 2.825266 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027637 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539501 4.941203 3.761912 2.452557 2.423086 25 C 4.156200 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538420 7.375723 28 C 6.125460 8.527670 7.908387 11.874835 8.755638 29 C 6.573442 8.982843 8.551299 12.920843 9.549410 30 C 5.867106 8.209153 7.960239 12.736000 9.093681 31 C 4.524969 6.847028 6.606920 11.493037 7.764080 32 H 6.734754 7.891962 7.002992 8.833018 7.088806 33 H 5.726392 7.627611 7.211635 11.267998 8.068058 34 H 2.449423 4.198627 3.183605 7.107943 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826446 2.740038 2.728142 4.582627 2.161683 38 H 6.864457 5.069369 4.647675 2.671689 3.407079 39 H 6.181862 5.880759 4.631888 2.674064 3.406856 40 H 3.775241 4.030594 2.683482 4.593670 2.150349 41 H 4.889201 7.135491 6.279333 9.776345 6.912611 42 H 7.638203 10.049924 9.628217 13.939476 10.620298 43 H 6.511048 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143026 5.010753 9.886222 6.130936 45 H 2.546513 3.913565 3.528527 8.130973 4.476564 46 H 2.764274 4.797628 4.187038 8.566522 5.081479 47 H 2.690364 4.481633 4.391709 9.422107 5.575189 48 H 3.434141 5.704550 5.400858 10.235455 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037224 9.080055 9.037084 7.928966 6.716747 27 C 8.706960 9.616777 9.374742 8.153596 7.066748 28 C 10.089821 11.000326 10.734773 9.492224 8.429249 29 C 10.846848 11.857050 11.718212 10.530599 9.386332 30 C 10.325546 11.435321 11.459011 10.365920 9.133217 31 C 8.970780 10.103982 10.188216 9.146907 7.882885 32 H 7.861705 8.307919 8.037741 7.274527 6.769153 33 H 9.091126 10.051069 10.100853 9.189818 8.135180 34 H 5.119831 6.011388 5.855896 4.737724 3.548377 35 H 6.800506 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249264 5.271655 5.283900 4.287895 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261553 9.056712 8.683339 7.410330 6.424784 42 H 11.924523 12.923860 12.756458 11.548445 10.425883 43 H 11.052983 12.215000 12.322073 11.275173 10.009873 44 H 7.096886 8.254978 8.566860 7.787640 6.550960 45 H 5.418811 6.521246 6.821035 6.100084 4.907609 46 H 6.437413 7.422769 7.300725 6.143311 4.914382 47 H 6.772016 7.925759 8.079166 7.113917 5.803918 48 H 7.827755 8.929298 8.928946 7.816100 6.534928 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647205 5.636823 6.471288 7.242291 7.251122 33 H 3.123092 3.608460 4.018134 4.037115 3.598050 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758815 4.037041 4.994121 5.048806 4.095584 36 H 7.295105 8.311704 9.598269 10.022410 9.203770 37 H 8.338202 9.148780 10.518091 11.161027 10.515381 38 H 10.058911 10.640925 12.026489 12.853670 12.385898 39 H 8.153787 8.194026 9.479203 10.610456 10.587417 40 H 5.895899 6.129879 7.470260 8.476682 8.315507 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967090 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320651 3.653163 4.737584 5.443667 5.226034 47 H 4.006116 4.725824 5.640503 5.962569 5.409028 48 H 2.663569 3.188123 3.927914 4.238669 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504167 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956619 4.914219 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844005 8.692556 8.555321 5.240096 5.202168 37 H 9.137887 8.320827 9.275976 5.648736 6.813217 38 H 11.038855 9.063686 10.896957 7.035377 8.940040 39 H 9.445027 7.327735 9.457032 5.023216 8.080629 40 H 7.124009 6.406609 7.537697 2.760441 5.623166 41 H 3.368442 5.282105 4.153939 3.166231 4.518356 42 H 3.389593 8.028354 4.804110 6.929047 6.056314 43 H 2.135144 8.044046 4.123778 6.554276 4.566896 44 H 2.794774 5.150979 2.700698 3.634144 2.571259 45 H 4.099359 4.583051 3.797438 2.546995 3.019464 46 H 4.247878 7.381622 6.215925 2.660787 3.061638 47 H 4.429023 8.571897 6.826814 3.898460 2.516652 48 H 3.068104 7.874343 5.718264 3.755443 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308838 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298469 4.957222 4.301647 0.000000 40 H 4.759025 4.297640 4.956935 2.475004 0.000000 41 H 8.212489 8.814406 10.102532 7.348740 5.443067 42 H 11.085498 12.244325 13.925673 11.587155 9.496199 43 H 9.711950 11.159213 13.134145 11.549255 9.234231 44 H 6.034590 7.108936 9.064606 8.301766 6.104151 45 H 4.819499 5.519794 7.341664 6.672060 4.591723 46 H 5.809226 6.874061 8.448862 6.369921 4.033753 47 H 5.372334 6.959520 8.856117 7.532498 5.145968 48 H 6.701110 8.107867 9.919502 8.081785 5.695873 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563340 7.190332 6.075222 1.773787 0.000000 46 H 3.492214 6.400037 6.061603 4.762851 4.396053 47 H 4.894154 6.877870 5.989449 4.917827 4.818016 48 H 3.550429 5.136697 4.551159 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154493879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000035 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000026 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000250 -0.000000923 -0.000000782 2 9 -0.000000012 -0.000000165 -0.000000115 3 9 0.000000942 0.000001357 0.000000535 4 8 0.000000280 0.000000323 0.000000071 5 7 -0.000000711 0.000000434 0.000000309 6 7 -0.000000557 0.000000182 0.000000884 7 7 -0.000001031 0.000000731 0.000001216 8 7 0.000000014 -0.000000364 -0.000000090 9 7 -0.000000201 -0.000000217 0.000000063 10 6 -0.000000715 0.000000702 0.000000928 11 6 -0.000000526 0.000000443 0.000000816 12 6 -0.000000481 -0.000000191 0.000000242 13 6 0.000000041 0.000000244 0.000000022 14 6 0.000000264 -0.000000241 -0.000000408 15 6 0.000000803 -0.000000078 -0.000000562 16 6 0.000000218 -0.000000501 -0.000000492 17 6 -0.000000096 -0.000001121 -0.000000743 18 6 0.000000036 -0.000000686 -0.000000507 19 6 -0.000000074 -0.000000371 0.000000114 20 6 -0.000000141 -0.000000566 -0.000000408 21 6 -0.000000411 -0.000000682 -0.000000706 22 6 -0.000000591 -0.000000672 -0.000000223 23 6 -0.000000253 -0.000000326 -0.000000252 24 6 0.000000035 -0.000000045 -0.000000388 25 6 -0.000000145 -0.000000204 -0.000000132 26 6 0.000000257 0.000000339 0.000000164 27 6 0.000000599 0.000000751 0.000000222 28 6 0.000000553 0.000001049 0.000000425 29 6 0.000000645 0.000000819 0.000000318 30 6 0.000000427 0.000000433 0.000000092 31 6 0.000000137 0.000000280 0.000000035 32 1 -0.000000970 0.000000783 0.000001273 33 1 -0.000000578 0.000000419 0.000000806 34 1 0.000000141 0.000000120 0.000000133 35 1 0.000000112 -0.000000434 -0.000000457 36 1 -0.000000354 -0.000001319 -0.000000865 37 1 -0.000000549 -0.000001106 -0.000000516 38 1 -0.000000605 -0.000000945 -0.000000299 39 1 0.000000261 0.000000156 0.000000055 40 1 0.000000289 0.000000009 -0.000000108 41 1 0.000000588 0.000000873 0.000000355 42 1 0.000000726 0.000001028 0.000000415 43 1 0.000000307 0.000000314 0.000000088 44 1 -0.000000513 -0.000000212 0.000000096 45 1 -0.000000543 -0.000000230 0.000000197 46 1 0.000000871 0.000000068 -0.000000458 47 1 0.000000849 -0.000000337 -0.000000851 48 1 0.000000912 0.000000078 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000063 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= -7.28D-12 DEPred=-2.87D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.16215972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.453078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973209 6.686264 2 9 0 -2.017049 10.803553 2.800267 3 9 0 2.367694 9.393059 -0.053795 4 8 0 1.083269 8.432203 4.456985 5 7 0 1.115163 11.191258 5.098502 6 7 0 2.098572 10.919099 5.979699 7 7 0 2.727735 12.578508 4.577373 8 7 0 -0.484999 7.382050 6.489157 9 7 0 3.758841 4.215540 11.981489 10 6 0 3.039438 11.775709 5.626262 11 6 0 1.508585 12.177262 4.271052 12 6 0 -0.112516 10.433350 5.107235 13 6 0 -0.056899 9.194240 4.173445 14 6 0 -1.349249 8.335509 4.372089 15 6 0 -1.352989 7.109444 3.452105 16 6 0 -1.469533 7.890078 5.802520 17 6 0 -2.182031 7.279771 8.045878 18 6 0 -0.861744 7.036275 7.768035 19 6 0 2.977915 4.697866 11.268855 20 6 0 0.125391 6.445011 8.681239 21 6 0 -0.112201 6.373175 10.060946 22 6 0 0.817170 5.799546 10.912019 23 6 0 2.015255 5.289612 10.393451 24 6 0 2.267988 5.364626 9.017971 25 6 0 1.329329 5.937574 8.174886 26 6 0 0.057233 9.651102 2.724520 27 6 0 1.174580 9.305671 1.964309 28 6 0 1.282528 9.740941 0.652595 29 6 0 0.310029 10.521395 0.047569 30 6 0 -0.809289 10.873661 0.794005 31 6 0 -0.914873 10.437469 2.104077 32 1 0 3.984003 11.826410 6.150776 33 1 0 0.881801 12.566896 3.480853 34 1 0 0.929528 8.011447 5.323502 35 1 0 -2.212376 8.964067 4.134453 36 1 0 -2.732085 7.071791 8.952311 37 1 0 -1.024494 6.785577 10.479752 38 1 0 0.627247 5.750587 11.978829 39 1 0 3.196400 4.971392 8.617805 40 1 0 1.520058 5.990530 7.108868 41 1 0 1.954798 8.699945 2.408058 42 1 0 0.430109 10.843378 -0.980659 43 1 0 -1.602561 11.481862 0.373422 44 1 0 -0.937604 11.088644 4.821838 45 1 0 -0.264825 10.108354 6.138167 46 1 0 -0.464698 6.500483 3.634451 47 1 0 -2.240768 6.497978 3.633342 48 1 0 -1.355292 7.415903 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899454 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787497 0.000000 5 N 5.431356 3.904222 5.598975 2.832834 0.000000 6 N 5.897993 5.201968 6.229308 3.087742 1.348211 7 N 7.617654 5.368570 5.632444 4.462130 2.190074 8 N 2.554129 5.259445 7.415675 2.773448 4.359416 9 N 9.344968 12.690849 13.175357 9.030897 10.150132 10 C 7.183258 5.873618 6.196073 4.046336 2.079170 11 C 6.594917 4.059603 5.214802 3.773715 1.345978 12 C 4.082262 3.014365 5.819783 2.420189 1.442809 13 C 4.030442 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435919 3.841394 15 C 3.714110 3.809502 5.599082 2.948699 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251363 17 C 1.713963 6.321447 9.527365 4.987027 5.904087 18 C 2.541439 6.340806 8.784345 4.085920 5.319629 19 C 8.185959 11.573506 12.272718 7.996032 9.149166 20 C 3.980823 7.627107 9.487872 4.765584 6.028475 21 C 4.697831 8.716315 10.843318 6.088770 7.024685 22 C 6.071533 9.943510 11.643304 6.976328 7.934503 23 C 6.761466 10.213689 11.229756 6.781306 7.979729 24 C 6.292356 9.306090 9.926487 5.622828 7.116241 25 C 4.977432 7.985144 8.984974 4.484029 6.091897 26 C 5.256061 2.374137 3.622685 2.353699 3.021108 27 C 6.417410 3.623392 2.346040 2.642861 3.658160 28 C 7.585880 4.077848 1.340745 4.028136 4.679478 29 C 7.827601 3.615557 2.348916 4.940199 5.158380 30 C 6.911242 2.342795 3.606129 4.791650 4.725788 31 C 5.591021 1.354064 4.064782 3.681010 3.695379 32 H 7.961161 6.948724 6.857868 4.775335 3.121048 33 H 6.793452 3.460622 4.977435 4.253129 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193163 35 H 2.838202 2.280770 6.221134 3.353831 4.118530 36 H 2.449563 7.230835 10.606884 6.051083 6.828116 37 H 4.422073 8.723749 11.369323 6.589975 7.276401 38 H 6.770050 10.806052 12.691761 7.998573 8.785094 39 H 7.118072 9.748738 9.769060 5.809902 7.443371 40 H 4.919141 7.364805 7.974925 3.631121 5.590446 41 H 6.557862 4.511603 2.590677 2.242621 3.761664 42 H 8.861468 4.503951 2.591667 5.984008 6.127521 43 H 7.349187 2.553719 4.506499 5.761040 5.458649 44 H 4.156918 2.309377 6.129584 3.357636 2.073867 45 H 3.483347 3.833427 6.766254 2.730057 2.039105 46 H 4.209362 4.649953 5.476550 2.608506 5.161664 47 H 3.466517 4.391132 6.573766 3.933044 5.952802 48 H 4.608322 3.474444 4.879196 3.346268 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409660 6.401543 0.000000 9 N 9.149627 11.217101 7.629068 0.000000 10 C 1.320579 1.357134 5.698288 9.902657 0.000000 11 C 2.202392 1.319529 5.646983 11.309443 2.083590 12 C 2.426120 3.598539 3.370294 10.045095 3.464986 13 C 3.299052 4.401206 2.971502 10.015631 4.285086 14 C 4.598567 5.887867 2.477497 10.048368 5.715637 15 C 5.728479 6.915865 3.170395 10.356441 6.767156 16 C 4.683773 6.410883 1.303407 8.889194 5.954831 17 C 5.986432 8.013298 2.305159 7.757094 7.302858 18 C 5.199801 7.333555 1.377326 6.859996 6.501434 19 C 8.212925 10.341326 6.483990 1.162038 9.051989 20 C 5.586521 7.825196 2.460862 5.391117 6.800065 21 C 6.496885 8.754482 3.730212 4.829994 7.667243 22 C 7.223543 9.472714 4.874594 3.508029 8.282042 23 C 7.153968 9.352133 5.086558 2.591445 8.114462 24 C 6.333401 8.483536 4.247804 3.510766 7.293889 25 C 5.497833 7.681123 2.867051 4.833028 6.595740 26 C 4.046119 4.374283 4.428894 11.355118 4.672003 27 C 4.424960 4.466750 5.189294 11.529603 4.794652 28 C 5.516523 5.054135 6.538652 12.845467 5.653705 29 C 6.208641 5.531378 7.209828 13.931136 6.335992 30 C 5.945514 5.452606 6.688143 13.797035 6.243164 31 C 4.932876 4.895899 5.361837 12.574548 5.461982 32 H 2.099364 2.149293 6.311800 9.590268 1.081614 33 H 3.231099 2.147082 6.148224 12.259009 3.143907 34 H 3.201827 4.964706 1.937983 8.169621 4.325859 35 H 5.080488 6.137186 3.321331 10.944401 6.141040 36 H 6.853718 8.903575 3.348550 7.711434 8.154748 37 H 6.862217 9.081594 4.070834 5.633879 8.060603 38 H 8.054059 10.286599 5.833975 3.487587 9.081623 39 H 6.598488 8.626294 4.888263 3.493139 7.434561 40 H 5.089252 7.160196 2.518060 5.648466 6.162380 41 H 4.207367 4.510721 4.934048 10.724506 4.581878 42 H 7.157939 6.259511 8.283499 14.934054 7.164443 43 H 6.741322 6.134109 7.447121 14.706844 7.016183 44 H 3.253883 3.964110 4.089455 10.979834 4.115340 45 H 2.503610 4.182481 2.757609 9.222774 3.736344 46 H 5.620917 6.929871 2.987795 9.629760 6.638847 47 H 6.624317 7.908860 3.466985 10.530735 7.727015 48 H 6.082184 6.931858 4.177759 11.319914 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789205 2.543793 1.564305 0.000000 15 C 5.877249 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965324 2.519972 1.503001 2.479400 17 C 7.201067 4.781587 4.814261 3.912139 4.671089 18 C 6.654103 4.379648 4.269152 3.668531 4.344413 19 C 10.347440 8.967279 8.931534 8.917521 9.256026 20 C 7.363536 5.360685 5.283152 4.931260 5.474570 21 C 8.356867 6.405019 6.528715 6.143626 6.764497 22 C 9.233403 7.485450 7.595809 7.341332 7.878815 23 C 9.229311 7.676557 7.630754 7.540171 7.927114 24 C 8.337982 6.830272 6.598521 6.595057 6.865474 25 C 7.362456 5.630400 5.342193 5.233177 5.556327 26 C 3.298434 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719045 3.806485 4.768241 4.659183 29 C 4.692147 5.078043 4.349579 5.121794 5.098814 30 C 4.377416 4.391277 3.848008 4.420006 4.640090 31 C 3.687249 3.108496 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212201 6.617681 7.616828 33 H 1.081244 2.861084 3.568704 4.865852 5.897363 34 H 4.335547 2.645419 1.922152 2.490589 3.086360 35 H 4.918214 2.741260 2.168083 1.093867 2.154941 36 H 8.121779 5.739933 5.873582 4.948500 5.670590 37 H 8.604342 6.557583 6.819634 6.309620 7.042771 38 H 10.074161 8.348313 8.558669 8.273503 8.858490 39 H 8.582979 7.287387 6.940369 7.071514 7.207819 40 H 6.806539 5.139113 4.622473 4.606714 4.783125 41 H 3.970086 3.816285 2.721736 3.860954 3.815912 42 H 5.524747 6.125767 5.433381 6.173122 6.063918 43 H 5.035308 5.072336 4.697069 5.094412 5.353374 44 H 2.733550 1.091619 2.187423 2.819836 4.228799 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043585 4.214328 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171882 1.093110 48 H 5.861845 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594304 2.534701 1.469004 4.229085 0.000000 21 C 4.719908 3.027641 2.501791 3.716789 1.401856 22 C 5.975475 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204713 4.268578 1.429409 2.799678 24 C 5.539503 4.941196 3.761911 2.452558 2.423085 25 C 4.156202 3.761355 2.484648 3.718515 1.401197 26 C 3.860869 6.241343 5.754901 10.299058 6.765070 27 C 4.871047 7.235785 6.555914 10.538428 7.375725 28 C 6.125460 8.527670 7.908388 11.874844 8.755640 29 C 6.573442 8.982841 8.551299 12.920850 9.549411 30 C 5.867104 8.209149 7.960237 12.736005 9.093680 31 C 4.524967 6.847024 6.606917 11.493040 7.764079 32 H 6.734764 7.891977 7.003012 8.833067 7.088834 33 H 5.726389 7.627595 7.211632 11.268020 8.068063 34 H 2.449425 4.198628 3.183607 7.107947 3.791405 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214034 6.603483 2.937942 37 H 4.826436 2.740048 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880751 4.631887 2.674064 3.406856 40 H 3.775246 4.030583 2.683480 4.593671 2.150349 41 H 4.889203 7.135493 6.279336 9.776355 6.912616 42 H 7.638203 10.049922 9.628217 13.939484 10.620299 43 H 6.511046 8.766979 8.659812 13.627685 9.867903 44 H 3.387552 5.143009 5.010741 9.886220 6.130927 45 H 2.546514 3.913556 3.528520 8.130971 4.476557 46 H 2.764271 4.797626 4.187032 8.566512 5.081471 47 H 2.690368 4.481643 4.391715 9.422108 5.575194 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037205 9.080040 9.037087 7.928988 6.716771 27 C 8.706944 9.616765 9.374748 8.153621 7.066774 28 C 10.089806 11.000315 10.734779 9.492249 8.429274 29 C 10.846830 11.857037 11.718217 10.530622 9.386356 30 C 10.325526 11.435305 11.459014 10.365940 9.133238 31 C 8.970759 10.103966 10.188218 9.146927 7.882906 32 H 7.861684 8.307908 8.037784 7.274625 6.769247 33 H 9.091085 10.051040 10.100870 9.189879 8.135240 34 H 5.119815 6.011376 5.855900 4.737746 3.548405 35 H 6.800498 8.070176 8.399377 7.541776 6.166720 36 H 2.929322 4.249267 5.271649 5.283887 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056702 8.683347 7.410357 6.424812 42 H 11.924506 12.923847 12.756464 11.548469 10.425906 43 H 11.052962 12.214983 12.322074 11.275192 10.009892 44 H 7.096843 8.254943 8.566856 7.787666 6.550988 45 H 5.418768 6.521211 6.821032 6.100113 4.907643 46 H 6.437414 7.422768 7.300716 6.143292 4.914361 47 H 6.772036 7.925776 8.079168 7.113902 5.803901 48 H 7.827756 8.929297 8.928939 7.816087 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647187 5.636798 6.471255 7.242257 7.251094 33 H 3.123109 3.608492 4.018164 4.037133 3.598052 34 H 3.194383 3.608220 4.993309 5.875296 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338165 9.148747 10.518058 11.160992 10.515343 38 H 10.058886 10.640903 12.026467 12.853646 12.385871 39 H 8.153825 8.194068 9.479244 10.610496 10.587453 40 H 5.895944 6.129927 7.470306 8.476725 8.315547 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426067 46 H 3.320660 3.653175 4.737598 5.443681 5.226046 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663567 3.188117 3.927910 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504146 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956626 4.914240 0.000000 35 H 2.824332 7.117140 4.793902 3.491832 0.000000 36 H 7.844001 8.692573 8.555302 5.240097 5.202169 37 H 9.137848 8.320761 9.275893 5.648705 6.813201 38 H 11.038828 9.063643 10.896901 7.035356 8.940031 39 H 9.445062 7.327879 9.457130 5.023253 8.080641 40 H 7.124050 6.406751 7.537801 2.760500 5.623178 41 H 3.368442 5.282082 4.153976 3.166232 4.518356 42 H 3.389593 8.028317 4.804126 6.929048 6.056312 43 H 2.135144 8.044018 4.123770 6.554277 4.566894 44 H 2.794775 5.150980 2.700686 3.634143 2.571258 45 H 4.099361 4.583057 3.797432 2.546994 3.019473 46 H 4.247888 7.381621 6.215948 2.660784 3.061639 47 H 4.429022 8.571898 6.826819 3.898462 2.516648 48 H 3.068109 7.874327 5.718274 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298452 4.957222 4.301648 0.000000 40 H 4.759005 4.297639 4.956935 2.475006 0.000000 41 H 8.212491 8.814377 10.102513 7.348785 5.443119 42 H 11.085497 12.244290 13.925650 11.587195 9.496240 43 H 9.711946 11.159174 13.134117 11.549289 9.234268 44 H 6.034573 7.108863 9.064554 8.301814 6.104210 45 H 4.819491 5.519720 7.341612 6.672110 4.591791 46 H 5.809224 6.874067 8.448866 6.369896 4.033718 47 H 5.372345 6.959553 8.856143 7.532472 5.145931 48 H 6.701115 8.107871 9.919505 8.081767 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773788 0.000000 46 H 3.492225 6.400051 6.061615 4.762851 4.396053 47 H 4.894155 6.877869 5.989448 4.917822 4.818020 48 H 3.550420 5.136699 4.551167 4.417390 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152000751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000035 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000195 -0.000001065 -0.000000672 2 9 -0.000000037 -0.000000153 -0.000000122 3 9 0.000000811 0.000001395 0.000000603 4 8 0.000000139 0.000000461 0.000000192 5 7 -0.000000319 -0.000000118 0.000000951 6 7 -0.000000902 0.000000501 0.000000482 7 7 -0.000000537 0.000000689 0.000000971 8 7 0.000000225 -0.000000317 -0.000000631 9 7 -0.000000372 -0.000000129 -0.000000055 10 6 -0.000001039 0.000000600 0.000001277 11 6 -0.000000833 0.000000660 0.000000767 12 6 -0.000000317 0.000000252 0.000000243 13 6 0.000000273 -0.000000210 0.000000054 14 6 0.000000234 -0.000000257 -0.000000319 15 6 0.000000705 -0.000000110 -0.000000581 16 6 -0.000000232 -0.000000449 -0.000000520 17 6 -0.000000443 -0.000001043 -0.000000644 18 6 -0.000000291 -0.000000548 -0.000000453 19 6 -0.000000360 -0.000000151 -0.000000230 20 6 -0.000000157 -0.000000560 -0.000000349 21 6 -0.000000314 -0.000000951 0.000000012 22 6 -0.000000369 -0.000000779 -0.000000423 23 6 -0.000000162 -0.000000399 -0.000000122 24 6 0.000000149 -0.000000157 0.000000232 25 6 0.000000294 -0.000000230 -0.000000299 26 6 0.000000273 0.000000393 0.000000061 27 6 0.000000415 0.000000774 0.000000397 28 6 0.000000951 0.000000883 0.000000248 29 6 0.000000526 0.000000877 0.000000330 30 6 0.000000268 0.000000493 0.000000202 31 6 0.000000302 0.000000129 0.000000039 32 1 -0.000000925 0.000000790 0.000001256 33 1 -0.000000633 0.000000484 0.000000675 34 1 0.000000139 0.000000231 -0.000000076 35 1 0.000000211 -0.000000433 -0.000000433 36 1 -0.000000387 -0.000001286 -0.000000875 37 1 -0.000000618 -0.000001148 -0.000000571 38 1 -0.000000666 -0.000000962 -0.000000485 39 1 0.000000209 0.000000259 -0.000000012 40 1 0.000000331 0.000000048 -0.000000240 41 1 0.000000551 0.000000877 0.000000378 42 1 0.000000754 0.000001052 0.000000328 43 1 0.000000306 0.000000332 0.000000044 44 1 -0.000000514 -0.000000242 0.000000223 45 1 -0.000000490 -0.000000280 0.000000006 46 1 0.000000872 0.000000099 -0.000000476 47 1 0.000000899 -0.000000348 -0.000000857 48 1 0.000000888 0.000000046 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000080 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= -8.19D-12 DEPred=-3.45D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.96328104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Quartic linear search produced a step of -0.43236. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 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1.89670 A21 1.91951 -0.00000 -0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 -0.00000 0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 -0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 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2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A59 2.09226 0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 -0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 -0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 -0.00000 0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 -0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 -0.00000 0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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=-1.695591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367689 9.393049 -0.053798 4 8 0 1.083266 8.432204 4.456985 5 7 0 1.115168 11.191256 5.098503 6 7 0 2.098569 10.919097 5.979709 7 7 0 2.727752 12.578492 4.577374 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758847 4.215548 11.981486 10 6 0 3.039442 11.775700 5.626273 11 6 0 1.508601 12.177251 4.271049 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352997 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697874 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112212 6.373152 10.060943 22 6 0 0.817161 5.799525 10.912015 23 6 0 2.015258 5.289618 10.393449 24 6 0 2.268002 5.364656 9.017973 25 6 0 1.329341 5.937602 8.174889 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282524 9.740935 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826398 6.150793 33 1 0 0.881825 12.566883 3.480842 34 1 0 0.929524 8.011448 5.323503 35 1 0 -2.212379 8.964074 4.134457 36 1 0 -2.732088 7.071789 8.952311 37 1 0 -1.024515 6.785531 10.479748 38 1 0 0.627229 5.750545 11.978823 39 1 0 3.196423 4.971444 8.617809 40 1 0 1.520080 5.990578 7.108874 41 1 0 1.954793 8.699940 2.408057 42 1 0 0.430106 10.843371 -0.980662 43 1 0 -1.602561 11.481861 0.373419 44 1 0 -0.937600 11.088650 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464705 6.500487 3.634450 47 1 0 -2.240776 6.497983 3.633346 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904227 5.598979 2.832830 0.000000 6 N 5.897990 5.201973 6.229322 3.087744 1.348211 7 N 7.617658 5.368579 5.632446 4.462121 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359412 9 N 9.344968 12.690848 13.175352 9.030894 10.150123 10 C 7.183257 5.873626 6.196086 4.046334 2.079170 11 C 6.594925 4.059612 5.214798 3.773706 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527365 4.987028 5.904090 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272712 7.996029 9.149157 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716325 10.843324 6.088778 7.024699 22 C 6.071533 9.943518 11.643307 6.976334 7.934513 23 C 6.761467 10.213690 11.229752 6.781303 7.979721 24 C 6.292358 9.306083 9.926476 5.622817 7.116216 25 C 4.977433 7.985137 8.984963 4.484016 6.091871 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961157 6.948732 6.857887 4.775334 3.121048 33 H 6.793464 3.460632 4.977419 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051084 6.828120 37 H 4.422073 8.723767 11.369336 6.589989 7.276432 38 H 6.770049 10.806065 12.691769 7.998582 8.785113 39 H 7.118073 9.748725 9.769041 5.809884 7.443332 40 H 4.919144 7.364791 7.974905 3.631097 5.590402 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156929 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730057 2.039104 46 H 4.209360 4.649950 5.476544 2.608507 5.161663 47 H 3.466511 4.391132 6.573765 3.933045 5.952802 48 H 4.608319 3.474440 4.879197 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149613 11.217079 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902634 0.000000 11 C 2.202393 1.319529 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170396 10.356443 6.767157 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212912 10.341306 6.483990 1.162038 9.051967 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496894 8.754494 3.730215 4.829993 7.667251 22 C 7.223549 9.472720 4.874596 3.508029 8.282045 23 C 7.153956 9.352115 5.086559 2.591445 8.114443 24 C 6.333370 8.483496 4.247803 3.510766 7.293849 25 C 5.497801 7.681085 2.867049 4.833027 6.595701 26 C 4.046127 4.374285 4.428894 11.355116 4.672010 27 C 4.424972 4.466750 5.189292 11.529599 4.794661 28 C 5.516536 5.054139 6.538651 12.845462 5.653718 29 C 6.208654 5.531386 7.209827 13.931133 6.336006 30 C 5.945524 5.452616 6.688143 13.797032 6.243176 31 C 4.932884 4.895907 5.361837 12.574546 5.461992 32 H 2.099364 2.149293 6.311789 9.590240 1.081614 33 H 3.231099 2.147082 6.148221 12.258996 3.143907 34 H 3.201826 4.964697 1.937981 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944401 6.141040 36 H 6.853713 8.903578 3.348550 7.711436 8.154745 37 H 6.862243 9.081626 4.070839 5.633878 8.060630 38 H 8.054076 10.286617 5.833978 3.487586 9.081638 39 H 6.598442 8.626235 4.888260 3.493139 7.434502 40 H 5.089201 7.160138 2.518056 5.648466 6.162321 41 H 4.207378 4.510717 4.934045 10.724501 4.581885 42 H 7.157952 6.259520 8.283498 14.934050 7.164458 43 H 6.741332 6.134122 7.447121 14.706842 7.016196 44 H 3.253881 3.964113 4.089458 10.979834 4.115340 45 H 2.503606 4.182481 2.757609 9.222774 3.736342 46 H 5.620919 6.929865 2.987798 9.629764 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082190 6.931859 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347427 8.967278 8.931532 8.917521 9.256028 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356882 6.405035 6.528724 6.143629 6.764495 22 C 9.233413 7.485463 7.595815 7.341335 7.878814 23 C 9.229300 7.676556 7.630753 7.540171 7.927116 24 C 8.337951 6.830259 6.598512 6.595055 6.865479 25 C 7.362426 5.630385 5.342183 5.233175 5.556332 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664089 28 C 4.368063 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121786 5.739939 5.873585 4.948500 5.670587 37 H 8.604375 6.557612 6.819650 6.309626 7.042767 38 H 10.074182 8.348333 8.558680 8.273507 8.858487 39 H 8.582932 7.287364 6.940354 7.071511 7.207827 40 H 6.806490 5.139084 4.622453 4.606710 4.783135 41 H 3.970078 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063916 43 H 5.035317 5.072337 4.697070 5.094413 5.353372 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214328 2.777253 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606918 11.493039 7.764080 32 H 6.734758 7.891970 7.003001 8.833040 7.088819 33 H 5.726391 7.627604 7.211634 11.268009 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387557 5.143019 5.010747 9.886221 6.130931 45 H 2.546514 3.913562 3.528523 8.130972 4.476561 46 H 2.764271 4.797625 4.187033 8.566516 5.081474 47 H 2.690367 4.481638 4.391713 9.422109 5.575193 48 H 3.434142 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037086 7.928978 6.716761 27 C 8.706950 9.616769 9.374745 8.153610 7.066763 28 C 10.089812 11.000319 10.734776 9.492238 8.429263 29 C 10.846837 11.857042 11.718215 10.530612 9.386346 30 C 10.325535 11.435312 11.459013 10.365932 9.133229 31 C 8.970768 10.103973 10.188217 9.146918 7.882898 32 H 7.861689 8.307908 8.037760 7.274578 6.769203 33 H 9.091102 10.051052 10.100861 9.189852 8.135214 34 H 5.119821 6.011381 5.855898 4.737736 3.548393 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410345 6.424799 42 H 11.924513 12.923853 12.756461 11.548458 10.425896 43 H 11.052971 12.214991 12.322074 11.275184 10.009884 44 H 7.096862 8.254958 8.566857 7.787655 6.550977 45 H 5.418787 6.521226 6.821034 6.100101 4.907629 46 H 6.437413 7.422768 7.300719 6.143300 4.914370 47 H 6.772028 7.925770 8.079168 7.113910 5.803910 48 H 7.827755 8.929297 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471272 7.242275 7.251109 33 H 3.123102 3.608478 4.018151 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338181 9.148761 10.518072 11.161007 10.515360 38 H 10.058896 10.640912 12.026476 12.853656 12.385883 39 H 8.153809 8.194049 9.479226 10.610479 10.587438 40 H 5.895925 6.129907 7.470286 8.476707 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927911 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692566 8.555314 5.240097 5.202169 37 H 9.137864 8.320785 9.275928 5.648718 6.813208 38 H 11.038839 9.063656 10.896924 7.035365 8.940035 39 H 9.445047 7.327813 9.457086 5.023237 8.080636 40 H 7.124033 6.406687 7.537756 2.760475 5.623174 41 H 3.368442 5.282093 4.153959 3.166231 4.518356 42 H 3.389593 8.028336 4.804120 6.929047 6.056313 43 H 2.135144 8.044033 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247884 7.381621 6.215939 2.660786 3.061638 47 H 4.429021 8.571897 6.826817 3.898462 2.516649 48 H 3.068107 7.874334 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308856 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301648 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814388 10.102520 7.348765 5.443096 42 H 11.085498 12.244305 13.925659 11.587178 9.496222 43 H 9.711949 11.159191 13.134129 11.549275 9.234253 44 H 6.034584 7.108895 9.064576 8.301794 6.104186 45 H 4.819497 5.519752 7.341634 6.672089 4.591763 46 H 5.809222 6.874064 8.448864 6.369906 4.033733 47 H 5.372339 6.959540 8.856133 7.532485 5.145948 48 H 6.701112 8.107869 9.919504 8.081774 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400046 6.061610 4.762852 4.396053 47 H 4.894154 6.877869 5.989447 4.917824 4.818019 48 H 3.550423 5.136698 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152735722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1457 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000085 -0.000001004 -0.000000770 2 9 0.000000004 -0.000000172 -0.000000129 3 9 0.000000906 0.000001368 0.000000550 4 8 0.000000234 0.000000346 0.000000124 5 7 -0.000000592 0.000000362 0.000000536 6 7 -0.000000680 0.000000294 0.000000727 7 7 -0.000000912 0.000000771 0.000001086 8 7 0.000000114 -0.000000385 -0.000000320 9 7 -0.000000226 -0.000000209 0.000000053 10 6 -0.000000811 0.000000624 0.000001105 11 6 -0.000000630 0.000000427 0.000000789 12 6 -0.000000409 -0.000000056 0.000000216 13 6 0.000000084 0.000000118 0.000000024 14 6 0.000000279 -0.000000238 -0.000000367 15 6 0.000000756 -0.000000107 -0.000000556 16 6 -0.000000019 -0.000000478 -0.000000500 17 6 -0.000000185 -0.000001029 -0.000000744 18 6 -0.000000091 -0.000000682 -0.000000393 19 6 -0.000000342 -0.000000193 -0.000000157 20 6 -0.000000125 -0.000000553 -0.000000411 21 6 -0.000000398 -0.000000828 -0.000000445 22 6 -0.000000391 -0.000000751 -0.000000334 23 6 -0.000000164 -0.000000383 -0.000000166 24 6 0.000000031 -0.000000085 -0.000000070 25 6 0.000000084 -0.000000196 -0.000000165 26 6 0.000000285 0.000000365 0.000000115 27 6 0.000000517 0.000000756 0.000000293 28 6 0.000000670 0.000000991 0.000000381 29 6 0.000000609 0.000000844 0.000000314 30 6 0.000000370 0.000000445 0.000000149 31 6 0.000000179 0.000000232 0.000000056 32 1 -0.000000939 0.000000796 0.000001267 33 1 -0.000000563 0.000000429 0.000000788 34 1 0.000000153 0.000000162 0.000000048 35 1 0.000000166 -0.000000425 -0.000000448 36 1 -0.000000358 -0.000001305 -0.000000841 37 1 -0.000000602 -0.000001113 -0.000000546 38 1 -0.000000646 -0.000000946 -0.000000382 39 1 0.000000212 0.000000215 0.000000023 40 1 0.000000287 0.000000029 -0.000000157 41 1 0.000000578 0.000000878 0.000000359 42 1 0.000000737 0.000001035 0.000000386 43 1 0.000000309 0.000000319 0.000000072 44 1 -0.000000495 -0.000000220 0.000000146 45 1 -0.000000535 -0.000000262 0.000000135 46 1 0.000000866 0.000000089 -0.000000482 47 1 0.000000871 -0.000000343 -0.000000843 48 1 0.000000899 0.000000064 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000016 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= -8.64D-12 DEPred=-1.70D-11 R= 5.10D-01 Trust test= 5.10D-01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.04653431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 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2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11785 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.654143D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367690 9.393051 -0.053797 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115166 11.191257 5.098502 6 7 0 2.098570 10.919098 5.979706 7 7 0 2.727746 12.578498 4.577374 8 7 0 -0.485001 7.382053 6.489158 9 7 0 3.758844 4.215544 11.981486 10 6 0 3.039440 11.775704 5.626269 11 6 0 1.508595 12.177255 4.271050 12 6 0 -0.112515 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352994 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802522 17 6 0 -2.182033 7.279771 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977918 4.697870 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373159 10.060944 22 6 0 0.817164 5.799531 10.912016 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267998 5.364646 9.017972 25 6 0 1.329337 5.937593 8.174888 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652593 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984003 11.826404 6.150788 33 1 0 0.881817 12.566887 3.480846 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732087 7.071791 8.952312 37 1 0 -1.024508 6.785545 10.479750 38 1 0 0.627235 5.750558 11.978825 39 1 0 3.196416 4.971427 8.617808 40 1 0 1.520073 5.990562 7.108872 41 1 0 1.954795 8.699941 2.408057 42 1 0 0.430107 10.843372 -0.980662 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937602 11.088648 4.821836 45 1 0 -0.264825 10.108357 6.138165 46 1 0 -0.464702 6.500486 3.634451 47 1 0 -2.240773 6.497981 3.633345 48 1 0 -1.355299 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431359 3.904225 5.598978 2.832831 0.000000 6 N 5.897991 5.201971 6.229318 3.087744 1.348211 7 N 7.617656 5.368576 5.632447 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030895 10.150127 10 C 7.183257 5.873623 6.196083 4.046335 2.079170 11 C 6.594922 4.059609 5.214800 3.773709 1.345978 12 C 4.082266 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904089 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272714 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716322 10.843322 6.088776 7.024695 22 C 6.071533 9.943515 11.643306 6.976332 7.934510 23 C 6.761467 10.213689 11.229753 6.781304 7.979725 24 C 6.292357 9.306085 9.926479 5.622820 7.116225 25 C 4.977433 7.985139 8.984966 4.484020 6.091880 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681010 3.695382 32 H 7.961158 6.948729 6.857882 4.775335 3.121048 33 H 6.793460 3.460629 4.977425 4.253120 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828119 37 H 4.422073 8.723761 11.369332 6.589985 7.276423 38 H 6.770050 10.806061 12.691766 7.998579 8.785108 39 H 7.118073 9.748729 9.769047 5.809890 7.443345 40 H 4.919143 7.364795 7.974911 3.631104 5.590417 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349189 2.553719 4.506499 5.761040 5.458653 44 H 4.156925 2.309378 6.129584 3.357636 2.073868 45 H 3.483350 3.833426 6.766255 2.730057 2.039105 46 H 4.209360 4.649952 5.476546 2.608507 5.161663 47 H 3.466514 4.391132 6.573764 3.933045 5.952802 48 H 4.608320 3.474442 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149619 11.217087 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902643 0.000000 11 C 2.202393 1.319529 5.646980 11.309434 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015630 4.285087 14 C 4.598567 5.887867 2.477496 10.048368 5.715637 15 C 5.728481 6.915865 3.170395 10.356442 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986429 8.013299 2.305159 7.757095 7.302856 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212917 10.341314 6.483990 1.162038 9.051976 20 C 5.586516 7.825190 2.460862 5.391117 6.800058 21 C 6.496892 8.754491 3.730214 4.829993 7.667250 22 C 7.223549 9.472719 4.874596 3.508029 8.282045 23 C 7.153961 9.352122 5.086559 2.591445 8.114451 24 C 6.333381 8.483510 4.247804 3.510765 7.293863 25 C 5.497812 7.681099 2.867050 4.833027 6.595715 26 C 4.046124 4.374285 4.428894 11.355116 4.672008 27 C 4.424968 4.466751 5.189293 11.529600 4.794659 28 C 5.516532 5.054139 6.538651 12.845464 5.653714 29 C 6.208650 5.531384 7.209827 13.931134 6.336002 30 C 5.945521 5.452613 6.688143 13.797033 6.243172 31 C 4.932881 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311794 9.590252 1.081614 33 H 3.231099 2.147082 6.148222 12.259001 3.143907 34 H 3.201827 4.964701 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853715 8.903577 3.348550 7.711435 8.154746 37 H 6.862235 9.081616 4.070837 5.633878 8.060623 38 H 8.054072 10.286612 5.833977 3.487586 9.081635 39 H 6.598457 8.626256 4.888261 3.493139 7.434523 40 H 5.089218 7.160157 2.518057 5.648465 6.162342 41 H 4.207374 4.510719 4.934046 10.724503 4.581884 42 H 7.157948 6.259518 8.283499 14.934051 7.164454 43 H 6.741329 6.134117 7.447121 14.706843 7.016192 44 H 3.253882 3.964112 4.089457 10.979834 4.115340 45 H 2.503607 4.182481 2.757609 9.222774 3.736342 46 H 5.620918 6.929868 2.987796 9.629761 6.638847 47 H 6.624317 7.908859 3.466985 10.530736 7.727015 48 H 6.082188 6.931859 4.177760 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347432 8.967278 8.931533 8.917520 9.256026 20 C 7.363533 5.360687 5.283152 4.931260 5.474571 21 C 8.356878 6.405030 6.528721 6.143628 6.764496 22 C 9.233411 7.485459 7.595813 7.341334 7.878814 23 C 9.229305 7.676557 7.630753 7.540171 7.927114 24 C 8.337962 6.830264 6.598514 6.595056 6.865477 25 C 7.362436 5.630390 5.342186 5.233175 5.556330 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692149 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391278 3.848008 4.420006 4.640088 31 C 3.687253 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617681 7.616830 33 H 1.081243 2.861085 3.568701 4.865852 5.897360 34 H 4.335542 2.645419 1.922152 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154942 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604365 6.557603 6.819645 6.309624 7.042768 38 H 10.074176 8.348327 8.558677 8.273506 8.858488 39 H 8.582948 7.287371 6.940358 7.071511 7.207824 40 H 6.806506 5.139093 4.622459 4.606711 4.783131 41 H 3.970081 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433381 6.173122 6.063916 43 H 5.035314 5.072337 4.697070 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847026 6.606918 11.493039 7.764079 32 H 6.734761 7.891973 7.003005 8.833051 7.088825 33 H 5.726391 7.627601 7.211633 11.268013 8.068062 34 H 2.449425 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627684 9.867903 44 H 3.387555 5.143015 5.010745 9.886221 6.130930 45 H 2.546514 3.913560 3.528522 8.130972 4.476560 46 H 2.764271 4.797625 4.187032 8.566513 5.081472 47 H 2.690367 4.481640 4.391713 9.422108 5.575193 48 H 3.434141 5.704553 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080044 9.037086 7.928981 6.716764 27 C 8.706948 9.616768 9.374746 8.153613 7.066766 28 C 10.089810 11.000318 10.734777 9.492241 8.429266 29 C 10.846835 11.857040 11.718215 10.530615 9.386349 30 C 10.325532 11.435310 11.459013 10.365934 9.133232 31 C 8.970765 10.103970 10.188217 9.146921 7.882900 32 H 7.861689 8.307909 8.037770 7.274595 6.769219 33 H 9.091097 10.051049 10.100865 9.189861 8.135223 34 H 5.119819 6.011379 5.855898 4.737739 3.548397 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287885 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261543 9.056704 8.683344 7.410349 6.424803 42 H 11.924511 12.923851 12.756462 11.548461 10.425899 43 H 11.052968 12.214988 12.322074 11.275186 10.009886 44 H 7.096856 8.254954 8.566857 7.787659 6.550980 45 H 5.418781 6.521222 6.821033 6.100105 4.907634 46 H 6.437412 7.422767 7.300717 6.143296 4.914366 47 H 6.772031 7.925772 8.079168 7.113907 5.803907 48 H 7.827755 8.929296 8.928939 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471267 7.242270 7.251105 33 H 3.123104 3.608483 4.018156 4.037128 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338176 9.148757 10.518067 11.161002 10.515354 38 H 10.058893 10.640909 12.026473 12.853653 12.385879 39 H 8.153814 8.194055 9.479232 10.610484 10.587442 40 H 5.895931 6.129913 7.470292 8.476712 8.315535 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956624 4.914233 0.000000 35 H 2.824332 7.117140 4.793905 3.491831 0.000000 36 H 7.844003 8.692569 8.555310 5.240097 5.202169 37 H 9.137859 8.320778 9.275918 5.648714 6.813206 38 H 11.038835 9.063654 10.896917 7.035362 8.940034 39 H 9.445052 7.327836 9.457101 5.023242 8.080637 40 H 7.124038 6.406709 7.537771 2.760483 5.623175 41 H 3.368442 5.282091 4.153965 3.166231 4.518356 42 H 3.389593 8.028331 4.804122 6.929047 6.056312 43 H 2.135144 8.044028 4.123774 6.554277 4.566894 44 H 2.794775 5.150979 2.700690 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546994 3.019471 46 H 4.247886 7.381622 6.215942 2.660785 3.061638 47 H 4.429021 8.571898 6.826818 3.898462 2.516649 48 H 3.068108 7.874332 5.718271 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814385 10.102518 7.348771 5.443103 42 H 11.085497 12.244300 13.925656 11.587183 9.496227 43 H 9.711947 11.159186 13.134125 11.549279 9.234257 44 H 6.034580 7.108885 9.064569 8.301801 6.104193 45 H 4.819495 5.519742 7.341627 6.672096 4.591772 46 H 5.809222 6.874064 8.448863 6.369902 4.033727 47 H 5.372342 6.959544 8.856136 7.532480 5.145942 48 H 6.701113 8.107870 9.919504 8.081771 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492222 6.400048 6.061612 4.762851 4.396052 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152432246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000080 -0.000001003 -0.000000781 2 9 0.000000015 -0.000000170 -0.000000133 3 9 0.000000889 0.000001370 0.000000562 4 8 0.000000243 0.000000367 0.000000113 5 7 -0.000000589 0.000000380 0.000000337 6 7 -0.000000687 0.000000283 0.000000945 7 7 -0.000001031 0.000000625 0.000000954 8 7 0.000000156 -0.000000434 -0.000000186 9 7 -0.000000217 -0.000000205 0.000000057 10 6 -0.000000779 0.000000678 0.000001094 11 6 -0.000000555 0.000000588 0.000000866 12 6 -0.000000435 -0.000000079 0.000000200 13 6 0.000000106 0.000000070 0.000000045 14 6 0.000000288 -0.000000248 -0.000000375 15 6 0.000000744 -0.000000102 -0.000000575 16 6 -0.000000108 -0.000000411 -0.000000552 17 6 -0.000000102 -0.000001058 -0.000000743 18 6 -0.000000054 -0.000000710 -0.000000344 19 6 -0.000000043 -0.000000386 0.000000128 20 6 -0.000000131 -0.000000549 -0.000000471 21 6 -0.000000449 -0.000000806 -0.000000617 22 6 -0.000000697 -0.000000645 -0.000000225 23 6 -0.000000207 -0.000000345 -0.000000281 24 6 0.000000060 -0.000000023 -0.000000383 25 6 -0.000000061 -0.000000100 -0.000000128 26 6 0.000000263 0.000000373 0.000000105 27 6 0.000000541 0.000000752 0.000000272 28 6 0.000000685 0.000000998 0.000000349 29 6 0.000000593 0.000000840 0.000000334 30 6 0.000000387 0.000000444 0.000000138 31 6 0.000000147 0.000000247 0.000000044 32 1 -0.000000941 0.000000780 0.000001277 33 1 -0.000000541 0.000000399 0.000000824 34 1 0.000000127 0.000000162 0.000000064 35 1 0.000000172 -0.000000414 -0.000000446 36 1 -0.000000366 -0.000001297 -0.000000865 37 1 -0.000000582 -0.000001157 -0.000000524 38 1 -0.000000636 -0.000000987 -0.000000300 39 1 0.000000292 0.000000202 0.000000043 40 1 0.000000321 0.000000031 -0.000000121 41 1 0.000000577 0.000000873 0.000000368 42 1 0.000000737 0.000001034 0.000000390 43 1 0.000000315 0.000000317 0.000000073 44 1 -0.000000497 -0.000000219 0.000000161 45 1 -0.000000516 -0.000000271 0.000000144 46 1 0.000000879 0.000000086 -0.000000477 47 1 0.000000872 -0.000000346 -0.000000840 48 1 0.000000893 0.000000064 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000054 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 Trust test= 0.00D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.57755459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.522320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686267 2 9 0 -2.017048 10.803561 2.800268 3 9 0 2.367682 9.393040 -0.053802 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115173 11.191255 5.098501 6 7 0 2.098570 10.919099 5.979712 7 7 0 2.727763 12.578481 4.577367 8 7 0 -0.485001 7.382060 6.489161 9 7 0 3.758849 4.215553 11.981487 10 6 0 3.039448 11.775696 5.626272 11 6 0 1.508612 12.177243 4.271041 12 6 0 -0.112512 10.433356 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335518 4.372093 15 6 0 -1.353002 7.109453 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977922 4.697877 11.268854 20 6 0 0.125390 6.445014 8.681240 21 6 0 -0.112223 6.373130 10.060941 22 6 0 0.817150 5.799503 10.912013 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268013 5.364682 9.017977 25 6 0 1.329351 5.937626 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305664 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984008 11.826395 6.150795 33 1 0 0.881840 12.566871 3.480830 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732092 7.071783 8.952310 37 1 0 -1.024536 6.785489 10.479745 38 1 0 0.627209 5.750506 11.978818 39 1 0 3.196443 4.971488 8.617815 40 1 0 1.520098 5.990618 7.108880 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430102 10.843366 -0.980664 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937596 11.088654 4.821836 45 1 0 -0.264822 10.108362 6.138165 46 1 0 -0.464711 6.500490 3.634450 47 1 0 -2.240781 6.497988 3.633350 48 1 0 -1.355310 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431367 3.904227 5.598980 2.832829 0.000000 6 N 5.897995 5.201974 6.229331 3.087748 1.348211 7 N 7.617665 5.368580 5.632443 4.462116 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359411 9 N 9.344969 12.690848 13.175352 9.030894 10.150121 10 C 7.183263 5.873627 6.196092 4.046334 2.079170 11 C 6.594933 4.059613 5.214792 3.773699 1.345978 12 C 4.082275 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875586 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936183 4.251364 17 C 1.713962 6.321454 9.527365 4.987029 5.904097 18 C 2.541439 6.340810 8.784344 4.085921 5.319631 19 C 8.185960 11.573506 12.272712 7.996029 9.149155 20 C 3.980823 7.627110 9.487870 4.765583 6.028473 21 C 4.697830 8.716333 10.843330 6.088786 7.024717 22 C 6.071532 9.943524 11.643313 6.976340 7.934527 23 C 6.761467 10.213690 11.229752 6.781303 7.979720 24 C 6.292359 9.306077 9.926469 5.622809 7.116199 25 C 4.977434 7.985130 8.984956 4.484007 6.091853 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642862 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591026 1.354064 4.064782 3.681010 3.695385 32 H 7.961162 6.948733 6.857896 4.775336 3.121048 33 H 6.793473 3.460633 4.977404 4.253107 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221133 3.353831 4.118529 36 H 2.449561 7.230842 10.606883 6.051086 6.828128 37 H 4.422072 8.723781 11.369348 6.590003 7.276463 38 H 6.770049 10.806075 12.691779 7.998592 8.785137 39 H 7.118074 9.748714 9.769028 5.809870 7.443303 40 H 4.919146 7.364778 7.974891 3.631077 5.590368 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156936 2.309379 6.129585 3.357636 2.073869 45 H 3.483359 3.833426 6.766255 2.730056 2.039104 46 H 4.209356 4.649949 5.476541 2.608508 5.161662 47 H 3.466504 4.391132 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401532 0.000000 9 N 9.149610 11.217073 7.629068 0.000000 10 C 1.320579 1.357135 5.698277 9.902629 0.000000 11 C 2.202393 1.319529 5.646976 11.309424 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299058 4.401201 2.971501 10.015629 4.285088 14 C 4.598568 5.887865 2.477497 10.048369 5.715636 15 C 5.728485 6.915860 3.170398 10.356446 6.767158 16 C 4.683771 6.410881 1.303407 8.889195 5.954828 17 C 5.986433 8.013306 2.305159 7.757096 7.302860 18 C 5.199797 7.333552 1.377326 6.859997 6.501428 19 C 8.212909 10.341301 6.483990 1.162038 9.051963 20 C 5.586513 7.825186 2.460862 5.391118 6.800053 21 C 6.496913 8.754513 3.730217 4.829994 7.667271 22 C 7.223565 9.472736 4.874598 3.508029 8.282061 23 C 7.153954 9.352111 5.086559 2.591445 8.114440 24 C 6.333350 8.483472 4.247802 3.510766 7.293825 25 C 5.497780 7.681062 2.867047 4.833028 6.595677 26 C 4.046132 4.374283 4.428894 11.355116 4.672013 27 C 4.424979 4.466747 5.189292 11.529599 4.794666 28 C 5.516543 5.054137 6.538651 12.845463 5.653723 29 C 6.208660 5.531385 7.209827 13.931133 6.336011 30 C 5.945529 5.452616 6.688143 13.797033 6.243180 31 C 4.932887 4.895907 5.361837 12.574546 5.461995 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148218 12.258992 3.143907 34 H 3.201829 4.964692 1.937981 8.169619 4.325853 35 H 5.080486 6.137187 3.321331 10.944401 6.141040 36 H 6.853720 8.903587 3.348550 7.711439 8.154752 37 H 6.862275 9.081662 4.070842 5.633878 8.060666 38 H 8.054101 10.286645 5.833980 3.487586 9.081666 39 H 6.598408 8.626195 4.888257 3.493140 7.434462 40 H 5.089162 7.160094 2.518052 5.648466 6.162278 41 H 4.207386 4.510712 4.934045 10.724501 4.581890 42 H 7.157958 6.259519 8.283498 14.934050 7.164464 43 H 6.741335 6.134123 7.447121 14.706843 7.016199 44 H 3.253880 3.964115 4.089457 10.979833 4.115340 45 H 2.503603 4.182481 2.757608 9.222773 3.736340 46 H 5.620923 6.929860 2.987800 9.629768 6.638847 47 H 6.624319 7.908855 3.466987 10.530739 7.727015 48 H 6.082194 6.931856 4.177762 11.319921 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654105 4.379655 4.269155 3.668532 4.344413 19 C 10.347423 8.967277 8.931532 8.917521 9.256030 20 C 7.363532 5.360690 5.283153 4.931260 5.474572 21 C 8.356900 6.405050 6.528732 6.143631 6.764493 22 C 9.233428 7.485475 7.595822 7.341337 7.878813 23 C 9.229298 7.676556 7.630753 7.540171 7.927117 24 C 8.337931 6.830247 6.598504 6.595054 6.865484 25 C 7.362405 5.630372 5.342175 5.233173 5.556337 26 C 3.298430 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620542 3.664087 28 C 4.368058 4.719047 3.806486 4.768240 4.659179 29 C 4.692146 5.078044 4.349579 5.121793 5.098810 30 C 4.377420 4.391278 3.848008 4.420006 4.640086 31 C 3.687253 3.108497 2.562035 3.122626 3.617298 32 H 3.127963 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568693 4.865849 5.897352 34 H 4.335534 2.645418 1.922151 2.490587 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121795 5.739946 5.873587 4.948499 5.670583 37 H 8.604409 6.557637 6.819665 6.309631 7.042763 38 H 10.074207 8.348351 8.558691 8.273510 8.858485 39 H 8.582897 7.287343 6.940341 7.071508 7.207834 40 H 6.806452 5.139058 4.622436 4.606706 4.783144 41 H 3.970071 3.816286 2.721735 3.860952 3.815909 42 H 5.524746 6.125767 5.433381 6.173121 6.063913 43 H 5.035316 5.072337 4.697070 5.094412 5.353370 44 H 2.733557 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229086 0.000000 21 C 4.719912 3.027638 2.501791 3.716789 1.401857 22 C 5.975478 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156201 3.761359 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209153 7.960239 12.736003 9.093681 31 C 4.524968 6.847029 6.606920 11.493039 7.764080 32 H 6.734759 7.891975 7.003002 8.833035 7.088818 33 H 5.726391 7.627613 7.211637 11.268005 8.068061 34 H 2.449424 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728141 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939480 10.620299 43 H 6.511047 8.766985 8.659815 13.627684 9.867904 44 H 3.387559 5.143025 5.010750 9.886220 6.130933 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764272 4.797622 4.187033 8.566519 5.081475 47 H 2.690366 4.481632 4.391711 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080053 9.037086 7.928972 6.716754 27 C 8.706957 9.616776 9.374745 8.153603 7.066755 28 C 10.089819 11.000325 10.734776 9.492231 8.429256 29 C 10.846844 11.857048 11.718215 10.530605 9.386339 30 C 10.325542 11.435318 11.459013 10.365925 9.133223 31 C 8.970775 10.103979 10.188217 9.146912 7.882891 32 H 7.861708 8.307924 8.037756 7.274553 6.769178 33 H 9.091120 10.051066 10.100858 9.189832 8.135194 34 H 5.119829 6.011387 5.855898 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056712 8.683343 7.410338 6.424791 42 H 11.924520 12.923859 12.756461 11.548452 10.425889 43 H 11.052978 12.214997 12.322074 11.275178 10.009878 44 H 7.096875 8.254969 8.566857 7.787644 6.550964 45 H 5.418802 6.521238 6.821033 6.100088 4.907615 46 H 6.437410 7.422767 7.300722 6.143306 4.914376 47 H 6.772021 7.925765 8.079170 7.113917 5.803918 48 H 7.827754 8.929297 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242282 7.251114 33 H 3.123092 3.608464 4.018138 4.037115 3.598046 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295107 8.311706 9.598270 10.022410 9.203770 37 H 8.338195 9.148774 10.518085 11.161020 10.515373 38 H 10.058907 10.640922 12.026486 12.853666 12.385893 39 H 8.153797 8.194036 9.479214 10.610466 10.587426 40 H 5.895910 6.129891 7.470272 8.476693 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084471 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956622 4.914223 0.000000 35 H 2.824332 7.117139 4.793905 3.491829 0.000000 36 H 7.844006 8.692572 8.555325 5.240098 5.202169 37 H 9.137878 8.320821 9.275961 5.648731 6.813213 38 H 11.038849 9.063685 10.896948 7.035374 8.940038 39 H 9.445036 7.327769 9.457053 5.023225 8.080632 40 H 7.124019 6.406643 7.537720 2.760455 5.623169 41 H 3.368442 5.282101 4.153945 3.166231 4.518355 42 H 3.389593 8.028344 4.804110 6.929047 6.056312 43 H 2.135144 8.044037 4.123772 6.554277 4.566895 44 H 2.794776 5.150979 2.700698 3.634143 2.571259 45 H 4.099360 4.583051 3.797437 2.546993 3.019469 46 H 4.247883 7.381623 6.215930 2.660786 3.061638 47 H 4.429021 8.571899 6.826812 3.898462 2.516650 48 H 3.068105 7.874337 5.718262 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458999 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102530 7.348752 5.443079 42 H 11.085498 12.244318 13.925670 11.587166 9.496209 43 H 9.711951 11.159205 13.134139 11.549263 9.234240 44 H 6.034590 7.108919 9.064593 8.301775 6.104163 45 H 4.819506 5.519780 7.341653 6.672068 4.591736 46 H 5.809219 6.874059 8.448861 6.369916 4.033745 47 H 5.372332 6.959528 8.856124 7.532496 5.145964 48 H 6.701108 8.107867 9.919502 8.081780 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492218 6.400043 6.061608 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917825 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152344843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2612 2492. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000001027 -0.000000694 2 9 -0.000000063 -0.000000155 -0.000000103 3 9 0.000000960 0.000001356 0.000000508 4 8 0.000000239 0.000000250 0.000000167 5 7 -0.000000735 0.000000051 0.000000888 6 7 -0.000000650 0.000000543 0.000000452 7 7 -0.000000444 0.000000934 0.000001409 8 7 -0.000000083 -0.000000215 -0.000000683 9 7 -0.000000400 -0.000000093 -0.000000107 10 6 -0.000000896 0.000000529 0.000000988 11 6 -0.000000767 0.000000211 0.000000815 12 6 -0.000000327 -0.000000125 0.000000203 13 6 0.000000008 0.000000299 -0.000000015 14 6 0.000000273 -0.000000223 -0.000000376 15 6 0.000000796 -0.000000114 -0.000000538 16 6 0.000000465 -0.000000674 -0.000000286 17 6 -0.000000444 -0.000000963 -0.000000654 18 6 -0.000000205 -0.000000569 -0.000000710 19 6 -0.000000353 -0.000000199 -0.000000183 20 6 -0.000000169 -0.000000571 -0.000000192 21 6 -0.000000335 -0.000000897 -0.000000160 22 6 -0.000000070 -0.000000880 -0.000000481 23 6 -0.000000308 -0.000000324 -0.000000016 24 6 0.000000070 -0.000000162 0.000000269 25 6 0.000000305 -0.000000285 -0.000000340 26 6 0.000000320 0.000000318 0.000000135 27 6 0.000000468 0.000000762 0.000000346 28 6 0.000000621 0.000000990 0.000000477 29 6 0.000000653 0.000000843 0.000000243 30 6 0.000000344 0.000000458 0.000000136 31 6 0.000000292 0.000000191 0.000000097 32 1 -0.000000990 0.000000818 0.000001227 33 1 -0.000000708 0.000000543 0.000000582 34 1 0.000000203 0.000000171 0.000000035 35 1 0.000000126 -0.000000430 -0.000000454 36 1 -0.000000325 -0.000001319 -0.000000826 37 1 -0.000000606 -0.000001085 -0.000000587 38 1 -0.000000635 -0.000000923 -0.000000493 39 1 0.000000179 0.000000222 0.000000010 40 1 0.000000244 0.000000054 -0.000000221 41 1 0.000000577 0.000000895 0.000000334 42 1 0.000000736 0.000001040 0.000000372 43 1 0.000000281 0.000000336 0.000000067 44 1 -0.000000515 -0.000000182 0.000000097 45 1 -0.000000548 -0.000000213 0.000000105 46 1 0.000000843 0.000000099 -0.000000495 47 1 0.000000853 -0.000000352 -0.000000842 48 1 0.000000902 0.000000065 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000075 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.23D-11 DEPred=-9.52D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.64248829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 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0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.005469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367689 9.393049 -0.053798 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115167 11.191255 5.098504 6 7 0 2.098568 10.919095 5.979710 7 7 0 2.727752 12.578491 4.577379 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758848 4.215550 11.981485 10 6 0 3.039442 11.775698 5.626276 11 6 0 1.508602 12.177250 4.271051 12 6 0 -0.112516 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352997 7.109448 3.452106 16 6 0 -1.469536 7.890081 5.802521 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977920 4.697875 11.268852 20 6 0 0.125392 6.445014 8.681238 21 6 0 -0.112210 6.373155 10.060943 22 6 0 0.817163 5.799528 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268002 5.364655 9.017973 25 6 0 1.329341 5.937600 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984003 11.826395 6.150797 33 1 0 0.881826 12.566884 3.480845 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964073 4.134456 36 1 0 -2.732088 7.071789 8.952311 37 1 0 -1.024512 6.785536 10.479748 38 1 0 0.627232 5.750551 11.978823 39 1 0 3.196422 4.971441 8.617808 40 1 0 1.520078 5.990574 7.108872 41 1 0 1.954793 8.699940 2.408057 42 1 0 0.430106 10.843371 -0.980663 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937600 11.088651 4.821833 45 1 0 -0.264829 10.108358 6.138164 46 1 0 -0.464706 6.500486 3.634450 47 1 0 -2.240776 6.497983 3.633344 48 1 0 -1.355302 7.415908 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431359 3.904227 5.598980 2.832830 0.000000 6 N 5.897989 5.201973 6.229323 3.087743 1.348211 7 N 7.617657 5.368581 5.632449 4.462121 2.190075 8 N 2.554129 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175351 9.030893 10.150120 10 C 7.183255 5.873626 6.196088 4.046333 2.079170 11 C 6.594924 4.059613 5.214799 3.773705 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809500 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321450 9.527364 4.987027 5.904088 18 C 2.541439 6.340808 8.784343 4.085920 5.319626 19 C 8.185959 11.573505 12.272711 7.996028 9.149154 20 C 3.980823 7.627108 9.487870 4.765582 6.028469 21 C 4.697831 8.716324 10.843322 6.088776 7.024695 22 C 6.071533 9.943516 11.643306 6.976332 7.934509 23 C 6.761467 10.213689 11.229751 6.781303 7.979719 24 C 6.292358 9.306083 9.926476 5.622817 7.116216 25 C 4.977433 7.985137 8.984963 4.484017 6.091871 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961155 6.948732 6.857889 4.775334 3.121048 33 H 6.793464 3.460634 4.977421 4.253117 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828118 37 H 4.422073 8.723765 11.369334 6.589987 7.276426 38 H 6.770050 10.806063 12.691767 7.998580 8.785108 39 H 7.118073 9.748725 9.769041 5.809885 7.443333 40 H 4.919144 7.364791 7.974906 3.631098 5.590404 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127528 43 H 7.349190 2.553719 4.506500 5.761040 5.458656 44 H 4.156930 2.309377 6.129582 3.357636 2.073868 45 H 3.483349 3.833424 6.766256 2.730059 2.039104 46 H 4.209359 4.649951 5.476546 2.608508 5.161663 47 H 3.466512 4.391131 6.573764 3.933046 5.952802 48 H 4.608320 3.474441 4.879195 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202392 1.319530 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477496 10.048368 5.715636 15 C 5.728480 6.915864 3.170396 10.356443 6.767157 16 C 4.683768 6.410881 1.303407 8.889194 5.954826 17 C 5.986425 8.013297 2.305159 7.757095 7.302852 18 C 5.199792 7.333548 1.377326 6.859996 6.501423 19 C 8.212907 10.341301 6.483990 1.162038 9.051962 20 C 5.586509 7.825183 2.460863 5.391117 6.800049 21 C 6.496889 8.754488 3.730215 4.829993 7.667245 22 C 7.223544 9.472714 4.874596 3.508028 8.282038 23 C 7.153952 9.352111 5.086559 2.591445 8.114438 24 C 6.333368 8.483495 4.247803 3.510765 7.293846 25 C 5.497799 7.681085 2.867049 4.833027 6.595699 26 C 4.046127 4.374287 4.428893 11.355115 4.672011 27 C 4.424971 4.466752 5.189292 11.529597 4.794663 28 C 5.516536 5.054142 6.538650 12.845461 5.653719 29 C 6.208655 5.531390 7.209826 13.931132 6.336009 30 C 5.945525 5.452619 6.688143 13.797031 6.243178 31 C 4.932884 4.895910 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201824 4.964696 1.937981 8.169618 4.325852 35 H 5.080486 6.137189 3.321330 10.944400 6.141040 36 H 6.853711 8.903575 3.348550 7.711436 8.154742 37 H 6.862236 9.081618 4.070838 5.633877 8.060622 38 H 8.054069 10.286610 5.833978 3.487585 9.081630 39 H 6.598441 8.626236 4.888260 3.493139 7.434502 40 H 5.089202 7.160139 2.518056 5.648465 6.162322 41 H 4.207378 4.510719 4.934045 10.724500 4.581886 42 H 7.157953 6.259524 8.283498 14.934049 7.164461 43 H 6.741333 6.134125 7.447121 14.706841 7.016198 44 H 3.253882 3.964113 4.089458 10.979834 4.115340 45 H 2.503607 4.182481 2.757609 9.222774 3.736342 46 H 5.620918 6.929867 2.987797 9.629763 6.638846 47 H 6.624316 7.908859 3.466986 10.530738 7.727014 48 H 6.082188 6.931860 4.177760 11.319917 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654100 4.379650 4.269153 3.668531 4.344413 19 C 10.347423 8.967277 8.931532 8.917520 9.256028 20 C 7.363529 5.360687 5.283151 4.931260 5.474571 21 C 8.356877 6.405033 6.528723 6.143629 6.764496 22 C 9.233408 7.485461 7.595814 7.341335 7.878815 23 C 9.229297 7.676555 7.630752 7.540171 7.927116 24 C 8.337950 6.830260 6.598512 6.595055 6.865479 25 C 7.362425 5.630386 5.342183 5.233175 5.556332 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692152 5.078043 4.349579 5.121794 5.098812 30 C 4.377424 4.391277 3.848007 4.420006 4.640088 31 C 3.687256 3.108496 2.562034 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568700 4.865853 5.897360 34 H 4.335538 2.645419 1.922152 2.490588 3.086362 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121784 5.739938 5.873584 4.948500 5.670588 37 H 8.604369 6.557609 6.819648 6.309626 7.042768 38 H 10.074176 8.348330 8.558678 8.273506 8.858488 39 H 8.582932 7.287365 6.940355 7.071511 7.207827 40 H 6.806491 5.139086 4.622454 4.606710 4.783134 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524752 6.125767 5.433380 6.173121 6.063915 43 H 5.035319 5.072336 4.697069 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538423 7.375723 28 C 6.125460 8.527670 7.908387 11.874838 8.755639 29 C 6.573442 8.982842 8.551298 12.920845 9.549410 30 C 5.867105 8.209151 7.960237 12.736002 9.093680 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734757 7.891967 7.002998 8.833034 7.088814 33 H 5.726392 7.627603 7.211633 11.268006 8.068059 34 H 2.449424 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049923 9.628216 13.939479 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387558 5.143020 5.010748 9.886221 6.130932 45 H 2.546513 3.913561 3.528523 8.130972 4.476560 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481639 4.391714 9.422110 5.575194 48 H 3.434141 5.704553 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037085 7.928979 6.716761 27 C 8.706949 9.616768 9.374744 8.153610 7.066763 28 C 10.089811 11.000318 10.734775 9.492238 8.429263 29 C 10.846836 11.857041 11.718214 10.530612 9.386346 30 C 10.325533 11.435310 11.459012 10.365932 9.133230 31 C 8.970767 10.103971 10.188216 9.146918 7.882898 32 H 7.861682 8.307900 8.037755 7.274576 6.769201 33 H 9.091098 10.051048 10.100859 9.189851 8.135214 34 H 5.119820 6.011380 5.855897 4.737737 3.548393 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261543 9.056704 8.683342 7.410345 6.424800 42 H 11.924512 12.923851 12.756460 11.548458 10.425896 43 H 11.052970 12.214989 12.322073 11.275184 10.009884 44 H 7.096861 8.254957 8.566858 7.787657 6.550978 45 H 5.418785 6.521225 6.821034 6.100103 4.907631 46 H 6.437412 7.422767 7.300718 6.143299 4.914368 47 H 6.772030 7.925772 8.079170 7.113911 5.803910 48 H 7.827755 8.929297 8.928941 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242277 7.251111 33 H 3.123103 3.608479 4.018153 4.037129 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311704 9.598269 10.022409 9.203769 37 H 8.338179 9.148759 10.518070 11.161005 10.515358 38 H 10.058894 10.640910 12.026474 12.853654 12.385881 39 H 8.153810 8.194050 9.479227 10.610479 10.587438 40 H 5.895926 6.129908 7.470287 8.476707 8.315531 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443676 5.226043 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956620 4.914230 0.000000 35 H 2.824333 7.117139 4.793908 3.491831 0.000000 36 H 7.844003 8.692562 8.555313 5.240097 5.202169 37 H 9.137862 8.320776 9.275924 5.648716 6.813207 38 H 11.038837 9.063647 10.896919 7.035363 8.940034 39 H 9.445048 7.327812 9.457087 5.023238 8.080637 40 H 7.124034 6.406688 7.537758 2.760477 5.623174 41 H 3.368442 5.282094 4.153960 3.166231 4.518356 42 H 3.389593 8.028339 4.804123 6.929047 6.056312 43 H 2.135144 8.044035 4.123779 6.554277 4.566895 44 H 2.794773 5.150980 2.700691 3.634144 2.571260 45 H 4.099359 4.583054 3.797435 2.546995 3.019468 46 H 4.247886 7.381621 6.215941 2.660786 3.061638 47 H 4.429021 8.571897 6.826819 3.898463 2.516648 48 H 3.068107 7.874333 5.718272 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814387 10.102519 7.348766 5.443097 42 H 11.085498 12.244303 13.925657 11.587178 9.496223 43 H 9.711948 11.159189 13.134127 11.549275 9.234253 44 H 6.034584 7.108893 9.064575 8.301796 6.104188 45 H 4.819496 5.519748 7.341632 6.672092 4.591766 46 H 5.809222 6.874063 8.448863 6.369905 4.033731 47 H 5.372341 6.959542 8.856135 7.532485 5.145948 48 H 6.701113 8.107870 9.919504 8.081773 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492222 6.400047 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917825 4.818018 48 H 3.550421 5.136697 4.551164 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153609532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3161 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000095 -0.000000993 -0.000000800 2 9 -0.000000030 -0.000000148 -0.000000130 3 9 0.000000855 0.000001380 0.000000586 4 8 0.000000188 0.000000400 0.000000138 5 7 -0.000000372 0.000000213 0.000000416 6 7 -0.000000780 0.000000289 0.000000932 7 7 -0.000000952 0.000000499 0.000000947 8 7 0.000000141 -0.000000441 -0.000000133 9 7 -0.000000132 -0.000000262 0.000000140 10 6 -0.000000870 0.000000746 0.000001062 11 6 -0.000000688 0.000000791 0.000000848 12 6 -0.000000402 0.000000041 0.000000234 13 6 0.000000189 -0.000000071 0.000000068 14 6 0.000000242 -0.000000267 -0.000000368 15 6 0.000000731 -0.000000092 -0.000000580 16 6 -0.000000095 -0.000000399 -0.000000546 17 6 -0.000000075 -0.000001069 -0.000000713 18 6 -0.000000036 -0.000000705 -0.000000382 19 6 -0.000000420 -0.000000149 -0.000000231 20 6 -0.000000114 -0.000000567 -0.000000434 21 6 -0.000000446 -0.000000790 -0.000000545 22 6 -0.000000562 -0.000000698 -0.000000293 23 6 -0.000000017 -0.000000455 -0.000000160 24 6 0.000000032 -0.000000038 -0.000000198 25 6 -0.000000008 -0.000000146 -0.000000143 26 6 0.000000260 0.000000411 0.000000120 27 6 0.000000545 0.000000751 0.000000265 28 6 0.000000745 0.000000976 0.000000298 29 6 0.000000559 0.000000859 0.000000362 30 6 0.000000373 0.000000454 0.000000145 31 6 0.000000200 0.000000223 -0.000000035 32 1 -0.000000953 0.000000763 0.000001272 33 1 -0.000000538 0.000000393 0.000000820 34 1 0.000000128 0.000000184 0.000000009 35 1 0.000000179 -0.000000421 -0.000000445 36 1 -0.000000361 -0.000001303 -0.000000870 37 1 -0.000000591 -0.000001155 -0.000000543 38 1 -0.000000673 -0.000000968 -0.000000328 39 1 0.000000242 0.000000228 0.000000014 40 1 0.000000312 0.000000033 -0.000000107 41 1 0.000000577 0.000000866 0.000000373 42 1 0.000000739 0.000001032 0.000000391 43 1 0.000000322 0.000000312 0.000000075 44 1 -0.000000489 -0.000000246 0.000000181 45 1 -0.000000524 -0.000000267 0.000000136 46 1 0.000000885 0.000000087 -0.000000471 47 1 0.000000887 -0.000000340 -0.000000843 48 1 0.000000889 0.000000060 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000048 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.09D-11 DEPred=-8.01D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.21612513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 -0.00001 -0.00001 -1.58241 D15 2.55480 -0.00000 0.00000 -0.00001 -0.00001 2.55479 D16 0.51289 -0.00000 0.00000 -0.00001 -0.00001 0.51288 D17 1.51314 -0.00000 0.00000 -0.00001 -0.00001 1.51313 D18 -0.63284 0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 -0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 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-0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.186114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973207 6.686267 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115173 11.191255 5.098501 6 7 0 2.098571 10.919098 5.979712 7 7 0 2.727763 12.578481 4.577367 8 7 0 -0.485002 7.382060 6.489161 9 7 0 3.758849 4.215553 11.981486 10 6 0 3.039448 11.775695 5.626272 11 6 0 1.508611 12.177244 4.271042 12 6 0 -0.112512 10.433356 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353002 7.109453 3.452109 16 6 0 -1.469537 7.890086 5.802524 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768037 19 6 0 2.977921 4.697878 11.268853 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112223 6.373130 10.060941 22 6 0 0.817151 5.799503 10.912012 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268014 5.364682 9.017977 25 6 0 1.329352 5.937626 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984009 11.826393 6.150793 33 1 0 0.881838 12.566873 3.480832 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732091 7.071783 8.952310 37 1 0 -1.024536 6.785489 10.479745 38 1 0 0.627210 5.750506 11.978818 39 1 0 3.196444 4.971489 8.617815 40 1 0 1.520098 5.990619 7.108880 41 1 0 1.954789 8.699935 2.408055 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937596 11.088654 4.821836 45 1 0 -0.264822 10.108362 6.138165 46 1 0 -0.464711 6.500490 3.634450 47 1 0 -2.240781 6.497988 3.633350 48 1 0 -1.355310 7.415912 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904228 5.598980 2.832829 0.000000 6 N 5.897995 5.201974 6.229330 3.087747 1.348211 7 N 7.617666 5.368581 5.632443 4.462116 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150120 10 C 7.183263 5.873627 6.196091 4.046333 2.079170 11 C 6.594933 4.059613 5.214793 3.773700 1.345978 12 C 4.082275 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251364 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340811 8.784344 4.085921 5.319631 19 C 8.185959 11.573506 12.272711 7.996028 9.149154 20 C 3.980823 7.627111 9.487870 4.765583 6.028473 21 C 4.697830 8.716333 10.843330 6.088785 7.024716 22 C 6.071532 9.943525 11.643312 6.976340 7.934527 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292359 9.306078 9.926468 5.622809 7.116199 25 C 4.977434 7.985131 8.984955 4.484007 6.091853 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725795 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961162 6.948733 6.857894 4.775334 3.121048 33 H 6.793473 3.460633 4.977407 4.253108 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723782 11.369347 6.590003 7.276463 38 H 6.770048 10.806076 12.691778 7.998592 8.785137 39 H 7.118074 9.748714 9.769027 5.809870 7.443303 40 H 4.919146 7.364779 7.974890 3.631076 5.590367 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156936 2.309380 6.129585 3.357636 2.073869 45 H 3.483359 3.833427 6.766255 2.730057 2.039104 46 H 4.209356 4.649950 5.476541 2.608508 5.161662 47 H 3.466504 4.391132 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401532 0.000000 9 N 9.149609 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902628 0.000000 11 C 2.202393 1.319529 5.646976 11.309423 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464986 13 C 3.299058 4.401201 2.971501 10.015628 4.285087 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915860 3.170398 10.356445 6.767157 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986432 8.013306 2.305159 7.757095 7.302860 18 C 5.199797 7.333552 1.377326 6.859996 6.501427 19 C 8.212908 10.341300 6.483990 1.162038 9.051962 20 C 5.586513 7.825186 2.460862 5.391117 6.800053 21 C 6.496912 8.754513 3.730217 4.829993 7.667270 22 C 7.223564 9.472735 4.874598 3.508028 8.282061 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333349 8.483472 4.247802 3.510765 7.293824 25 C 5.497780 7.681061 2.867047 4.833027 6.595676 26 C 4.046131 4.374283 4.428894 11.355115 4.672012 27 C 4.424978 4.466746 5.189292 11.529598 4.794665 28 C 5.516542 5.054137 6.538651 12.845461 5.653722 29 C 6.208659 5.531385 7.209826 13.931132 6.336010 30 C 5.945528 5.452616 6.688143 13.797032 6.243179 31 C 4.932887 4.895907 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311786 9.590233 1.081614 33 H 3.231099 2.147082 6.148218 12.258991 3.143907 34 H 3.201829 4.964692 1.937980 8.169618 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853719 8.903587 3.348550 7.711438 8.154752 37 H 6.862275 9.081661 4.070842 5.633877 8.060665 38 H 8.054100 10.286645 5.833980 3.487585 9.081666 39 H 6.598407 8.626194 4.888257 3.493140 7.434461 40 H 5.089161 7.160094 2.518052 5.648465 6.162277 41 H 4.207385 4.510712 4.934044 10.724500 4.581888 42 H 7.157958 6.259519 8.283498 14.934049 7.164463 43 H 6.741335 6.134123 7.447121 14.706842 7.016199 44 H 3.253880 3.964115 4.089457 10.979833 4.115340 45 H 2.503603 4.182481 2.757608 9.222773 3.736340 46 H 5.620922 6.929860 2.987800 9.629767 6.638846 47 H 6.624319 7.908855 3.466987 10.530738 7.727014 48 H 6.082193 6.931856 4.177762 11.319920 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781599 4.814266 3.912139 4.671083 18 C 6.654105 4.379654 4.269155 3.668532 4.344412 19 C 10.347422 8.967276 8.931532 8.917520 9.256029 20 C 7.363532 5.360689 5.283153 4.931260 5.474572 21 C 8.356900 6.405050 6.528732 6.143631 6.764493 22 C 9.233427 7.485474 7.595822 7.341337 7.878813 23 C 9.229297 7.676556 7.630753 7.540171 7.927117 24 C 8.337931 6.830247 6.598504 6.595054 6.865484 25 C 7.362405 5.630372 5.342175 5.233173 5.556337 26 C 3.298430 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719047 3.806486 4.768241 4.659179 29 C 4.692147 5.078044 4.349579 5.121794 5.098810 30 C 4.377421 4.391278 3.848008 4.420006 4.640086 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568694 4.865850 5.897353 34 H 4.335535 2.645418 1.922151 2.490587 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121795 5.739946 5.873587 4.948500 5.670583 37 H 8.604409 6.557637 6.819665 6.309631 7.042763 38 H 10.074207 8.348351 8.558690 8.273510 8.858484 39 H 8.582897 7.287343 6.940341 7.071508 7.207834 40 H 6.806452 5.139058 4.622436 4.606706 4.783144 41 H 3.970072 3.816286 2.721735 3.860952 3.815909 42 H 5.524748 6.125768 5.433381 6.173121 6.063914 43 H 5.035317 5.072337 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501791 3.716788 1.401857 22 C 5.975478 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484648 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549411 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764081 32 H 6.734758 7.891975 7.003002 8.833033 7.088817 33 H 5.726392 7.627612 7.211637 11.268005 8.068061 34 H 2.449424 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740041 2.728141 4.582627 2.161683 38 H 6.864456 5.069370 4.647674 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766985 8.659815 13.627683 9.867905 44 H 3.387559 5.143025 5.010750 9.886220 6.130933 45 H 2.546515 3.913570 3.528527 8.130971 4.476562 46 H 2.764271 4.797621 4.187033 8.566518 5.081474 47 H 2.690366 4.481633 4.391711 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037085 7.928971 6.716753 27 C 8.706957 9.616775 9.374744 8.153602 7.066755 28 C 10.089819 11.000325 10.734775 9.492230 8.429255 29 C 10.846844 11.857048 11.718214 10.530605 9.386338 30 C 10.325542 11.435318 11.459013 10.365925 9.133223 31 C 8.970776 10.103979 10.188217 9.146912 7.882891 32 H 7.861708 8.307924 8.037755 7.274551 6.769177 33 H 9.091119 10.051066 10.100858 9.189833 8.135194 34 H 5.119829 6.011387 5.855898 4.737729 3.548384 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410337 6.424791 42 H 11.924520 12.923858 12.756461 11.548451 10.425889 43 H 11.052979 12.214997 12.322074 11.275178 10.009878 44 H 7.096875 8.254969 8.566857 7.787644 6.550965 45 H 5.418802 6.521238 6.821033 6.100088 4.907615 46 H 6.437410 7.422766 7.300721 6.143306 4.914376 47 H 6.772021 7.925765 8.079170 7.113918 5.803918 48 H 7.827754 8.929296 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647199 5.636815 6.471278 7.242280 7.251113 33 H 3.123094 3.608467 4.018141 4.037118 3.598048 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338195 9.148774 10.518084 11.161020 10.515373 38 H 10.058906 10.640922 12.026485 12.853666 12.385893 39 H 8.153796 8.194036 9.479213 10.610466 10.587425 40 H 5.895909 6.129890 7.470271 8.476692 8.315517 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320655 3.653168 4.737589 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433068 4.956621 4.914224 0.000000 35 H 2.824333 7.117139 4.793906 3.491829 0.000000 36 H 7.844006 8.692572 8.555324 5.240098 5.202169 37 H 9.137879 8.320821 9.275961 5.648730 6.813213 38 H 11.038850 9.063685 10.896948 7.035374 8.940038 39 H 9.445036 7.327767 9.457054 5.023225 8.080632 40 H 7.124019 6.406641 7.537721 2.760454 5.623169 41 H 3.368442 5.282098 4.153948 3.166231 4.518355 42 H 3.389593 8.028342 4.804112 6.929047 6.056313 43 H 2.135144 8.044037 4.123774 6.554277 4.566896 44 H 2.794776 5.150979 2.700697 3.634143 2.571259 45 H 4.099360 4.583051 3.797437 2.546993 3.019469 46 H 4.247883 7.381621 6.215931 2.660786 3.061638 47 H 4.429021 8.571898 6.826813 3.898462 2.516649 48 H 3.068105 7.874336 5.718263 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308846 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298464 4.957222 4.301648 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814400 10.102529 7.348751 5.443079 42 H 11.085499 12.244318 13.925669 11.587165 9.496208 43 H 9.711951 11.159205 13.134139 11.549263 9.234240 44 H 6.034591 7.108919 9.064593 8.301775 6.104163 45 H 4.819506 5.519779 7.341652 6.672068 4.591736 46 H 5.809219 6.874059 8.448860 6.369915 4.033745 47 H 5.372333 6.959528 8.856124 7.532497 5.145964 48 H 6.701108 8.107867 9.919502 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514997 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917825 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152721824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3321 1963. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000081 -0.000001028 -0.000000729 2 9 -0.000000008 -0.000000179 -0.000000097 3 9 0.000000962 0.000001355 0.000000510 4 8 0.000000252 0.000000271 0.000000156 5 7 -0.000000769 0.000000350 0.000000776 6 7 -0.000000630 0.000000378 0.000000452 7 7 -0.000000741 0.000001006 0.000001339 8 7 0.000000021 -0.000000279 -0.000000600 9 7 -0.000000384 -0.000000109 -0.000000095 10 6 -0.000000742 0.000000529 0.000001095 11 6 -0.000000688 0.000000077 0.000000704 12 6 -0.000000394 -0.000000110 0.000000200 13 6 -0.000000001 0.000000274 -0.000000021 14 6 0.000000293 -0.000000199 -0.000000359 15 6 0.000000774 -0.000000107 -0.000000545 16 6 0.000000211 -0.000000577 -0.000000441 17 6 -0.000000394 -0.000000973 -0.000000716 18 6 -0.000000192 -0.000000638 -0.000000469 19 6 -0.000000028 -0.000000383 0.000000126 20 6 -0.000000158 -0.000000554 -0.000000309 21 6 -0.000000405 -0.000000857 -0.000000296 22 6 -0.000000325 -0.000000774 -0.000000365 23 6 -0.000000361 -0.000000289 -0.000000166 24 6 0.000000067 -0.000000118 -0.000000036 25 6 0.000000205 -0.000000231 -0.000000285 26 6 0.000000286 0.000000330 0.000000111 27 6 0.000000482 0.000000768 0.000000319 28 6 0.000000599 0.000001005 0.000000482 29 6 0.000000658 0.000000834 0.000000252 30 6 0.000000367 0.000000446 0.000000136 31 6 0.000000235 0.000000201 0.000000134 32 1 -0.000000936 0.000000826 0.000001261 33 1 -0.000000620 0.000000482 0.000000699 34 1 0.000000197 0.000000161 0.000000061 35 1 0.000000151 -0.000000424 -0.000000454 36 1 -0.000000323 -0.000001313 -0.000000830 37 1 -0.000000595 -0.000001082 -0.000000563 38 1 -0.000000618 -0.000000930 -0.000000406 39 1 0.000000226 0.000000186 0.000000022 40 1 0.000000255 0.000000036 -0.000000219 41 1 0.000000579 0.000000895 0.000000336 42 1 0.000000736 0.000001040 0.000000378 43 1 0.000000286 0.000000332 0.000000071 44 1 -0.000000518 -0.000000193 0.000000092 45 1 -0.000000551 -0.000000240 0.000000124 46 1 0.000000857 0.000000089 -0.000000492 47 1 0.000000860 -0.000000352 -0.000000842 48 1 0.000000902 0.000000066 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001355 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000054 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= 1.32D-11 DEPred=-7.19D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.89559890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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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 0.000019 0.000004 NO Predicted change in Energy=-1.184450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686265 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367690 9.393052 -0.053797 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115166 11.191256 5.098504 6 7 0 2.098569 10.919095 5.979708 7 7 0 2.727747 12.578497 4.577379 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758847 4.215547 11.981485 10 6 0 3.039440 11.775701 5.626274 11 6 0 1.508598 12.177253 4.271052 12 6 0 -0.112516 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372089 15 6 0 -1.352995 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977919 4.697873 11.268852 20 6 0 0.125391 6.445013 8.681238 21 6 0 -0.112207 6.373161 10.060944 22 6 0 0.817166 5.799534 10.912015 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.267998 5.364646 9.017972 25 6 0 1.329337 5.937592 8.174887 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174577 9.305668 1.964307 28 6 0 1.282525 9.740937 0.652593 29 6 0 0.310026 10.521391 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826400 6.150794 33 1 0 0.881820 12.566887 3.480847 34 1 0 0.929525 8.011448 5.323503 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732087 7.071791 8.952311 37 1 0 -1.024506 6.785548 10.479750 38 1 0 0.627237 5.750562 11.978824 39 1 0 3.196415 4.971427 8.617807 40 1 0 1.520071 5.990561 7.108870 41 1 0 1.954795 8.699942 2.408057 42 1 0 0.430107 10.843372 -0.980662 43 1 0 -1.602562 11.481860 0.373420 44 1 0 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6.321449 9.527365 4.987027 5.904087 18 C 2.541438 6.340807 8.784344 4.085920 5.319626 19 C 8.185959 11.573504 12.272712 7.996029 9.149156 20 C 3.980823 7.627107 9.487870 4.765582 6.028470 21 C 4.697831 8.716321 10.843321 6.088775 7.024691 22 C 6.071533 9.943514 11.643305 6.976331 7.934506 23 C 6.761467 10.213688 11.229752 6.781303 7.979721 24 C 6.292358 9.306084 9.926479 5.622820 7.116223 25 C 4.977433 7.985138 8.984966 4.484020 6.091878 26 C 5.256062 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911243 2.342795 3.606130 4.791650 4.725794 31 C 5.591022 1.354064 4.064782 3.681009 3.695383 32 H 7.961155 6.948731 6.857886 4.775335 3.121048 33 H 6.793461 3.460632 4.977424 4.253120 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828117 37 H 4.422073 8.723760 11.369331 6.589984 7.276418 38 H 6.770050 10.806059 12.691765 7.998578 8.785103 39 H 7.118073 9.748728 9.769046 5.809890 7.443343 40 H 4.919143 7.364795 7.974911 3.631104 5.590416 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349189 2.553719 4.506500 5.761040 5.458655 44 H 4.156927 2.309376 6.129582 3.357636 2.073868 45 H 3.483348 3.833424 6.766255 2.730059 2.039105 46 H 4.209360 4.649952 5.476547 2.608508 5.161664 47 H 3.466514 4.391131 6.573764 3.933045 5.952802 48 H 4.608321 3.474442 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149612 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902635 0.000000 11 C 2.202392 1.319530 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299053 4.401206 2.971501 10.015629 4.285087 14 C 4.598566 5.887868 2.477496 10.048368 5.715636 15 C 5.728480 6.915866 3.170395 10.356442 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986426 8.013296 2.305160 7.757095 7.302852 18 C 5.199793 7.333549 1.377326 6.859996 6.501425 19 C 8.212911 10.341307 6.483990 1.162038 9.051968 20 C 5.586511 7.825186 2.460863 5.391117 6.800053 21 C 6.496886 8.754485 3.730215 4.829993 7.667243 22 C 7.223542 9.472712 4.874596 3.508029 8.282037 23 C 7.153955 9.352116 5.086559 2.591445 8.114443 24 C 6.333376 8.483505 4.247804 3.510765 7.293857 25 C 5.497808 7.681095 2.867050 4.833027 6.595710 26 C 4.046125 4.374288 4.428893 11.355115 4.672010 27 C 4.424968 4.466754 5.189292 11.529598 4.794661 28 C 5.516533 5.054143 6.538651 12.845462 5.653717 29 C 6.208651 5.531389 7.209826 13.931132 6.336006 30 C 5.945522 5.452618 6.688142 13.797032 6.243176 31 C 4.932882 4.895909 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311790 9.590241 1.081614 33 H 3.231098 2.147082 6.148221 12.258997 3.143907 34 H 3.201824 4.964699 1.937982 8.169618 4.325853 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853711 8.903574 3.348550 7.711436 8.154742 37 H 6.862229 9.081610 4.070837 5.633878 8.060615 38 H 8.054064 10.286604 5.833977 3.487586 9.081625 39 H 6.598453 8.626251 4.888261 3.493139 7.434518 40 H 5.089215 7.160155 2.518057 5.648466 6.162338 41 H 4.207374 4.510721 4.934046 10.724501 4.581885 42 H 7.157949 6.259523 8.283498 14.934049 7.164458 43 H 6.741330 6.134122 7.447120 14.706842 7.016195 44 H 3.253882 3.964112 4.089458 10.979835 4.115340 45 H 2.503608 4.182481 2.757609 9.222775 3.736343 46 H 5.620917 6.929869 2.987796 9.629762 6.638847 47 H 6.624316 7.908860 3.466986 10.530737 7.727014 48 H 6.082187 6.931861 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877248 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519972 1.503001 2.479399 17 C 7.201069 4.781591 4.814263 3.912139 4.671087 18 C 6.654100 4.379650 4.269153 3.668531 4.344413 19 C 10.347426 8.967277 8.931532 8.917520 9.256027 20 C 7.363530 5.360687 5.283151 4.931260 5.474571 21 C 8.356873 6.405029 6.528721 6.143628 6.764496 22 C 9.233405 7.485458 7.595812 7.341334 7.878815 23 C 9.229300 7.676556 7.630752 7.540171 7.927115 24 C 8.337958 6.830264 6.598514 6.595056 6.865477 25 C 7.362433 5.630390 5.342186 5.233175 5.556330 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698465 3.578583 2.531648 3.620543 3.664089 28 C 4.368065 4.719046 3.806485 4.768241 4.659181 29 C 4.692151 5.078043 4.349578 5.121794 5.098812 30 C 4.377423 4.391277 3.848007 4.420006 4.640088 31 C 3.687255 3.108496 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568701 4.865854 5.897362 34 H 4.335540 2.645419 1.922152 2.490589 3.086362 35 H 4.918217 2.741260 2.168083 1.093867 2.154941 36 H 8.121782 5.739937 5.873584 4.948500 5.670588 37 H 8.604361 6.557601 6.819644 6.309624 7.042769 38 H 10.074170 8.348325 8.558675 8.273506 8.858488 39 H 8.582944 7.287371 6.940358 7.071512 7.207824 40 H 6.806505 5.139094 4.622459 4.606711 4.783131 41 H 3.970080 3.816285 2.721735 3.860953 3.815912 42 H 5.524752 6.125767 5.433380 6.173121 6.063916 43 H 5.035317 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819839 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920846 9.549410 30 C 5.867104 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764079 32 H 6.734759 7.891969 7.003000 8.833041 7.088818 33 H 5.726391 7.627601 7.211633 11.268009 8.068060 34 H 2.449425 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740047 2.728141 4.582628 2.161683 38 H 6.864454 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628216 13.939480 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867902 44 H 3.387557 5.143018 5.010747 9.886222 6.130931 45 H 2.546513 3.913559 3.528522 8.130973 4.476560 46 H 2.764270 4.797624 4.187032 8.566513 5.081472 47 H 2.690367 4.481641 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037085 7.928981 6.716764 27 C 8.706947 9.616767 9.374745 8.153613 7.066766 28 C 10.089809 11.000316 10.734776 9.492241 8.429265 29 C 10.846834 11.857039 11.718215 10.530614 9.386348 30 C 10.325531 11.435308 11.459012 10.365934 9.133232 31 C 8.970764 10.103969 10.188216 9.146920 7.882900 32 H 7.861680 8.307899 8.037761 7.274588 6.769213 33 H 9.091094 10.051045 10.100861 9.189859 8.135221 34 H 5.119818 6.011378 5.855897 4.737739 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249268 5.271651 5.283891 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056703 8.683343 7.410348 6.424803 42 H 11.924510 12.923850 12.756461 11.548461 10.425898 43 H 11.052967 12.214987 12.322073 11.275186 10.009886 44 H 7.096857 8.254954 8.566858 7.787660 6.550982 45 H 5.418781 6.521222 6.821034 6.100106 4.907635 46 H 6.437412 7.422767 7.300717 6.143296 4.914366 47 H 6.772032 7.925774 8.079169 7.113908 5.803908 48 H 7.827755 8.929297 8.928940 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636810 6.471271 7.242274 7.251108 33 H 3.123105 3.608483 4.018156 4.037130 3.598056 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338175 9.148756 10.518066 11.161001 10.515353 38 H 10.058891 10.640907 12.026471 12.853651 12.385878 39 H 8.153813 8.194054 9.479231 10.610483 10.587442 40 H 5.895931 6.129913 7.470292 8.476712 8.315535 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188117 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956621 4.914232 0.000000 35 H 2.824332 7.117140 4.793907 3.491831 0.000000 36 H 7.844002 8.692564 8.555310 5.240097 5.202169 37 H 9.137858 8.320769 9.275914 5.648713 6.813206 38 H 11.038834 9.063642 10.896913 7.035360 8.940034 39 H 9.445051 7.327830 9.457098 5.023242 8.080638 40 H 7.124038 6.406706 7.537770 2.760483 5.623175 41 H 3.368442 5.282092 4.153964 3.166232 4.518356 42 H 3.389593 8.028336 4.804124 6.929048 6.056312 43 H 2.135144 8.044032 4.123778 6.554277 4.566894 44 H 2.794773 5.150980 2.700689 3.634144 2.571259 45 H 4.099359 4.583055 3.797434 2.546996 3.019469 46 H 4.247886 7.381621 6.215944 2.660786 3.061639 47 H 4.429021 8.571898 6.826819 3.898463 2.516648 48 H 3.068107 7.874332 5.718273 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814384 10.102516 7.348771 5.443103 42 H 11.085497 12.244299 13.925655 11.587183 9.496227 43 H 9.711947 11.159184 13.134123 11.549279 9.234257 44 H 6.034582 7.108885 9.064570 8.301802 6.104195 45 H 4.819494 5.519740 7.341626 6.672098 4.591774 46 H 5.809222 6.874064 8.448864 6.369902 4.033726 47 H 5.372342 6.959546 8.856138 7.532481 5.145942 48 H 6.701114 8.107870 9.919504 8.081770 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894155 6.877868 5.989446 4.917824 4.818018 48 H 3.550421 5.136698 4.551165 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153321929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3362. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1442 953. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 -0.000000990 -0.000000770 2 9 -0.000000064 -0.000000133 -0.000000138 3 9 0.000000831 0.000001389 0.000000603 4 8 0.000000166 0.000000419 0.000000141 5 7 -0.000000266 -0.000000020 0.000000428 6 7 -0.000000838 0.000000399 0.000001011 7 7 -0.000000808 0.000000415 0.000000828 8 7 0.000000162 -0.000000448 -0.000000131 9 7 -0.000000174 -0.000000231 0.000000105 10 6 -0.000001002 0.000000728 0.000001049 11 6 -0.000000706 0.000001014 0.000001001 12 6 -0.000000387 0.000000037 0.000000223 13 6 0.000000223 -0.000000139 0.000000079 14 6 0.000000242 -0.000000290 -0.000000376 15 6 0.000000732 -0.000000092 -0.000000594 16 6 -0.000000050 -0.000000426 -0.000000458 17 6 -0.000000081 -0.000001073 -0.000000691 18 6 -0.000000053 -0.000000655 -0.000000517 19 6 -0.000000382 -0.000000184 -0.000000203 20 6 -0.000000143 -0.000000554 -0.000000420 21 6 -0.000000398 -0.000000820 -0.000000483 22 6 -0.000000569 -0.000000686 -0.000000307 23 6 -0.000000083 -0.000000415 -0.000000182 24 6 0.000000061 -0.000000060 -0.000000158 25 6 0.000000007 -0.000000146 -0.000000167 26 6 0.000000274 0.000000397 0.000000136 27 6 0.000000548 0.000000746 0.000000273 28 6 0.000000796 0.000000960 0.000000265 29 6 0.000000540 0.000000865 0.000000374 30 6 0.000000364 0.000000465 0.000000132 31 6 0.000000215 0.000000224 -0.000000061 32 1 -0.000000973 0.000000754 0.000001250 33 1 -0.000000583 0.000000428 0.000000775 34 1 0.000000111 0.000000196 -0.000000013 35 1 0.000000173 -0.000000421 -0.000000440 36 1 -0.000000380 -0.000001294 -0.000000872 37 1 -0.000000581 -0.000001158 -0.000000543 38 1 -0.000000659 -0.000000964 -0.000000351 39 1 0.000000245 0.000000217 0.000000012 40 1 0.000000318 0.000000021 -0.000000107 41 1 0.000000573 0.000000864 0.000000379 42 1 0.000000739 0.000001034 0.000000386 43 1 0.000000321 0.000000314 0.000000068 44 1 -0.000000490 -0.000000230 0.000000204 45 1 -0.000000499 -0.000000265 0.000000114 46 1 0.000000884 0.000000092 -0.000000466 47 1 0.000000886 -0.000000342 -0.000000844 48 1 0.000000886 0.000000059 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 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= -7.28D-12 DEPred=-1.18D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.58913188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 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0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.739571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686267 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367687 9.393045 -0.053799 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098569 10.919098 5.979711 7 7 0 2.727757 12.578486 4.577370 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215551 11.981486 10 6 0 3.039445 11.775697 5.626271 11 6 0 1.508604 12.177249 4.271047 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372092 15 6 0 -1.352999 7.109450 3.452108 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112216 6.373143 10.060942 22 6 0 0.817157 5.799516 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268007 5.364667 9.017975 25 6 0 1.329346 5.937612 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984007 11.826395 6.150791 33 1 0 0.881829 12.566880 3.480839 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964076 4.134458 36 1 0 -2.732090 7.071786 8.952311 37 1 0 -1.024524 6.785513 10.479747 38 1 0 0.627221 5.750529 11.978821 39 1 0 3.196432 4.971463 8.617811 40 1 0 1.520087 5.990595 7.108876 41 1 0 1.954791 8.699938 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602561 11.481861 0.373419 44 1 0 -0.937599 11.088652 4.821836 45 1 0 -0.264824 10.108360 6.138165 46 1 0 -0.464708 6.500488 3.634450 47 1 0 -2.240778 6.497985 3.633348 48 1 0 -1.355306 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431364 3.904228 5.598979 2.832830 0.000000 6 N 5.897993 5.201974 6.229326 3.087746 1.348211 7 N 7.617662 5.368580 5.632442 4.462118 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690849 13.175351 9.030893 10.150121 10 C 7.183260 5.873626 6.196086 4.046333 2.079169 11 C 6.594928 4.059613 5.214796 3.773704 1.345978 12 C 4.082271 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599080 2.948701 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527365 4.987028 5.904093 18 C 2.541439 6.340810 8.784344 4.085920 5.319629 19 C 8.185959 11.573506 12.272711 7.996029 9.149155 20 C 3.980823 7.627110 9.487870 4.765583 6.028472 21 C 4.697830 8.716329 10.843326 6.088781 7.024706 22 C 6.071532 9.943521 11.643309 6.976336 7.934518 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292358 9.306081 9.926472 5.622813 7.116209 25 C 4.977434 7.985135 8.984959 4.484012 6.091863 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961159 6.948732 6.857887 4.775333 3.121048 33 H 6.793468 3.460633 4.977415 4.253114 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051085 6.828123 37 H 4.422072 8.723773 11.369340 6.589995 7.276444 38 H 6.770049 10.806070 12.691772 7.998586 8.785123 39 H 7.118074 9.748721 9.769034 5.809878 7.443320 40 H 4.919145 7.364786 7.974899 3.631088 5.590387 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156932 2.309380 6.129585 3.357636 2.073869 45 H 3.483355 3.833427 6.766255 2.730057 2.039104 46 H 4.209358 4.649951 5.476544 2.608508 5.161663 47 H 3.466508 4.391132 6.573764 3.933045 5.952802 48 H 4.608317 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149611 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646977 11.309426 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464986 13 C 3.299057 4.401202 2.971501 10.015628 4.285087 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728483 6.915861 3.170397 10.356444 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986430 8.013302 2.305159 7.757095 7.302857 18 C 5.199796 7.333551 1.377326 6.859996 6.501427 19 C 8.212910 10.341303 6.483990 1.162038 9.051965 20 C 5.586512 7.825186 2.460862 5.391117 6.800053 21 C 6.496902 8.754502 3.730216 4.829993 7.667259 22 C 7.223555 9.472726 4.874597 3.508028 8.282052 23 C 7.153955 9.352113 5.086559 2.591445 8.114441 24 C 6.333361 8.483486 4.247802 3.510765 7.293838 25 C 5.497792 7.681075 2.867048 4.833027 6.595690 26 C 4.046129 4.374283 4.428894 11.355115 4.672010 27 C 4.424975 4.466746 5.189292 11.529598 4.794661 28 C 5.516539 5.054136 6.538651 12.845462 5.653718 29 C 6.208656 5.531383 7.209827 13.931132 6.336007 30 C 5.945526 5.452615 6.688143 13.797032 6.243177 31 C 4.932885 4.895907 5.361837 12.574546 5.461992 32 H 2.099364 2.149293 6.311787 9.590237 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201828 4.964694 1.937980 8.169618 4.325853 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853716 8.903582 3.348550 7.711437 8.154748 37 H 6.862256 9.081641 4.070840 5.633877 8.060645 38 H 8.054086 10.286629 5.833979 3.487586 9.081650 39 H 6.598428 8.626217 4.888259 3.493139 7.434485 40 H 5.089185 7.160119 2.518054 5.648465 6.162303 41 H 4.207381 4.510712 4.934045 10.724500 4.581885 42 H 7.157954 6.259518 8.283498 14.934049 7.164459 43 H 6.741334 6.134121 7.447121 14.706842 7.016197 44 H 3.253880 3.964114 4.089457 10.979833 4.115340 45 H 2.503604 4.182481 2.757608 9.222773 3.736341 46 H 5.620921 6.929862 2.987798 9.629765 6.638845 47 H 6.624318 7.908856 3.466986 10.530738 7.727014 48 H 6.082192 6.931857 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814264 3.912139 4.671085 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347425 8.967277 8.931532 8.917520 9.256028 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356889 6.405041 6.528727 6.143630 6.764494 22 C 9.233419 7.485467 7.595818 7.341335 7.878813 23 C 9.229299 7.676556 7.630752 7.540171 7.927116 24 C 8.337943 6.830254 6.598508 6.595055 6.865481 25 C 7.362418 5.630379 5.342179 5.233174 5.556334 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659181 29 C 4.692149 5.078044 4.349579 5.121794 5.098812 30 C 4.377422 4.391279 3.848008 4.420007 4.640088 31 C 3.687255 3.108498 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081243 2.861085 3.568698 4.865852 5.897357 34 H 4.335538 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604389 6.557622 6.819656 6.309628 7.042765 38 H 10.074192 8.348340 8.558684 8.273508 8.858486 39 H 8.582918 7.287355 6.940348 7.071509 7.207830 40 H 6.806475 5.139073 4.622446 4.606708 4.783139 41 H 3.970076 3.816285 2.721735 3.860952 3.815911 42 H 5.524749 6.125768 5.433381 6.173122 6.063915 43 H 5.035317 5.072338 4.697070 5.094413 5.353372 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847028 6.606919 11.493038 7.764080 32 H 6.734758 7.891973 7.003001 8.833037 7.088818 33 H 5.726392 7.627607 7.211635 11.268007 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659815 13.627683 9.867904 44 H 3.387558 5.143021 5.010748 9.886220 6.130931 45 H 2.546515 3.913566 3.528525 8.130971 4.476561 46 H 2.764271 4.797623 4.187032 8.566516 5.081474 47 H 2.690367 4.481636 4.391712 9.422109 5.575193 48 H 3.434142 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080049 9.037085 7.928975 6.716758 27 C 8.706953 9.616772 9.374744 8.153607 7.066759 28 C 10.089815 11.000321 10.734775 9.492234 8.429259 29 C 10.846840 11.857044 11.718215 10.530609 9.386343 30 C 10.325538 11.435314 11.459013 10.365929 9.133227 31 C 8.970771 10.103976 10.188217 9.146916 7.882895 32 H 7.861697 8.307915 8.037758 7.274567 6.769192 33 H 9.091109 10.051057 10.100860 9.189844 8.135206 34 H 5.119824 6.011383 5.855898 4.737733 3.548389 35 H 6.800502 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683342 7.410341 6.424795 42 H 11.924516 12.923855 12.756461 11.548455 10.425893 43 H 11.052974 12.214994 12.322074 11.275181 10.009882 44 H 7.096867 8.254962 8.566857 7.787650 6.550971 45 H 5.418793 6.521231 6.821033 6.100095 4.907623 46 H 6.437411 7.422767 7.300720 6.143302 4.914372 47 H 6.772026 7.925768 8.079169 7.113913 5.803913 48 H 7.827755 8.929296 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471272 7.242275 7.251110 33 H 3.123099 3.608474 4.018148 4.037123 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338187 9.148766 10.518077 11.161012 10.515365 38 H 10.058900 10.640916 12.026479 12.853660 12.385887 39 H 8.153803 8.194043 9.479220 10.610473 10.587432 40 H 5.895919 6.129900 7.470280 8.476701 8.315525 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692569 8.555318 5.240097 5.202169 37 H 9.137871 8.320800 9.275941 5.648723 6.813210 38 H 11.038844 9.063668 10.896934 7.035368 8.940036 39 H 9.445042 7.327793 9.457073 5.023232 8.080635 40 H 7.124027 6.406667 7.537742 2.760467 5.623172 41 H 3.368442 5.282093 4.153956 3.166231 4.518356 42 H 3.389593 8.028337 4.804118 6.929047 6.056313 43 H 2.135144 8.044033 4.123775 6.554277 4.566896 44 H 2.794776 5.150979 2.700694 3.634143 2.571259 45 H 4.099361 4.583052 3.797436 2.546993 3.019470 46 H 4.247884 7.381620 6.215937 2.660786 3.061638 47 H 4.429021 8.571897 6.826816 3.898462 2.516649 48 H 3.068106 7.874333 5.718268 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298461 4.957222 4.301648 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814393 10.102524 7.348759 5.443089 42 H 11.085499 12.244310 13.925663 11.587172 9.496216 43 H 9.711951 11.159197 13.134133 11.549270 9.234248 44 H 6.034586 7.108904 9.064582 8.301786 6.104176 45 H 4.819501 5.519763 7.341641 6.672080 4.591751 46 H 5.809220 6.874061 8.448862 6.369910 4.033737 47 H 5.372337 6.959535 8.856129 7.532490 5.145955 48 H 6.701111 8.107868 9.919503 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152624533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000010 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000075 -0.000001009 -0.000000742 2 9 0.000000015 -0.000000191 -0.000000091 3 9 0.000000961 0.000001352 0.000000513 4 8 0.000000292 0.000000302 0.000000137 5 7 -0.000000979 0.000000625 0.000000848 6 7 -0.000000507 0.000000180 0.000000358 7 7 -0.000000921 0.000001078 0.000001525 8 7 0.000000016 -0.000000311 -0.000000504 9 7 -0.000000302 -0.000000176 -0.000000017 10 6 -0.000000641 0.000000629 0.000001076 11 6 -0.000000483 -0.000000162 0.000000445 12 6 -0.000000449 -0.000000073 0.000000221 13 6 0.000000014 0.000000262 -0.000000021 14 6 0.000000289 -0.000000202 -0.000000371 15 6 0.000000776 -0.000000096 -0.000000537 16 6 0.000000146 -0.000000548 -0.000000501 17 6 -0.000000323 -0.000001003 -0.000000727 18 6 -0.000000142 -0.000000654 -0.000000413 19 6 -0.000000278 -0.000000201 -0.000000102 20 6 -0.000000124 -0.000000566 -0.000000340 21 6 -0.000000397 -0.000000848 -0.000000370 22 6 -0.000000251 -0.000000813 -0.000000372 23 6 -0.000000242 -0.000000364 -0.000000121 24 6 0.000000042 -0.000000116 0.000000043 25 6 0.000000148 -0.000000213 -0.000000217 26 6 0.000000253 0.000000344 0.000000113 27 6 0.000000496 0.000000765 0.000000310 28 6 0.000000594 0.000001014 0.000000464 29 6 0.000000657 0.000000826 0.000000263 30 6 0.000000373 0.000000439 0.000000151 31 6 0.000000211 0.000000215 0.000000127 32 1 -0.000000946 0.000000825 0.000001277 33 1 -0.000000602 0.000000449 0.000000735 34 1 0.000000186 0.000000142 0.000000078 35 1 0.000000149 -0.000000403 -0.000000462 36 1 -0.000000334 -0.000001310 -0.000000841 37 1 -0.000000600 -0.000001095 -0.000000556 38 1 -0.000000632 -0.000000934 -0.000000416 39 1 0.000000198 0.000000211 0.000000027 40 1 0.000000266 0.000000038 -0.000000197 41 1 0.000000580 0.000000888 0.000000342 42 1 0.000000736 0.000001038 0.000000384 43 1 0.000000295 0.000000326 0.000000076 44 1 -0.000000533 -0.000000199 0.000000101 45 1 -0.000000556 -0.000000268 0.000000138 46 1 0.000000860 0.000000087 -0.000000491 47 1 0.000000861 -0.000000351 -0.000000839 48 1 0.000000900 0.000000070 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 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= 8.19D-12 DEPred=-7.74D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.33140909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00001 0.00001 3.10748 D10 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58240 0.00000 0.00000 0.00001 0.00001 -1.58240 D15 2.55480 0.00000 0.00000 0.00001 0.00001 2.55481 D16 0.51289 0.00000 0.00000 0.00001 0.00001 0.51290 D17 1.51314 -0.00000 0.00000 0.00000 0.00000 1.51314 D18 -0.63285 -0.00000 0.00000 0.00000 0.00000 -0.63284 D19 -2.67475 -0.00000 0.00000 0.00000 0.00000 -2.67475 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13583 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 -0.00000 -0.00000 0.90269 D31 3.02132 0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 -0.00000 0.00000 -0.00000 -0.00000 -1.14871 D33 3.03513 0.00000 0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 0.00000 -0.00000 -0.00000 0.98373 D36 -1.15919 -0.00000 0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 -0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04401 0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D50 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00001 -0.00001 2.35965 D64 -0.80823 -0.00000 0.00000 -0.00000 -0.00000 -0.80823 D65 -1.77583 -0.00000 0.00000 -0.00001 -0.00001 -1.77584 D66 1.33947 0.00000 0.00000 -0.00000 -0.00000 1.33947 D67 0.29888 -0.00000 0.00000 -0.00001 -0.00001 0.29888 D68 -2.86900 0.00000 0.00000 -0.00000 -0.00000 -2.86900 D69 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D71 3.10266 0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87361 -0.00000 0.00000 -0.00001 -0.00001 2.87359 D74 -0.27036 -0.00000 0.00000 -0.00001 -0.00001 -0.27038 D75 -0.28526 -0.00000 0.00000 -0.00002 -0.00002 -0.28527 D76 2.85395 -0.00000 0.00000 -0.00002 -0.00002 2.85394 D77 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.173390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686265 2 9 0 -2.017049 10.803554 2.800267 3 9 0 2.367690 9.393051 -0.053797 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115166 11.191256 5.098503 6 7 0 2.098570 10.919095 5.979706 7 7 0 2.727746 12.578499 4.577380 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758846 4.215546 11.981485 10 6 0 3.039440 11.775703 5.626274 11 6 0 1.508598 12.177252 4.271051 12 6 0 -0.112516 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352994 7.109447 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977919 4.697873 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112207 6.373161 10.060944 22 6 0 0.817166 5.799534 10.912015 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.267997 5.364645 9.017972 25 6 0 1.329337 5.937592 8.174887 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652593 29 6 0 0.310026 10.521391 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984001 11.826402 6.150795 33 1 0 0.881821 12.566886 3.480846 34 1 0 0.929526 8.011448 5.323502 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732087 7.071791 8.952311 37 1 0 -1.024506 6.785549 10.479750 38 1 0 0.627237 5.750562 11.978824 39 1 0 3.196415 4.971425 8.617806 40 1 0 1.520071 5.990560 7.108870 41 1 0 1.954795 8.699942 2.408057 42 1 0 0.430107 10.843372 -0.980662 43 1 0 -1.602562 11.481860 0.373420 44 1 0 -0.937601 11.088649 4.821833 45 1 0 -0.264829 10.108358 6.138165 46 1 0 -0.464703 6.500485 3.634451 47 1 0 -2.240774 6.497982 3.633344 48 1 0 -1.355299 7.415906 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431358 3.904225 5.598978 2.832831 0.000000 6 N 5.897989 5.201971 6.229318 3.087741 1.348211 7 N 7.617655 5.368579 5.632452 4.462125 2.190075 8 N 2.554128 5.259444 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030893 10.150123 10 C 7.183255 5.873625 6.196087 4.046335 2.079170 11 C 6.594922 4.059611 5.214799 3.773707 1.345978 12 C 4.082266 3.014364 5.819783 2.420189 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714108 3.809500 5.599080 2.948701 5.046147 16 C 1.736434 4.219198 7.160983 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987028 5.904088 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272712 7.996029 9.149157 20 C 3.980823 7.627107 9.487870 4.765582 6.028471 21 C 4.697831 8.716320 10.843321 6.088775 7.024691 22 C 6.071533 9.943514 11.643305 6.976331 7.934506 23 C 6.761467 10.213688 11.229752 6.781303 7.979722 24 C 6.292357 9.306084 9.926479 5.622820 7.116224 25 C 4.977433 7.985138 8.984966 4.484020 6.091879 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911243 2.342795 3.606130 4.791649 4.725793 31 C 5.591022 1.354064 4.064782 3.681009 3.695383 32 H 7.961156 6.948731 6.857888 4.775336 3.121048 33 H 6.793461 3.460631 4.977422 4.253118 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280769 6.221133 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051084 6.828117 37 H 4.422073 8.723759 11.369330 6.589984 7.276418 38 H 6.770050 10.806059 12.691765 7.998578 8.785103 39 H 7.118073 9.748728 9.769046 5.809890 7.443344 40 H 4.919143 7.364795 7.974912 3.631105 5.590417 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127526 43 H 7.349188 2.553719 4.506500 5.761039 5.458654 44 H 4.156927 2.309376 6.129582 3.357636 2.073868 45 H 3.483348 3.833424 6.766255 2.730059 2.039105 46 H 4.209360 4.649951 5.476547 2.608508 5.161663 47 H 3.466514 4.391130 6.573764 3.933046 5.952801 48 H 4.608321 3.474441 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409653 6.401537 0.000000 9 N 9.149614 11.217081 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902637 0.000000 11 C 2.202392 1.319530 5.646979 11.309429 2.083591 12 C 2.426119 3.598539 3.370295 10.045093 3.464987 13 C 3.299053 4.401206 2.971501 10.015628 4.285088 14 C 4.598566 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915867 3.170395 10.356442 6.767158 16 C 4.683769 6.410882 1.303407 8.889194 5.954828 17 C 5.986426 8.013297 2.305159 7.757095 7.302853 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212912 10.341308 6.483990 1.162038 9.051969 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496887 8.754485 3.730214 4.829993 7.667243 22 C 7.223543 9.472713 4.874596 3.508028 8.282038 23 C 7.153956 9.352117 5.086559 2.591445 8.114445 24 C 6.333377 8.483508 4.247804 3.510765 7.293860 25 C 5.497809 7.681097 2.867050 4.833027 6.595712 26 C 4.046124 4.374289 4.428893 11.355115 4.672011 27 C 4.424967 4.466755 5.189292 11.529598 4.794662 28 C 5.516532 5.054144 6.538651 12.845462 5.653718 29 C 6.208650 5.531390 7.209826 13.931132 6.336006 30 C 5.945522 5.452618 6.688142 13.797032 6.243176 31 C 4.932881 4.895909 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311791 9.590244 1.081614 33 H 3.231098 2.147082 6.148221 12.258997 3.143907 34 H 3.201824 4.964700 1.937982 8.169618 4.325855 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853712 8.903574 3.348550 7.711436 8.154743 37 H 6.862229 9.081609 4.070837 5.633878 8.060615 38 H 8.054065 10.286605 5.833977 3.487586 9.081626 39 H 6.598455 8.626254 4.888261 3.493139 7.434520 40 H 5.089217 7.160158 2.518057 5.648465 6.162341 41 H 4.207373 4.510723 4.934046 10.724501 4.581886 42 H 7.157948 6.259524 8.283498 14.934049 7.164458 43 H 6.741329 6.134123 7.447120 14.706841 7.016195 44 H 3.253883 3.964111 4.089458 10.979835 4.115340 45 H 2.503608 4.182481 2.757609 9.222775 3.736343 46 H 5.620917 6.929870 2.987796 9.629761 6.638848 47 H 6.624316 7.908861 3.466985 10.530736 7.727015 48 H 6.082186 6.931862 4.177759 11.319915 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543793 1.564305 0.000000 15 C 5.877247 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256026 20 C 7.363531 5.360687 5.283151 4.931260 5.474571 21 C 8.356874 6.405029 6.528721 6.143628 6.764496 22 C 9.233406 7.485458 7.595812 7.341334 7.878815 23 C 9.229301 7.676556 7.630752 7.540171 7.927115 24 C 8.337959 6.830264 6.598514 6.595056 6.865477 25 C 7.362434 5.630391 5.342186 5.233175 5.556330 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578583 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692150 5.078042 4.349578 5.121794 5.098812 30 C 4.377422 4.391277 3.848007 4.420006 4.640088 31 C 3.687254 3.108496 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616831 33 H 1.081244 2.861084 3.568700 4.865853 5.897360 34 H 4.335540 2.645419 1.922152 2.490589 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121782 5.739937 5.873584 4.948500 5.670588 37 H 8.604361 6.557601 6.819644 6.309624 7.042769 38 H 10.074171 8.348325 8.558675 8.273505 8.858488 39 H 8.582945 7.287372 6.940359 7.071512 7.207824 40 H 6.806505 5.139095 4.622460 4.606711 4.783131 41 H 3.970079 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125766 5.433380 6.173121 6.063916 43 H 5.035316 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171882 1.093110 48 H 5.861844 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920846 9.549410 30 C 5.867104 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847025 6.606917 11.493037 7.764078 32 H 6.734760 7.891969 7.003001 8.833043 7.088820 33 H 5.726391 7.627601 7.211633 11.268009 8.068060 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740047 2.728141 4.582628 2.161683 38 H 6.864454 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628216 13.939480 10.620298 43 H 6.511045 8.766981 8.659812 13.627682 9.867902 44 H 3.387557 5.143018 5.010747 9.886221 6.130931 45 H 2.546513 3.913559 3.528522 8.130973 4.476560 46 H 2.764270 4.797624 4.187032 8.566513 5.081472 47 H 2.690367 4.481641 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037085 7.928981 6.716764 27 C 8.706947 9.616766 9.374745 8.153613 7.066766 28 C 10.089809 11.000316 10.734776 9.492241 8.429266 29 C 10.846834 11.857039 11.718215 10.530614 9.386348 30 C 10.325531 11.435308 11.459012 10.365934 9.133232 31 C 8.970764 10.103969 10.188216 9.146920 7.882900 32 H 7.861680 8.307901 8.037763 7.274591 6.769216 33 H 9.091094 10.051045 10.100862 9.189859 8.135221 34 H 5.119818 6.011378 5.855898 4.737739 3.548397 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249268 5.271651 5.283891 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056703 8.683343 7.410348 6.424803 42 H 11.924510 12.923850 12.756461 11.548461 10.425898 43 H 11.052967 12.214987 12.322073 11.275186 10.009886 44 H 7.096857 8.254954 8.566858 7.787661 6.550982 45 H 5.418781 6.521222 6.821034 6.100107 4.907636 46 H 6.437413 7.422767 7.300717 6.143296 4.914365 47 H 6.772032 7.925773 8.079169 7.113908 5.803907 48 H 7.827755 8.929297 8.928939 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636812 6.471272 7.242275 7.251109 33 H 3.123104 3.608481 4.018154 4.037128 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203768 37 H 8.338175 9.148755 10.518066 11.161001 10.515353 38 H 10.058891 10.640907 12.026471 12.853651 12.385877 39 H 8.153814 8.194055 9.479232 10.610484 10.587442 40 H 5.895931 6.129913 7.470292 8.476712 8.315535 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035603 45 H 3.459160 4.487458 5.711462 6.131593 5.426065 46 H 3.320658 3.653172 4.737595 5.443677 5.226043 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956623 4.914231 0.000000 35 H 2.824332 7.117140 4.793906 3.491831 0.000000 36 H 7.844002 8.692564 8.555310 5.240097 5.202170 37 H 9.137858 8.320769 9.275915 5.648713 6.813206 38 H 11.038834 9.063643 10.896913 7.035360 8.940033 39 H 9.445052 7.327834 9.457099 5.023242 8.080638 40 H 7.124038 6.406709 7.537771 2.760484 5.623175 41 H 3.368442 5.282095 4.153962 3.166231 4.518356 42 H 3.389593 8.028337 4.804122 6.929047 6.056311 43 H 2.135144 8.044032 4.123776 6.554277 4.566893 44 H 2.794773 5.150980 2.700690 3.634144 2.571259 45 H 4.099359 4.583055 3.797434 2.546996 3.019469 46 H 4.247886 7.381623 6.215942 2.660786 3.061639 47 H 4.429020 8.571899 6.826818 3.898463 2.516648 48 H 3.068107 7.874333 5.718271 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814383 10.102516 7.348771 5.443104 42 H 11.085497 12.244299 13.925654 11.587183 9.496228 43 H 9.711947 11.159184 13.134123 11.549279 9.234257 44 H 6.034582 7.108885 9.064569 8.301802 6.104196 45 H 4.819494 5.519740 7.341626 6.672099 4.591775 46 H 5.809222 6.874064 8.448864 6.369901 4.033726 47 H 5.372342 6.959546 8.856137 7.532480 5.145942 48 H 6.701114 8.107870 9.919504 8.081770 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563339 7.190331 6.075221 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917824 4.818018 48 H 3.550421 5.136697 4.551164 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153537001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000150 -0.000001000 -0.000000776 2 9 -0.000000061 -0.000000125 -0.000000150 3 9 0.000000838 0.000001389 0.000000596 4 8 0.000000144 0.000000397 0.000000142 5 7 -0.000000044 -0.000000276 0.000000198 6 7 -0.000000966 0.000000641 0.000001252 7 7 -0.000000647 0.000000262 0.000000556 8 7 0.000000132 -0.000000417 -0.000000183 9 7 -0.000000216 -0.000000185 0.000000061 10 6 -0.000001091 0.000000624 0.000001055 11 6 -0.000000939 0.000001346 0.000001352 12 6 -0.000000337 -0.000000068 0.000000168 13 6 0.000000177 -0.000000078 0.000000070 14 6 0.000000247 -0.000000299 -0.000000370 15 6 0.000000732 -0.000000110 -0.000000605 16 6 0.000000020 -0.000000437 -0.000000418 17 6 -0.000000111 -0.000001045 -0.000000685 18 6 -0.000000066 -0.000000658 -0.000000568 19 6 -0.000000280 -0.000000284 -0.000000099 20 6 -0.000000171 -0.000000540 -0.000000421 21 6 -0.000000399 -0.000000840 -0.000000418 22 6 -0.000000564 -0.000000680 -0.000000306 23 6 -0.000000140 -0.000000372 -0.000000188 24 6 0.000000070 -0.000000067 -0.000000175 25 6 0.000000068 -0.000000163 -0.000000198 26 6 0.000000307 0.000000366 0.000000129 27 6 0.000000552 0.000000749 0.000000263 28 6 0.000000769 0.000000961 0.000000297 29 6 0.000000559 0.000000861 0.000000360 30 6 0.000000366 0.000000471 0.000000107 31 6 0.000000198 0.000000224 -0.000000037 32 1 -0.000000954 0.000000751 0.000001240 33 1 -0.000000587 0.000000452 0.000000770 34 1 0.000000107 0.000000194 0.000000008 35 1 0.000000185 -0.000000439 -0.000000428 36 1 -0.000000380 -0.000001296 -0.000000857 37 1 -0.000000590 -0.000001148 -0.000000544 38 1 -0.000000656 -0.000000961 -0.000000364 39 1 0.000000248 0.000000214 0.000000011 40 1 0.000000308 0.000000023 -0.000000125 41 1 0.000000567 0.000000873 0.000000372 42 1 0.000000735 0.000001036 0.000000385 43 1 0.000000314 0.000000320 0.000000064 44 1 -0.000000458 -0.000000226 0.000000203 45 1 -0.000000479 -0.000000237 0.000000108 46 1 0.000000880 0.000000092 -0.000000468 47 1 0.000000879 -0.000000349 -0.000000848 48 1 0.000000886 0.000000056 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000071 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.64D-12 DEPred=-1.17D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.28697336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00507 0.00000 0.00000 0.00002 0.00002 -0.00506 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.898565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803557 2.800265 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115169 11.191256 5.098503 6 7 0 2.098567 10.919100 5.979712 7 7 0 2.727756 12.578486 4.577369 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215550 11.981486 10 6 0 3.039443 11.775697 5.626271 11 6 0 1.508602 12.177251 4.271049 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452108 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697874 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112214 6.373146 10.060943 22 6 0 0.817158 5.799519 10.912014 23 6 0 2.015259 5.289618 10.393449 24 6 0 2.268005 5.364663 9.017974 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310026 10.521389 0.047565 30 6 0 -0.809290 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984006 11.826394 6.150790 33 1 0 0.881826 12.566883 3.480842 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024520 6.785520 10.479748 38 1 0 0.627224 5.750534 11.978821 39 1 0 3.196429 4.971456 8.617810 40 1 0 1.520085 5.990588 7.108875 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430106 10.843369 -0.980663 43 1 0 -1.602561 11.481861 0.373418 44 1 0 -0.937600 11.088651 4.821836 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464707 6.500487 3.634451 47 1 0 -2.240777 6.497984 3.633347 48 1 0 -1.355304 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904228 5.598979 2.832830 0.000000 6 N 5.897991 5.201974 6.229327 3.087748 1.348211 7 N 7.617660 5.368579 5.632440 4.462117 2.190074 8 N 2.554128 5.259447 7.415673 2.773446 4.359412 9 N 9.344968 12.690849 13.175351 9.030894 10.150122 10 C 7.183258 5.873626 6.196085 4.046333 2.079169 11 C 6.594927 4.059613 5.214799 3.773706 1.345978 12 C 4.082270 3.014367 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875588 2.435920 3.841394 15 C 3.714106 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219201 7.160984 2.936182 4.251363 17 C 1.713962 6.321453 9.527365 4.987028 5.904091 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573507 12.272711 7.996029 9.149156 20 C 3.980823 7.627111 9.487870 4.765582 6.028472 21 C 4.697831 8.716328 10.843325 6.088780 7.024704 22 C 6.071532 9.943521 11.643308 6.976335 7.934517 23 C 6.761467 10.213691 11.229751 6.781303 7.979721 24 C 6.292358 9.306083 9.926473 5.622815 7.116212 25 C 4.977433 7.985136 8.984960 4.484014 6.091867 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948732 6.857884 4.775332 3.121047 33 H 6.793466 3.460633 4.977419 4.253116 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051084 6.828121 37 H 4.422072 8.723772 11.369339 6.589993 7.276440 38 H 6.770049 10.806069 12.691771 7.998585 8.785120 39 H 7.118073 9.748723 9.769036 5.809881 7.443325 40 H 4.919145 7.364789 7.974901 3.631091 5.590393 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984008 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156930 2.309381 6.129585 3.357636 2.073868 45 H 3.483353 3.833428 6.766255 2.730057 2.039104 46 H 4.209358 4.649951 5.476544 2.608507 5.161663 47 H 3.466510 4.391132 6.573764 3.933045 5.952802 48 H 4.608318 3.474441 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401533 0.000000 9 N 9.149612 11.217076 7.629068 0.000000 10 C 1.320578 1.357134 5.698278 9.902633 0.000000 11 C 2.202393 1.319529 5.646978 11.309427 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464985 13 C 3.299057 4.401201 2.971501 10.015629 4.285086 14 C 4.598568 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915861 3.170397 10.356443 6.767156 16 C 4.683770 6.410880 1.303407 8.889194 5.954827 17 C 5.986428 8.013301 2.305159 7.757095 7.302855 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212911 10.341304 6.483990 1.162038 9.051966 20 C 5.586512 7.825186 2.460862 5.391117 6.800053 21 C 6.496899 8.754499 3.730216 4.829993 7.667257 22 C 7.223553 9.472724 4.874597 3.508028 8.282049 23 C 7.153956 9.352114 5.086559 2.591445 8.114442 24 C 6.333366 8.483489 4.247803 3.510765 7.293842 25 C 5.497797 7.681078 2.867048 4.833027 6.595694 26 C 4.046130 4.374282 4.428894 11.355116 4.672010 27 C 4.424976 4.466745 5.189292 11.529598 4.794660 28 C 5.516540 5.054134 6.538651 12.845462 5.653717 29 C 6.208657 5.531382 7.209827 13.931132 6.336006 30 C 5.945527 5.452613 6.688144 13.797032 6.243176 31 C 4.932886 4.895906 5.361837 12.574546 5.461991 32 H 2.099364 2.149293 6.311787 9.590238 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201829 4.964694 1.937980 8.169619 4.325853 35 H 5.080487 6.137187 3.321331 10.944400 6.141040 36 H 6.853714 8.903580 3.348550 7.711436 8.154746 37 H 6.862251 9.081636 4.070839 5.633877 8.060640 38 H 8.054082 10.286625 5.833978 3.487585 9.081646 39 H 6.598434 8.626224 4.888259 3.493139 7.434491 40 H 5.089192 7.160125 2.518055 5.648465 6.162309 41 H 4.207382 4.510711 4.934045 10.724500 4.581884 42 H 7.157955 6.259516 8.283499 14.934049 7.164458 43 H 6.741334 6.134120 7.447122 14.706843 7.016196 44 H 3.253880 3.964114 4.089457 10.979833 4.115340 45 H 2.503604 4.182481 2.757608 9.222773 3.736341 46 H 5.620922 6.929861 2.987798 9.629764 6.638845 47 H 6.624319 7.908856 3.466986 10.530737 7.727013 48 H 6.082193 6.931856 4.177761 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479400 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654103 4.379652 4.269154 3.668531 4.344413 19 C 10.347426 8.967277 8.931532 8.917520 9.256027 20 C 7.363532 5.360688 5.283152 4.931260 5.474571 21 C 8.356887 6.405039 6.528726 6.143629 6.764495 22 C 9.233417 7.485466 7.595817 7.341335 7.878814 23 C 9.229300 7.676556 7.630753 7.540171 7.927116 24 C 8.337947 6.830256 6.598510 6.595055 6.865480 25 C 7.362421 5.630382 5.342181 5.233174 5.556333 26 C 3.298435 2.513576 1.523527 2.534455 2.996352 27 C 3.698464 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719047 3.806486 4.768241 4.659181 29 C 4.692151 5.078044 4.349579 5.121795 5.098812 30 C 4.377423 4.391279 3.848008 4.420007 4.640088 31 C 3.687256 3.108498 2.562035 3.122627 3.617300 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081243 2.861085 3.568699 4.865853 5.897359 34 H 4.335540 2.645418 1.922151 2.490587 3.086361 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604384 6.557618 6.819654 6.309627 7.042766 38 H 10.074189 8.348337 8.558683 8.273507 8.858486 39 H 8.582924 7.287358 6.940350 7.071510 7.207828 40 H 6.806481 5.139077 4.622449 4.606709 4.783137 41 H 3.970079 3.816285 2.721735 3.860952 3.815911 42 H 5.524751 6.125768 5.433381 6.173122 6.063916 43 H 5.035318 5.072338 4.697070 5.094414 5.353372 44 H 2.733554 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861845 4.238082 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867106 8.209152 7.960239 12.736003 9.093681 31 C 4.524969 6.847028 6.606919 11.493039 7.764080 32 H 6.734758 7.891971 7.003001 8.833039 7.088818 33 H 5.726392 7.627606 7.211635 11.268008 8.068061 34 H 2.449423 4.198627 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864454 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638204 10.049924 9.628217 13.939480 10.620299 43 H 6.511048 8.766984 8.659815 13.627684 9.867905 44 H 3.387557 5.143019 5.010747 9.886220 6.130931 45 H 2.546514 3.913564 3.528524 8.130971 4.476560 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481637 4.391713 9.422109 5.575193 48 H 3.434142 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716759 27 C 8.706952 9.616771 9.374744 8.153608 7.066761 28 C 10.089814 11.000321 10.734776 9.492236 8.429260 29 C 10.846840 11.857044 11.718215 10.530610 9.386344 30 C 10.325537 11.435314 11.459013 10.365930 9.133228 31 C 8.970771 10.103975 10.188218 9.146917 7.882896 32 H 7.861694 8.307912 8.037759 7.274571 6.769196 33 H 9.091107 10.051056 10.100861 9.189848 8.135210 34 H 5.119823 6.011382 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683342 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548457 10.425894 43 H 11.052974 12.214993 12.322074 11.275183 10.009883 44 H 7.096865 8.254960 8.566857 7.787652 6.550973 45 H 5.418790 6.521229 6.821033 6.100097 4.907625 46 H 6.437411 7.422767 7.300719 6.143300 4.914370 47 H 6.772027 7.925769 8.079169 7.113912 5.803912 48 H 7.827755 8.929296 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251108 33 H 3.123102 3.608478 4.018152 4.037126 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048806 4.095585 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148764 10.518075 11.161011 10.515364 38 H 10.058899 10.640914 12.026478 12.853658 12.385886 39 H 8.153806 8.194046 9.479222 10.610475 10.587435 40 H 5.895921 6.129902 7.470282 8.476703 8.315527 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035608 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320657 3.653171 4.737593 5.443676 5.226042 47 H 4.006115 4.725823 5.640502 5.962568 5.409027 48 H 2.663567 3.188118 3.927911 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956620 4.914230 0.000000 35 H 2.824334 7.117138 4.793907 3.491829 0.000000 36 H 7.844005 8.692568 8.555315 5.240097 5.202169 37 H 9.137869 8.320795 9.275936 5.648721 6.813209 38 H 11.038842 9.063664 10.896930 7.035367 8.940035 39 H 9.445045 7.327800 9.457079 5.023234 8.080635 40 H 7.124030 6.406674 7.537748 2.760470 5.623172 41 H 3.368442 5.282091 4.153959 3.166231 4.518356 42 H 3.389593 8.028335 4.804121 6.929047 6.056314 43 H 2.135144 8.044032 4.123777 6.554277 4.566896 44 H 2.794777 5.150979 2.700693 3.634142 2.571260 45 H 4.099361 4.583052 3.797435 2.546993 3.019470 46 H 4.247885 7.381619 6.215939 2.660785 3.061638 47 H 4.429022 8.571896 6.826818 3.898462 2.516649 48 H 3.068107 7.874332 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301648 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348761 5.443091 42 H 11.085499 12.244309 13.925662 11.587174 9.496219 43 H 9.711950 11.159196 13.134132 11.549272 9.234250 44 H 6.034584 7.108900 9.064580 8.301789 6.104179 45 H 4.819499 5.519759 7.341638 6.672083 4.591755 46 H 5.809221 6.874062 8.448862 6.369908 4.033735 47 H 5.372338 6.959537 8.856131 7.532488 5.145952 48 H 6.701112 8.107868 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492220 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877869 5.989448 4.917825 4.818019 48 H 3.550422 5.136698 4.551164 4.417392 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152177255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000014 -0.000001018 -0.000000719 2 9 0.000000046 -0.000000214 -0.000000093 3 9 0.000000988 0.000001342 0.000000494 4 8 0.000000340 0.000000313 0.000000115 5 7 -0.000001338 0.000001035 0.000001118 6 7 -0.000000310 -0.000000133 0.000000040 7 7 -0.000001131 0.000001361 0.000001901 8 7 0.000000068 -0.000000327 -0.000000524 9 7 -0.000000334 -0.000000176 -0.000000042 10 6 -0.000000509 0.000000712 0.000001065 11 6 -0.000000180 -0.000000720 -0.000000003 12 6 -0.000000512 0.000000001 0.000000279 13 6 0.000000034 0.000000310 -0.000000040 14 6 0.000000295 -0.000000182 -0.000000371 15 6 0.000000781 -0.000000078 -0.000000524 16 6 0.000000044 -0.000000535 -0.000000558 17 6 -0.000000335 -0.000001012 -0.000000758 18 6 -0.000000178 -0.000000661 -0.000000289 19 6 -0.000000056 -0.000000297 0.000000087 20 6 -0.000000114 -0.000000569 -0.000000339 21 6 -0.000000419 -0.000000820 -0.000000447 22 6 -0.000000382 -0.000000765 -0.000000337 23 6 -0.000000312 -0.000000337 -0.000000180 24 6 0.000000055 -0.000000097 -0.000000100 25 6 0.000000078 -0.000000185 -0.000000216 26 6 0.000000240 0.000000362 0.000000099 27 6 0.000000466 0.000000768 0.000000339 28 6 0.000000585 0.000001014 0.000000484 29 6 0.000000661 0.000000827 0.000000246 30 6 0.000000358 0.000000432 0.000000188 31 6 0.000000208 0.000000218 0.000000167 32 1 -0.000000960 0.000000838 0.000001293 33 1 -0.000000597 0.000000424 0.000000733 34 1 0.000000198 0.000000124 0.000000093 35 1 0.000000140 -0.000000391 -0.000000472 36 1 -0.000000318 -0.000001310 -0.000000859 37 1 -0.000000589 -0.000001104 -0.000000556 38 1 -0.000000621 -0.000000950 -0.000000372 39 1 0.000000240 0.000000195 0.000000033 40 1 0.000000277 0.000000043 -0.000000202 41 1 0.000000588 0.000000884 0.000000342 42 1 0.000000739 0.000001038 0.000000377 43 1 0.000000296 0.000000325 0.000000077 44 1 -0.000000561 -0.000000203 0.000000091 45 1 -0.000000582 -0.000000294 0.000000158 46 1 0.000000865 0.000000085 -0.000000491 47 1 0.000000862 -0.000000346 -0.000000832 48 1 0.000000902 0.000000074 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000692 RMS 0.000000096 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= 1.82D-11 DEPred=-1.90D-11 R=-9.58D-01 Trust test=-9.58D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.52475183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.584151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017048 10.803555 2.800268 3 9 0 2.367689 9.393050 -0.053798 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115167 11.191256 5.098503 6 7 0 2.098571 10.919094 5.979704 7 7 0 2.727745 12.578502 4.577381 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758846 4.215545 11.981485 10 6 0 3.039440 11.775705 5.626275 11 6 0 1.508600 12.177250 4.271048 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335513 4.372090 15 6 0 -1.352995 7.109448 3.452106 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977919 4.697872 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373160 10.060944 22 6 0 0.817165 5.799532 10.912015 23 6 0 2.015258 5.289616 10.393449 24 6 0 2.267998 5.364647 9.017972 25 6 0 1.329337 5.937593 8.174887 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305667 1.964307 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521390 0.047567 30 6 0 -0.809291 10.873659 0.794004 31 6 0 -0.914874 10.437468 2.104077 32 1 0 3.984000 11.826407 6.150797 33 1 0 0.881823 12.566882 3.480842 34 1 0 0.929526 8.011448 5.323502 35 1 0 -2.212377 8.964073 4.134455 36 1 0 -2.732088 7.071791 8.952311 37 1 0 -1.024508 6.785546 10.479750 38 1 0 0.627236 5.750559 11.978824 39 1 0 3.196416 4.971428 8.617807 40 1 0 1.520072 5.990563 7.108871 41 1 0 1.954794 8.699941 2.408057 42 1 0 0.430106 10.843371 -0.980662 43 1 0 -1.602562 11.481860 0.373421 44 1 0 -0.937601 11.088649 4.821833 45 1 0 -0.264828 10.108358 6.138165 46 1 0 -0.464703 6.500486 3.634451 47 1 0 -2.240774 6.497982 3.633345 48 1 0 -1.355299 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431358 3.904225 5.598978 2.832830 0.000000 6 N 5.897990 5.201970 6.229317 3.087740 1.348211 7 N 7.617656 5.368578 5.632456 4.462128 2.190075 8 N 2.554128 5.259444 7.415673 2.773447 4.359413 9 N 9.344968 12.690846 13.175352 9.030894 10.150124 10 C 7.183256 5.873624 6.196089 4.046337 2.079170 11 C 6.594923 4.059609 5.214796 3.773705 1.345978 12 C 4.082266 3.014363 5.819784 2.420189 1.442809 13 C 4.030444 2.884040 4.877268 1.400384 2.493499 14 C 2.843845 3.001301 5.875587 2.435920 3.841393 15 C 3.714108 3.809500 5.599080 2.948701 5.046147 16 C 1.736434 4.219197 7.160983 2.936183 4.251362 17 C 1.713962 6.321448 9.527365 4.987028 5.904089 18 C 2.541438 6.340806 8.784344 4.085921 5.319628 19 C 8.185959 11.573504 12.272713 7.996029 9.149158 20 C 3.980823 7.627107 9.487871 4.765583 6.028472 21 C 4.697831 8.716320 10.843322 6.088775 7.024694 22 C 6.071533 9.943514 11.643305 6.976331 7.934509 23 C 6.761467 10.213688 11.229752 6.781303 7.979722 24 C 6.292357 9.306083 9.926478 5.622819 7.116223 25 C 4.977433 7.985137 8.984966 4.484020 6.091878 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585880 4.077848 1.340745 4.028136 4.679482 29 C 7.827601 3.615557 2.348916 4.940199 5.158384 30 C 6.911243 2.342795 3.606130 4.791649 4.725792 31 C 5.591022 1.354064 4.064782 3.681009 3.695382 32 H 7.961156 6.948731 6.857892 4.775339 3.121049 33 H 6.793461 3.460630 4.977418 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280768 6.221133 3.353832 4.118529 36 H 2.449562 7.230836 10.606883 6.051084 6.828118 37 H 4.422073 8.723760 11.369332 6.589985 7.276422 38 H 6.770050 10.806059 12.691766 7.998579 8.785106 39 H 7.118073 9.748727 9.769046 5.809889 7.443343 40 H 4.919143 7.364793 7.974910 3.631103 5.590415 41 H 6.557861 4.511602 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127526 43 H 7.349188 2.553719 4.506500 5.761039 5.458654 44 H 4.156927 2.309375 6.129582 3.357636 2.073868 45 H 3.483348 3.833423 6.766255 2.730058 2.039105 46 H 4.209360 4.649951 5.476546 2.608508 5.161663 47 H 3.466513 4.391130 6.573764 3.933046 5.952801 48 H 4.608320 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409654 6.401539 0.000000 9 N 9.149615 11.217084 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902639 0.000000 11 C 2.202392 1.319530 5.646979 11.309430 2.083591 12 C 2.426119 3.598539 3.370295 10.045094 3.464987 13 C 3.299052 4.401208 2.971501 10.015629 4.285089 14 C 4.598565 5.887869 2.477496 10.048367 5.715638 15 C 5.728478 6.915868 3.170395 10.356442 6.767159 16 C 4.683770 6.410883 1.303407 8.889195 5.954829 17 C 5.986428 8.013298 2.305159 7.757095 7.302854 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212913 10.341310 6.483990 1.162038 9.051971 20 C 5.586513 7.825188 2.460863 5.391117 6.800056 21 C 6.496890 8.754488 3.730215 4.829993 7.667246 22 C 7.223546 9.472716 4.874596 3.508029 8.282041 23 C 7.153957 9.352119 5.086559 2.591445 8.114447 24 C 6.333377 8.483508 4.247804 3.510765 7.293860 25 C 5.497808 7.681097 2.867049 4.833027 6.595712 26 C 4.046123 4.374290 4.428893 11.355115 4.672012 27 C 4.424966 4.466758 5.189292 11.529598 4.794664 28 C 5.516530 5.054148 6.538651 12.845462 5.653720 29 C 6.208649 5.531392 7.209826 13.931132 6.336008 30 C 5.945520 5.452619 6.688142 13.797032 6.243176 31 C 4.932880 4.895910 5.361836 12.574545 5.461992 32 H 2.099365 2.149293 6.311793 9.590247 1.081614 33 H 3.231098 2.147082 6.148221 12.258998 3.143907 34 H 3.201823 4.964702 1.937983 8.169618 4.325857 35 H 5.080485 6.137189 3.321331 10.944401 6.141041 36 H 6.853714 8.903575 3.348550 7.711436 8.154744 37 H 6.862234 9.081613 4.070837 5.633878 8.060619 38 H 8.054069 10.286608 5.833977 3.487586 9.081630 39 H 6.598452 8.626254 4.888261 3.493139 7.434520 40 H 5.089214 7.160157 2.518057 5.648466 6.162340 41 H 4.207372 4.510727 4.934046 10.724502 4.581889 42 H 7.157947 6.259526 8.283498 14.934050 7.164460 43 H 6.741328 6.134123 7.447120 14.706841 7.016195 44 H 3.253883 3.964111 4.089458 10.979836 4.115340 45 H 2.503609 4.182481 2.757610 9.222776 3.736343 46 H 5.620916 6.929872 2.987796 9.629761 6.638849 47 H 6.624315 7.908862 3.466985 10.530736 7.727016 48 H 6.082185 6.931863 4.177759 11.319915 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347428 8.967278 8.931532 8.917520 9.256026 20 C 7.363531 5.360687 5.283151 4.931260 5.474571 21 C 8.356876 6.405031 6.528721 6.143628 6.764496 22 C 9.233408 7.485459 7.595813 7.341334 7.878814 23 C 9.229301 7.676557 7.630752 7.540171 7.927114 24 C 8.337958 6.830263 6.598513 6.595055 6.865477 25 C 7.362433 5.630390 5.342185 5.233175 5.556330 26 C 3.298432 2.513575 1.523527 2.534454 2.996352 27 C 3.698461 3.578583 2.531647 3.620542 3.664088 28 C 4.368061 4.719045 3.806485 4.768240 4.659180 29 C 4.692148 5.078042 4.349578 5.121793 5.098811 30 C 4.377419 4.391276 3.848007 4.420005 4.640087 31 C 3.687252 3.108495 2.562034 3.122625 3.617299 32 H 3.127964 4.450962 5.212206 6.617682 7.616833 33 H 1.081244 2.861084 3.568698 4.865851 5.897358 34 H 4.335539 2.645420 1.922152 2.490589 3.086362 35 H 4.918215 2.741259 2.168083 1.093867 2.154942 36 H 8.121784 5.739938 5.873584 4.948500 5.670588 37 H 8.604365 6.557604 6.819645 6.309625 7.042768 38 H 10.074174 8.348327 8.558676 8.273506 8.858488 39 H 8.582943 7.287371 6.940357 7.071511 7.207824 40 H 6.806502 5.139093 4.622458 4.606710 4.783131 41 H 3.970077 3.816286 2.721735 3.860953 3.815911 42 H 5.524748 6.125766 5.433380 6.173121 6.063915 43 H 5.035314 5.072335 4.697069 5.094411 5.353371 44 H 2.733553 1.091619 2.187424 2.819838 4.228800 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171882 1.093110 48 H 5.861842 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125459 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982841 8.551298 12.920846 9.549410 30 C 5.867104 8.209149 7.960237 12.736002 9.093679 31 C 4.524966 6.847025 6.606917 11.493037 7.764078 32 H 6.734761 7.891971 7.003003 8.833046 7.088822 33 H 5.726391 7.627602 7.211633 11.268010 8.068060 34 H 2.449426 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740047 2.728141 4.582628 2.161683 38 H 6.864454 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049922 9.628216 13.939480 10.620298 43 H 6.511045 8.766980 8.659812 13.627682 9.867902 44 H 3.387557 5.143018 5.010747 9.886222 6.130932 45 H 2.546514 3.913560 3.528523 8.130973 4.476561 46 H 2.764270 4.797624 4.187032 8.566513 5.081472 47 H 2.690367 4.481640 4.391713 9.422108 5.575193 48 H 3.434141 5.704553 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080043 9.037085 7.928980 6.716763 27 C 8.706948 9.616767 9.374745 8.153612 7.066765 28 C 10.089810 11.000317 10.734776 9.492240 8.429265 29 C 10.846835 11.857039 11.718215 10.530614 9.386348 30 C 10.325531 11.435308 11.459012 10.365933 9.133231 31 C 8.970764 10.103969 10.188216 9.146919 7.882899 32 H 7.861684 8.307904 8.037766 7.274593 6.769217 33 H 9.091097 10.051047 10.100862 9.189858 8.135220 34 H 5.119819 6.011379 5.855898 4.737738 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249268 5.271652 5.283891 4.287886 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410348 6.424803 42 H 11.924510 12.923850 12.756461 11.548460 10.425898 43 H 11.052967 12.214987 12.322072 11.275185 10.009885 44 H 7.096858 8.254955 8.566858 7.787660 6.550981 45 H 5.418782 6.521223 6.821034 6.100106 4.907635 46 H 6.437412 7.422767 7.300717 6.143296 4.914366 47 H 6.772031 7.925773 8.079168 7.113908 5.803907 48 H 7.827755 8.929296 8.928939 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636815 6.471276 7.242277 7.251110 33 H 3.123101 3.608477 4.018150 4.037124 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994118 5.048803 4.095581 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338176 9.148756 10.518067 11.161002 10.515354 38 H 10.058892 10.640908 12.026472 12.853652 12.385878 39 H 8.153812 8.194054 9.479230 10.610482 10.587441 40 H 5.895930 6.129912 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035603 45 H 3.459159 4.487458 5.711461 6.131593 5.426065 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409024 48 H 2.663566 3.188116 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956626 4.914230 0.000000 35 H 2.824331 7.117140 4.793905 3.491832 0.000000 36 H 7.844002 8.692565 8.555312 5.240098 5.202170 37 H 9.137858 8.320773 9.275918 5.648714 6.813206 38 H 11.038834 9.063647 10.896916 7.035361 8.940034 39 H 9.445050 7.327834 9.457096 5.023241 8.080637 40 H 7.124036 6.406709 7.537767 2.760482 5.623175 41 H 3.368442 5.282099 4.153959 3.166231 4.518356 42 H 3.389593 8.028339 4.804119 6.929047 6.056310 43 H 2.135144 8.044033 4.123773 6.554277 4.566892 44 H 2.794772 5.150979 2.700691 3.634144 2.571258 45 H 4.099358 4.583055 3.797435 2.546996 3.019469 46 H 4.247886 7.381626 6.215939 2.660786 3.061639 47 H 4.429020 8.571901 6.826816 3.898463 2.516648 48 H 3.068107 7.874336 5.718268 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814385 10.102517 7.348770 5.443102 42 H 11.085497 12.244300 13.925655 11.587182 9.496226 43 H 9.711946 11.159185 13.134124 11.549277 9.234256 44 H 6.034583 7.108887 9.064571 8.301801 6.104194 45 H 4.819495 5.519743 7.341628 6.672097 4.591773 46 H 5.809222 6.874064 8.448863 6.369901 4.033727 47 H 5.372341 6.959544 8.856136 7.532480 5.145942 48 H 6.701113 8.107870 9.919504 8.081770 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563339 7.190331 6.075221 1.773788 0.000000 46 H 3.492222 6.400047 6.061611 4.762851 4.396053 47 H 4.894154 6.877867 5.989445 4.917823 4.818018 48 H 3.550420 5.136697 4.551164 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153628594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2739 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1281 220. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000215 -0.000001000 -0.000000807 2 9 -0.000000060 -0.000000107 -0.000000179 3 9 0.000000825 0.000001396 0.000000602 4 8 0.000000090 0.000000373 0.000000147 5 7 0.000000417 -0.000000797 -0.000000298 6 7 -0.000001249 0.000001069 0.000001763 7 7 -0.000000382 -0.000000183 0.000000021 8 7 0.000000113 -0.000000408 -0.000000148 9 7 -0.000000180 -0.000000177 0.000000086 10 6 -0.000001214 0.000000552 0.000001039 11 6 -0.000001368 0.000002118 0.000002038 12 6 -0.000000239 -0.000000183 0.000000069 13 6 0.000000139 -0.000000097 0.000000087 14 6 0.000000240 -0.000000326 -0.000000377 15 6 0.000000725 -0.000000134 -0.000000622 16 6 0.000000081 -0.000000428 -0.000000369 17 6 -0.000000079 -0.000001023 -0.000000676 18 6 -0.000000031 -0.000000683 -0.000000642 19 6 -0.000000492 -0.000000215 -0.000000274 20 6 -0.000000164 -0.000000539 -0.000000428 21 6 -0.000000374 -0.000000866 -0.000000398 22 6 -0.000000445 -0.000000728 -0.000000332 23 6 -0.000000093 -0.000000372 -0.000000165 24 6 0.000000049 -0.000000069 -0.000000061 25 6 0.000000118 -0.000000186 -0.000000167 26 6 0.000000340 0.000000348 0.000000122 27 6 0.000000561 0.000000751 0.000000249 28 6 0.000000767 0.000000957 0.000000298 29 6 0.000000557 0.000000865 0.000000370 30 6 0.000000372 0.000000478 0.000000084 31 6 0.000000171 0.000000218 -0.000000044 32 1 -0.000000940 0.000000725 0.000001219 33 1 -0.000000576 0.000000473 0.000000788 34 1 0.000000095 0.000000215 0.000000001 35 1 0.000000196 -0.000000463 -0.000000411 36 1 -0.000000392 -0.000001299 -0.000000834 37 1 -0.000000605 -0.000001149 -0.000000538 38 1 -0.000000667 -0.000000958 -0.000000394 39 1 0.000000218 0.000000235 0.000000014 40 1 0.000000305 0.000000024 -0.000000110 41 1 0.000000561 0.000000877 0.000000368 42 1 0.000000733 0.000001036 0.000000388 43 1 0.000000314 0.000000322 0.000000060 44 1 -0.000000410 -0.000000228 0.000000222 45 1 -0.000000450 -0.000000203 0.000000099 46 1 0.000000876 0.000000094 -0.000000468 47 1 0.000000877 -0.000000355 -0.000000855 48 1 0.000000884 0.000000051 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001001 RMS 0.000000133 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= 1.32D-11 DEPred=-3.58D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.17615508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Quartic linear search produced a step of -0.56938. Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 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0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91282 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 -0.00000 0.00000 -0.01428 D106 3.12416 -0.00000 -0.00000 0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.725641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686266 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367688 9.393049 -0.053798 4 8 0 1.083266 8.432205 4.456984 5 7 0 1.115168 11.191256 5.098503 6 7 0 2.098569 10.919097 5.979709 7 7 0 2.727751 12.578492 4.577375 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758847 4.215548 11.981486 10 6 0 3.039442 11.775700 5.626273 11 6 0 1.508601 12.177251 4.271049 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352996 7.109448 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977919 4.697874 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373154 10.060943 22 6 0 0.817162 5.799526 10.912015 23 6 0 2.015258 5.289618 10.393449 24 6 0 2.268001 5.364655 9.017973 25 6 0 1.329341 5.937600 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826398 6.150793 33 1 0 0.881824 12.566884 3.480843 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071788 8.952311 37 1 0 -1.024514 6.785534 10.479749 38 1 0 0.627230 5.750548 11.978823 39 1 0 3.196422 4.971441 8.617809 40 1 0 1.520078 5.990575 7.108873 41 1 0 1.954793 8.699940 2.408057 42 1 0 0.430106 10.843371 -0.980662 43 1 0 -1.602562 11.481861 0.373420 44 1 0 -0.937600 11.088650 4.821834 45 1 0 -0.264827 10.108359 6.138165 46 1 0 -0.464705 6.500486 3.634451 47 1 0 -2.240775 6.497983 3.633345 48 1 0 -1.355301 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904226 5.598979 2.832830 0.000000 6 N 5.897991 5.201972 6.229322 3.087744 1.348211 7 N 7.617658 5.368579 5.632447 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690848 13.175352 9.030894 10.150123 10 C 7.183257 5.873625 6.196086 4.046334 2.079170 11 C 6.594925 4.059611 5.214799 3.773706 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541438 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272712 7.996029 9.149157 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716324 10.843323 6.088777 7.024698 22 C 6.071533 9.943517 11.643307 6.976333 7.934512 23 C 6.761467 10.213689 11.229752 6.781303 7.979721 24 C 6.292358 9.306083 9.926476 5.622818 7.116218 25 C 4.977433 7.985137 8.984964 4.484017 6.091872 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961157 6.948731 6.857887 4.775334 3.121048 33 H 6.793464 3.460632 4.977420 4.253117 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723765 11.369335 6.589988 7.276429 38 H 6.770049 10.806063 12.691768 7.998582 8.785112 39 H 7.118073 9.748725 9.769042 5.809885 7.443334 40 H 4.919144 7.364791 7.974906 3.631098 5.590405 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156929 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833425 6.766255 2.730058 2.039104 46 H 4.209359 4.649951 5.476545 2.608508 5.161663 47 H 3.466511 4.391131 6.573764 3.933045 5.952802 48 H 4.608319 3.474441 4.879195 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149613 11.217079 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902635 0.000000 11 C 2.202392 1.319529 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048368 5.715636 15 C 5.728481 6.915864 3.170396 10.356443 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986428 8.013299 2.305159 7.757095 7.302855 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212911 10.341306 6.483990 1.162038 9.051967 20 C 5.586512 7.825186 2.460863 5.391117 6.800053 21 C 6.496893 8.754492 3.730215 4.829993 7.667250 22 C 7.223548 9.472719 4.874596 3.508028 8.282044 23 C 7.153956 9.352116 5.086559 2.591445 8.114443 24 C 6.333371 8.483498 4.247803 3.510765 7.293850 25 C 5.497802 7.681087 2.867049 4.833027 6.595703 26 C 4.046126 4.374286 4.428894 11.355116 4.672010 27 C 4.424971 4.466751 5.189292 11.529599 4.794662 28 C 5.516535 5.054140 6.538651 12.845462 5.653718 29 C 6.208653 5.531387 7.209827 13.931133 6.336006 30 C 5.945524 5.452616 6.688143 13.797032 6.243176 31 C 4.932883 4.895908 5.361837 12.574546 5.461991 32 H 2.099364 2.149293 6.311789 9.590241 1.081614 33 H 3.231099 2.147082 6.148221 12.258996 3.143907 34 H 3.201826 4.964697 1.937981 8.169619 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853714 8.903578 3.348550 7.711436 8.154745 37 H 6.862241 9.081623 4.070838 5.633878 8.060628 38 H 8.054074 10.286615 5.833978 3.487586 9.081636 39 H 6.598444 8.626238 4.888260 3.493139 7.434505 40 H 5.089204 7.160141 2.518056 5.648465 6.162324 41 H 4.207378 4.510718 4.934045 10.724501 4.581886 42 H 7.157952 6.259521 8.283498 14.934050 7.164458 43 H 6.741331 6.134122 7.447121 14.706842 7.016196 44 H 3.253882 3.964113 4.089458 10.979834 4.115340 45 H 2.503606 4.182481 2.757608 9.222774 3.736342 46 H 5.620919 6.929866 2.987797 9.629762 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082189 6.931859 4.177760 11.319916 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814264 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347426 8.967277 8.931532 8.917520 9.256027 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356880 6.405034 6.528724 6.143629 6.764495 22 C 9.233411 7.485462 7.595815 7.341335 7.878814 23 C 9.229300 7.676556 7.630753 7.540171 7.927115 24 C 8.337952 6.830260 6.598512 6.595055 6.865479 25 C 7.362427 5.630386 5.342184 5.233175 5.556332 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121786 5.739939 5.873585 4.948500 5.670587 37 H 8.604373 6.557610 6.819649 6.309626 7.042767 38 H 10.074180 8.348331 8.558679 8.273507 8.858487 39 H 8.582934 7.287365 6.940354 7.071511 7.207826 40 H 6.806493 5.139086 4.622454 4.606710 4.783134 41 H 3.970078 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063916 43 H 5.035317 5.072337 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874839 8.755639 29 C 6.573442 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891971 7.003001 8.833040 7.088819 33 H 5.726392 7.627604 7.211634 11.268009 8.068060 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659814 13.627683 9.867903 44 H 3.387557 5.143019 5.010747 9.886221 6.130931 45 H 2.546514 3.913562 3.528523 8.130972 4.476560 46 H 2.764271 4.797624 4.187032 8.566514 5.081472 47 H 2.690367 4.481639 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400857 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080046 9.037086 7.928979 6.716762 27 C 8.706950 9.616769 9.374745 8.153611 7.066763 28 C 10.089812 11.000319 10.734776 9.492239 8.429263 29 C 10.846837 11.857042 11.718215 10.530612 9.386346 30 C 10.325534 11.435311 11.459012 10.365932 9.133230 31 C 8.970767 10.103972 10.188217 9.146919 7.882898 32 H 7.861687 8.307907 8.037761 7.274580 6.769205 33 H 9.091101 10.051051 10.100861 9.189853 8.135215 34 H 5.119821 6.011381 5.855898 4.737737 3.548394 35 H 6.800501 8.070178 8.399377 7.541774 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683343 7.410346 6.424800 42 H 11.924513 12.923852 12.756461 11.548459 10.425896 43 H 11.052970 12.214990 12.322073 11.275184 10.009885 44 H 7.096861 8.254957 8.566857 7.787656 6.550977 45 H 5.418786 6.521225 6.821033 6.100102 4.907630 46 H 6.437412 7.422767 7.300718 6.143298 4.914368 47 H 6.772029 7.925771 8.079169 7.113910 5.803910 48 H 7.827755 8.929296 8.928940 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471272 7.242275 7.251109 33 H 3.123102 3.608479 4.018152 4.037127 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338180 9.148760 10.518071 11.161006 10.515358 38 H 10.058895 10.640911 12.026475 12.853655 12.385882 39 H 8.153810 8.194050 9.479227 10.610480 10.587438 40 H 5.895926 6.129908 7.470287 8.476708 8.315531 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844003 8.692567 8.555314 5.240097 5.202169 37 H 9.137863 8.320782 9.275926 5.648717 6.813207 38 H 11.038838 9.063654 10.896922 7.035364 8.940035 39 H 9.445048 7.327816 9.457088 5.023238 8.080636 40 H 7.124034 6.406691 7.537759 2.760477 5.623174 41 H 3.368442 5.282093 4.153960 3.166231 4.518356 42 H 3.389593 8.028337 4.804121 6.929047 6.056312 43 H 2.135144 8.044033 4.123776 6.554277 4.566894 44 H 2.794775 5.150979 2.700692 3.634143 2.571259 45 H 4.099360 4.583054 3.797435 2.546995 3.019469 46 H 4.247886 7.381621 6.215940 2.660785 3.061638 47 H 4.429021 8.571897 6.826818 3.898463 2.516649 48 H 3.068107 7.874332 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814388 10.102520 7.348766 5.443098 42 H 11.085498 12.244304 13.925659 11.587179 9.496223 43 H 9.711948 11.159190 13.134128 11.549275 9.234254 44 H 6.034584 7.108893 9.064575 8.301795 6.104187 45 H 4.819497 5.519750 7.341632 6.672091 4.591765 46 H 5.809221 6.874063 8.448862 6.369905 4.033731 47 H 5.372340 6.959541 8.856134 7.532484 5.145947 48 H 6.701112 8.107869 9.919503 8.081773 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550421 5.136697 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152891229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000134 -0.000001002 -0.000000758 2 9 -0.000000042 -0.000000155 -0.000000114 3 9 0.000000891 0.000001373 0.000000561 4 8 0.000000216 0.000000342 0.000000150 5 7 -0.000000555 0.000000171 0.000000598 6 7 -0.000000712 0.000000374 0.000000733 7 7 -0.000000777 0.000000716 0.000001132 8 7 0.000000059 -0.000000378 -0.000000328 9 7 -0.000000269 -0.000000176 0.000000013 10 6 -0.000000862 0.000000646 0.000001044 11 6 -0.000000669 0.000000522 0.000000828 12 6 -0.000000393 -0.000000039 0.000000216 13 6 0.000000114 0.000000082 0.000000033 14 6 0.000000264 -0.000000250 -0.000000372 15 6 0.000000756 -0.000000102 -0.000000568 16 6 0.000000116 -0.000000507 -0.000000437 17 6 -0.000000201 -0.000001029 -0.000000683 18 6 -0.000000087 -0.000000646 -0.000000530 19 6 -0.000000173 -0.000000305 -0.000000006 20 6 -0.000000148 -0.000000558 -0.000000361 21 6 -0.000000415 -0.000000827 -0.000000455 22 6 -0.000000493 -0.000000707 -0.000000313 23 6 -0.000000215 -0.000000355 -0.000000178 24 6 0.000000060 -0.000000083 -0.000000164 25 6 0.000000058 -0.000000161 -0.000000218 26 6 0.000000284 0.000000364 0.000000133 27 6 0.000000528 0.000000753 0.000000284 28 6 0.000000690 0.000000988 0.000000364 29 6 0.000000600 0.000000847 0.000000320 30 6 0.000000377 0.000000451 0.000000124 31 6 0.000000214 0.000000221 0.000000025 32 1 -0.000000963 0.000000789 0.000001256 33 1 -0.000000613 0.000000459 0.000000730 34 1 0.000000153 0.000000174 0.000000026 35 1 0.000000156 -0.000000416 -0.000000449 36 1 -0.000000354 -0.000001301 -0.000000853 37 1 -0.000000580 -0.000001120 -0.000000549 38 1 -0.000000633 -0.000000948 -0.000000360 39 1 0.000000245 0.000000192 0.000000021 40 1 0.000000287 0.000000021 -0.000000147 41 1 0.000000577 0.000000878 0.000000361 42 1 0.000000736 0.000001035 0.000000388 43 1 0.000000305 0.000000322 0.000000072 44 1 -0.000000507 -0.000000211 0.000000150 45 1 -0.000000524 -0.000000258 0.000000122 46 1 0.000000869 0.000000093 -0.000000480 47 1 0.000000872 -0.000000346 -0.000000840 48 1 0.000000893 0.000000064 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000545 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 0.000000017 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= -2.14D-11 DEPred=-4.73D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.28577731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 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2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11785 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00000 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-0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-1.068164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017049 10.803554 2.800266 3 9 0 2.367691 9.393053 -0.053797 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115165 11.191256 5.098503 6 7 0 2.098569 10.919097 5.979707 7 7 0 2.727745 12.578498 4.577376 8 7 0 -0.485001 7.382053 6.489157 9 7 0 3.758845 4.215545 11.981486 10 6 0 3.039439 11.775703 5.626271 11 6 0 1.508594 12.177256 4.271052 12 6 0 -0.112516 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335511 4.372090 15 6 0 -1.352993 7.109446 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279772 8.045878 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977918 4.697871 11.268852 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112206 6.373163 10.060944 22 6 0 0.817166 5.799535 10.912016 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267996 5.364642 9.017971 25 6 0 1.329336 5.937589 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305669 1.964308 28 6 0 1.282525 9.740937 0.652594 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826402 6.150790 33 1 0 0.881816 12.566889 3.480848 34 1 0 0.929526 8.011448 5.323502 35 1 0 -2.212378 8.964071 4.134454 36 1 0 -2.732087 7.071792 8.952312 37 1 0 -1.024504 6.785553 10.479750 38 1 0 0.627238 5.750565 11.978825 39 1 0 3.196412 4.971420 8.617806 40 1 0 1.520070 5.990556 7.108870 41 1 0 1.954795 8.699942 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937602 11.088648 4.821835 45 1 0 -0.264827 10.108357 6.138165 46 1 0 -0.464702 6.500485 3.634451 47 1 0 -2.240772 6.497981 3.633344 48 1 0 -1.355297 7.415905 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431357 3.904226 5.598978 2.832831 0.000000 6 N 5.897989 5.201971 6.229318 3.087743 1.348211 7 N 7.617655 5.368577 5.632448 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344968 12.690848 13.175353 9.030894 10.150125 10 C 7.183255 5.873624 6.196083 4.046335 2.079170 11 C 6.594920 4.059610 5.214801 3.773710 1.345978 12 C 4.082265 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714109 3.809501 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321449 9.527365 4.987027 5.904087 18 C 2.541438 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272713 7.996030 9.149159 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716320 10.843321 6.088774 7.024691 22 C 6.071533 9.943514 11.643305 6.976330 7.934506 23 C 6.761467 10.213689 11.229753 6.781304 7.979723 24 C 6.292357 9.306086 9.926480 5.622821 7.116227 25 C 4.977433 7.985140 8.984967 4.484021 6.091882 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591022 1.354064 4.064782 3.681010 3.695383 32 H 7.961156 6.948730 6.857882 4.775334 3.121048 33 H 6.793459 3.460630 4.977427 4.253122 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828116 37 H 4.422073 8.723759 11.369330 6.589982 7.276416 38 H 6.770050 10.806059 12.691764 7.998577 8.785102 39 H 7.118072 9.748730 9.769048 5.809892 7.443349 40 H 4.919143 7.364797 7.974913 3.631107 5.590421 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349189 2.553719 4.506499 5.761040 5.458654 44 H 4.156924 2.309378 6.129584 3.357636 2.073868 45 H 3.483347 3.833426 6.766255 2.730058 2.039105 46 H 4.209361 4.649952 5.476547 2.608507 5.161664 47 H 3.466515 4.391131 6.573765 3.933045 5.952802 48 H 4.608321 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401538 0.000000 9 N 9.149617 11.217085 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902641 0.000000 11 C 2.202392 1.319529 5.646980 11.309432 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715636 15 C 5.728480 6.915865 3.170395 10.356441 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986426 8.013297 2.305159 7.757095 7.302853 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212915 10.341312 6.483990 1.162038 9.051973 20 C 5.586514 7.825188 2.460862 5.391117 6.800056 21 C 6.496887 8.754486 3.730214 4.829993 7.667244 22 C 7.223544 9.472714 4.874596 3.508029 8.282040 23 C 7.153959 9.352120 5.086559 2.591445 8.114448 24 C 6.333382 8.483512 4.247804 3.510765 7.293864 25 C 5.497814 7.681100 2.867050 4.833027 6.595716 26 C 4.046124 4.374286 4.428894 11.355116 4.672009 27 C 4.424968 4.466751 5.189293 11.529599 4.794659 28 C 5.516532 5.054140 6.538651 12.845463 5.653714 29 C 6.208650 5.531385 7.209827 13.931133 6.336003 30 C 5.945521 5.452614 6.688143 13.797033 6.243173 31 C 4.932881 4.895906 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311792 9.590248 1.081614 33 H 3.231099 2.147082 6.148222 12.259000 3.143907 34 H 3.201826 4.964700 1.937982 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853712 8.903574 3.348550 7.711435 8.154743 37 H 6.862228 9.081608 4.070837 5.633878 8.060614 38 H 8.054065 10.286605 5.833977 3.487586 9.081627 39 H 6.598461 8.626260 4.888261 3.493139 7.434527 40 H 5.089223 7.160163 2.518058 5.648466 6.162347 41 H 4.207374 4.510720 4.934046 10.724502 4.581884 42 H 7.157948 6.259519 8.283499 14.934050 7.164454 43 H 6.741329 6.134119 7.447121 14.706843 7.016193 44 H 3.253882 3.964112 4.089457 10.979834 4.115340 45 H 2.503607 4.182481 2.757609 9.222774 3.736343 46 H 5.620918 6.929868 2.987795 9.629761 6.638847 47 H 6.624317 7.908859 3.466985 10.530736 7.727014 48 H 6.082187 6.931860 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519972 1.503001 2.479399 17 C 7.201069 4.781590 4.814262 3.912139 4.671088 18 C 6.654101 4.379649 4.269152 3.668531 4.344413 19 C 10.347430 8.967278 8.931532 8.917520 9.256026 20 C 7.363532 5.360686 5.283151 4.931260 5.474570 21 C 8.356873 6.405028 6.528720 6.143627 6.764496 22 C 9.233406 7.485457 7.595812 7.341334 7.878814 23 C 9.229303 7.676556 7.630753 7.540171 7.927114 24 C 8.337963 6.830265 6.598515 6.595056 6.865476 25 C 7.362438 5.630392 5.342187 5.233176 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578584 2.531648 3.620543 3.664089 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121794 5.098813 30 C 4.377422 4.391278 3.848008 4.420006 4.640089 31 C 3.687254 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335542 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121781 5.739936 5.873583 4.948500 5.670589 37 H 8.604358 6.557598 6.819642 6.309624 7.042769 38 H 10.074170 8.348323 8.558674 8.273505 8.858488 39 H 8.582952 7.287374 6.940360 7.071512 7.207823 40 H 6.806512 5.139097 4.622462 4.606711 4.783130 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524751 6.125767 5.433381 6.173122 6.063917 43 H 5.035315 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874840 8.755639 29 C 6.573442 8.982842 8.551298 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734760 7.891970 7.003003 8.833048 7.088822 33 H 5.726391 7.627599 7.211633 11.268012 8.068061 34 H 2.449425 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143014 5.010744 9.886221 6.130929 45 H 2.546513 3.913558 3.528521 8.130972 4.476559 46 H 2.764271 4.797625 4.187032 8.566512 5.081472 47 H 2.690368 4.481642 4.391714 9.422108 5.575193 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037086 7.928982 6.716765 27 C 8.706947 9.616766 9.374745 8.153614 7.066767 28 C 10.089809 11.000316 10.734777 9.492242 8.429267 29 C 10.846834 11.857039 11.718215 10.530616 9.386350 30 C 10.325531 11.435308 11.459013 10.365935 9.133233 31 C 8.970764 10.103969 10.188217 9.146922 7.882901 32 H 7.861682 8.307903 8.037767 7.274596 6.769220 33 H 9.091093 10.051045 10.100864 9.189863 8.135225 34 H 5.119818 6.011378 5.855898 4.737740 3.548398 35 H 6.800500 8.070177 8.399377 7.541775 6.166718 36 H 2.929321 4.249267 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683344 7.410350 6.424804 42 H 11.924510 12.923850 12.756461 11.548462 10.425900 43 H 11.052967 12.214987 12.322073 11.275187 10.009887 44 H 7.096854 8.254952 8.566857 7.787661 6.550982 45 H 5.418778 6.521219 6.821033 6.100107 4.907636 46 H 6.437412 7.422767 7.300716 6.143295 4.914364 47 H 6.772032 7.925773 8.079168 7.113906 5.803906 48 H 7.827755 8.929296 8.928939 7.816089 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471267 7.242270 7.251105 33 H 3.123106 3.608485 4.018158 4.037131 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338174 9.148754 10.518065 11.161000 10.515352 38 H 10.058891 10.640907 12.026471 12.853651 12.385877 39 H 8.153816 8.194057 9.479233 10.610485 10.587444 40 H 5.895933 6.129915 7.470294 8.476714 8.315537 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006115 4.725824 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956623 4.914234 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844002 8.692565 8.555308 5.240097 5.202169 37 H 9.137857 8.320769 9.275911 5.648712 6.813205 38 H 11.038833 9.063645 10.896912 7.035360 8.940033 39 H 9.445054 7.327840 9.457105 5.023244 8.080638 40 H 7.124040 6.406714 7.537776 2.760486 5.623176 41 H 3.368442 5.282090 4.153967 3.166231 4.518356 42 H 3.389593 8.028331 4.804125 6.929047 6.056312 43 H 2.135144 8.044029 4.123776 6.554277 4.566894 44 H 2.794775 5.150979 2.700690 3.634143 2.571259 45 H 4.099360 4.583054 3.797434 2.546995 3.019470 46 H 4.247887 7.381621 6.215944 2.660784 3.061638 47 H 4.429021 8.571898 6.826819 3.898462 2.516648 48 H 3.068108 7.874331 5.718274 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301648 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814382 10.102516 7.348773 5.443106 42 H 11.085497 12.244298 13.925654 11.587185 9.496229 43 H 9.711947 11.159183 13.134123 11.549281 9.234259 44 H 6.034579 7.108880 9.064566 8.301804 6.104197 45 H 4.819493 5.519737 7.341624 6.672100 4.591776 46 H 5.809223 6.874064 8.448863 6.369900 4.033725 47 H 5.372343 6.959546 8.856138 7.532478 5.145940 48 H 6.701114 8.107870 9.919504 8.081769 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152659341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000083 -0.000001004 -0.000000761 2 9 -0.000000015 -0.000000162 -0.000000117 3 9 0.000000891 0.000001369 0.000000560 4 8 0.000000230 0.000000374 0.000000136 5 7 -0.000000575 0.000000298 0.000000609 6 7 -0.000000680 0.000000321 0.000000727 7 7 -0.000000866 0.000000727 0.000001103 8 7 0.000000095 -0.000000372 -0.000000315 9 7 -0.000000246 -0.000000199 0.000000038 10 6 -0.000000851 0.000000640 0.000001106 11 6 -0.000000626 0.000000470 0.000000732 12 6 -0.000000424 -0.000000019 0.000000216 13 6 0.000000124 0.000000057 0.000000035 14 6 0.000000260 -0.000000254 -0.000000369 15 6 0.000000751 -0.000000093 -0.000000568 16 6 0.000000019 -0.000000472 -0.000000492 17 6 -0.000000206 -0.000001037 -0.000000710 18 6 -0.000000099 -0.000000656 -0.000000466 19 6 -0.000000344 -0.000000183 -0.000000167 20 6 -0.000000137 -0.000000557 -0.000000395 21 6 -0.000000383 -0.000000856 -0.000000389 22 6 -0.000000399 -0.000000762 -0.000000343 23 6 -0.000000168 -0.000000384 -0.000000162 24 6 0.000000060 -0.000000087 -0.000000028 25 6 0.000000103 -0.000000183 -0.000000180 26 6 0.000000262 0.000000366 0.000000124 27 6 0.000000525 0.000000755 0.000000289 28 6 0.000000705 0.000000984 0.000000357 29 6 0.000000597 0.000000843 0.000000321 30 6 0.000000365 0.000000456 0.000000141 31 6 0.000000201 0.000000222 0.000000037 32 1 -0.000000945 0.000000790 0.000001266 33 1 -0.000000579 0.000000430 0.000000764 34 1 0.000000142 0.000000168 0.000000035 35 1 0.000000169 -0.000000410 -0.000000450 36 1 -0.000000366 -0.000001303 -0.000000855 37 1 -0.000000604 -0.000001140 -0.000000547 38 1 -0.000000652 -0.000000963 -0.000000400 39 1 0.000000219 0.000000233 0.000000024 40 1 0.000000303 0.000000041 -0.000000159 41 1 0.000000573 0.000000875 0.000000362 42 1 0.000000738 0.000001036 0.000000382 43 1 0.000000309 0.000000320 0.000000072 44 1 -0.000000512 -0.000000216 0.000000162 45 1 -0.000000517 -0.000000269 0.000000116 46 1 0.000000874 0.000000090 -0.000000478 47 1 0.000000874 -0.000000348 -0.000000842 48 1 0.000000890 0.000000065 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 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-11 DEPred=-1.07D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.26542696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.281561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686267 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367686 9.393044 -0.053799 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115170 11.191255 5.098502 6 7 0 2.098569 10.919097 5.979711 7 7 0 2.727757 12.578487 4.577373 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215550 11.981486 10 6 0 3.039444 11.775698 5.626274 11 6 0 1.508606 12.177247 4.271046 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372092 15 6 0 -1.352999 7.109450 3.452108 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182035 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112216 6.373143 10.060942 22 6 0 0.817157 5.799516 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268007 5.364667 9.017975 25 6 0 1.329346 5.937612 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282522 9.740932 0.652592 29 6 0 0.310024 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984005 11.826397 6.150796 33 1 0 0.881832 12.566878 3.480837 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964077 4.134458 36 1 0 -2.732090 7.071787 8.952311 37 1 0 -1.024523 6.785514 10.479747 38 1 0 0.627221 5.750529 11.978821 39 1 0 3.196432 4.971463 8.617811 40 1 0 1.520087 5.990595 7.108876 41 1 0 1.954791 8.699938 2.408056 42 1 0 0.430104 10.843368 -0.980663 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937599 11.088652 4.821835 45 1 0 -0.264825 10.108360 6.138165 46 1 0 -0.464708 6.500488 3.634450 47 1 0 -2.240778 6.497985 3.633348 48 1 0 -1.355306 7.415910 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431363 3.904227 5.598980 2.832829 0.000000 6 N 5.897992 5.201973 6.229327 3.087745 1.348211 7 N 7.617661 5.368581 5.632447 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175351 9.030893 10.150121 10 C 7.183259 5.873627 6.196090 4.046334 2.079170 11 C 6.594928 4.059613 5.214796 3.773702 1.345978 12 C 4.082271 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904093 18 C 2.541439 6.340810 8.784344 4.085920 5.319629 19 C 8.185959 11.573505 12.272711 7.996028 9.149155 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716328 10.843326 6.088781 7.024706 22 C 6.071532 9.943521 11.643309 6.976336 7.934518 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292358 9.306081 9.926472 5.622813 7.116209 25 C 4.977434 7.985134 8.984959 4.484012 6.091863 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948733 6.857893 4.775335 3.121048 33 H 6.793468 3.460633 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828123 37 H 4.422072 8.723773 11.369340 6.589995 7.276444 38 H 6.770049 10.806069 12.691772 7.998586 8.785122 39 H 7.118074 9.748720 9.769034 5.809878 7.443319 40 H 4.919145 7.364785 7.974898 3.631088 5.590387 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156932 2.309379 6.129584 3.357636 2.073869 45 H 3.483354 3.833426 6.766255 2.730057 2.039104 46 H 4.209358 4.649950 5.476543 2.608508 5.161662 47 H 3.466508 4.391131 6.573763 3.933046 5.952802 48 H 4.608317 3.474440 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149610 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915863 3.170397 10.356444 6.767158 16 C 4.683770 6.410881 1.303407 8.889195 5.954827 17 C 5.986429 8.013302 2.305159 7.757095 7.302856 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212909 10.341302 6.483990 1.162038 9.051963 20 C 5.586511 7.825185 2.460863 5.391117 6.800052 21 C 6.496901 8.754500 3.730216 4.829993 7.667258 22 C 7.223554 9.472725 4.874597 3.508028 8.282050 23 C 7.153954 9.352112 5.086559 2.591445 8.114440 24 C 6.333360 8.483485 4.247803 3.510765 7.293838 25 C 5.497791 7.681075 2.867048 4.833027 6.595690 26 C 4.046129 4.374286 4.428894 11.355115 4.672012 27 C 4.424975 4.466750 5.189292 11.529598 4.794665 28 C 5.516540 5.054140 6.538650 12.845461 5.653721 29 C 6.208657 5.531387 7.209826 13.931132 6.336010 30 C 5.945527 5.452618 6.688143 13.797032 6.243179 31 C 4.932885 4.895909 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311787 9.590236 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201827 4.964695 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903581 3.348550 7.711437 8.154747 37 H 6.862255 9.081639 4.070840 5.633877 8.060643 38 H 8.054085 10.286627 5.833979 3.487585 9.081648 39 H 6.598427 8.626217 4.888259 3.493139 7.434484 40 H 5.089184 7.160119 2.518054 5.648465 6.162303 41 H 4.207382 4.510716 4.934045 10.724500 4.581888 42 H 7.157955 6.259522 8.283498 14.934049 7.164462 43 H 6.741334 6.134124 7.447121 14.706842 7.016199 44 H 3.253881 3.964114 4.089458 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736341 46 H 5.620920 6.929863 2.987798 9.629765 6.638846 47 H 6.624318 7.908857 3.466986 10.530737 7.727014 48 H 6.082191 6.931859 4.177761 11.319918 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814264 3.912139 4.671085 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347424 8.967277 8.931532 8.917520 9.256028 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356889 6.405041 6.528728 6.143630 6.764494 22 C 9.233418 7.485468 7.595818 7.341336 7.878813 23 C 9.229298 7.676556 7.630752 7.540171 7.927116 24 C 8.337942 6.830254 6.598508 6.595055 6.865481 25 C 7.362417 5.630380 5.342179 5.233174 5.556334 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719047 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121789 5.739942 5.873586 4.948500 5.670586 37 H 8.604389 6.557623 6.819656 6.309628 7.042765 38 H 10.074192 8.348340 8.558684 8.273508 8.858486 39 H 8.582916 7.287355 6.940348 7.071509 7.207829 40 H 6.806474 5.139073 4.622446 4.606708 4.783139 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734758 7.891971 7.003000 8.833035 7.088817 33 H 5.726392 7.627608 7.211635 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387558 5.143022 5.010749 9.886220 6.130932 45 H 2.546514 3.913565 3.528525 8.130971 4.476561 46 H 2.764271 4.797623 4.187033 8.566516 5.081474 47 H 2.690366 4.481636 4.391712 9.422109 5.575192 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080048 9.037085 7.928975 6.716758 27 C 8.706953 9.616771 9.374744 8.153607 7.066759 28 C 10.089815 11.000321 10.734775 9.492234 8.429259 29 C 10.846840 11.857044 11.718214 10.530608 9.386342 30 C 10.325538 11.435314 11.459012 10.365929 9.133226 31 C 8.970771 10.103975 10.188217 9.146915 7.882895 32 H 7.861695 8.307912 8.037757 7.274566 6.769192 33 H 9.091109 10.051057 10.100859 9.189843 8.135205 34 H 5.119824 6.011383 5.855898 4.737733 3.548389 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683342 7.410341 6.424795 42 H 11.924516 12.923855 12.756460 11.548455 10.425892 43 H 11.052974 12.214993 12.322073 11.275181 10.009881 44 H 7.096868 8.254963 8.566857 7.787651 6.550972 45 H 5.418793 6.521231 6.821033 6.100096 4.907623 46 H 6.437411 7.422767 7.300720 6.143302 4.914372 47 H 6.772026 7.925768 8.079169 7.113913 5.803913 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471277 7.242279 7.251113 33 H 3.123098 3.608472 4.018145 4.037122 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338187 9.148766 10.518077 11.161012 10.515365 38 H 10.058900 10.640915 12.026479 12.853659 12.385886 39 H 8.153803 8.194043 9.479220 10.610473 10.587432 40 H 5.895918 6.129900 7.470280 8.476700 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956622 4.914226 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692567 8.555318 5.240098 5.202169 37 H 9.137870 8.320798 9.275942 5.648723 6.813210 38 H 11.038843 9.063665 10.896933 7.035368 8.940036 39 H 9.445042 7.327793 9.457072 5.023232 8.080635 40 H 7.124027 6.406668 7.537741 2.760467 5.623172 41 H 3.368442 5.282098 4.153953 3.166231 4.518355 42 H 3.389593 8.028342 4.804116 6.929047 6.056312 43 H 2.135144 8.044036 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700695 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019469 46 H 4.247884 7.381622 6.215935 2.660786 3.061638 47 H 4.429021 8.571898 6.826815 3.898462 2.516649 48 H 3.068106 7.874335 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814393 10.102524 7.348759 5.443089 42 H 11.085498 12.244310 13.925663 11.587172 9.496216 43 H 9.711950 11.159197 13.134133 11.549269 9.234247 44 H 6.034587 7.108905 9.064583 8.301786 6.104177 45 H 4.819501 5.519763 7.341642 6.672081 4.591752 46 H 5.809221 6.874061 8.448862 6.369910 4.033737 47 H 5.372337 6.959535 8.856129 7.532489 5.145955 48 H 6.701111 8.107868 9.919503 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400044 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152972370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000012 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2864 881. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000175 -0.000001001 -0.000000757 2 9 -0.000000011 -0.000000167 -0.000000122 3 9 0.000000943 0.000001360 0.000000525 4 8 0.000000249 0.000000294 0.000000124 5 7 -0.000000642 0.000000264 0.000000452 6 7 -0.000000690 0.000000398 0.000000807 7 7 -0.000000813 0.000000729 0.000001130 8 7 0.000000022 -0.000000356 -0.000000355 9 7 -0.000000274 -0.000000165 0.000000000 10 6 -0.000000778 0.000000630 0.000000999 11 6 -0.000000679 0.000000459 0.000000934 12 6 -0.000000382 -0.000000160 0.000000180 13 6 0.000000020 0.000000232 0.000000003 14 6 0.000000284 -0.000000233 -0.000000386 15 6 0.000000767 -0.000000110 -0.000000556 16 6 0.000000192 -0.000000530 -0.000000451 17 6 -0.000000206 -0.000001011 -0.000000718 18 6 -0.000000084 -0.000000682 -0.000000466 19 6 -0.000000071 -0.000000383 0.000000100 20 6 -0.000000147 -0.000000556 -0.000000346 21 6 -0.000000437 -0.000000802 -0.000000537 22 6 -0.000000502 -0.000000702 -0.000000298 23 6 -0.000000270 -0.000000321 -0.000000188 24 6 0.000000047 -0.000000068 -0.000000247 25 6 0.000000034 -0.000000164 -0.000000211 26 6 0.000000292 0.000000345 0.000000119 27 6 0.000000517 0.000000759 0.000000290 28 6 0.000000602 0.000001011 0.000000440 29 6 0.000000636 0.000000838 0.000000288 30 6 0.000000382 0.000000441 0.000000132 31 6 0.000000202 0.000000229 0.000000073 32 1 -0.000000957 0.000000794 0.000001258 33 1 -0.000000595 0.000000453 0.000000752 34 1 0.000000164 0.000000152 0.000000078 35 1 0.000000151 -0.000000426 -0.000000446 36 1 -0.000000332 -0.000001307 -0.000000847 37 1 -0.000000577 -0.000001111 -0.000000546 38 1 -0.000000624 -0.000000949 -0.000000339 39 1 0.000000259 0.000000180 0.000000031 40 1 0.000000276 0.000000026 -0.000000150 41 1 0.000000582 0.000000885 0.000000347 42 1 0.000000734 0.000001035 0.000000390 43 1 0.000000298 0.000000324 0.000000074 44 1 -0.000000488 -0.000000203 0.000000119 45 1 -0.000000540 -0.000000239 0.000000155 46 1 0.000000864 0.000000088 -0.000000486 47 1 0.000000861 -0.000000349 -0.000000841 48 1 0.000000899 0.000000067 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000030 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= -6.82D-12 DEPred=-4.28D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.39202018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 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-0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.881822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973211 6.686266 2 9 0 -2.017049 10.803554 2.800266 3 9 0 2.367691 9.393052 -0.053797 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115165 11.191257 5.098503 6 7 0 2.098569 10.919098 5.979707 7 7 0 2.727745 12.578498 4.577375 8 7 0 -0.485000 7.382053 6.489157 9 7 0 3.758845 4.215544 11.981486 10 6 0 3.039440 11.775704 5.626270 11 6 0 1.508595 12.177255 4.271051 12 6 0 -0.112516 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352993 7.109446 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279772 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977918 4.697870 11.268853 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112207 6.373161 10.060944 22 6 0 0.817165 5.799533 10.912016 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267997 5.364644 9.017972 25 6 0 1.329336 5.937591 8.174887 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305669 1.964308 28 6 0 1.282525 9.740937 0.652593 29 6 0 0.310027 10.521391 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826403 6.150789 33 1 0 0.881816 12.566888 3.480847 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964071 4.134455 36 1 0 -2.732087 7.071792 8.952312 37 1 0 -1.024506 6.785549 10.479750 38 1 0 0.627237 5.750562 11.978825 39 1 0 3.196414 4.971423 8.617807 40 1 0 1.520071 5.990559 7.108871 41 1 0 1.954795 8.699942 2.408057 42 1 0 0.430107 10.843373 -0.980662 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937602 11.088648 4.821835 45 1 0 -0.264827 10.108357 6.138165 46 1 0 -0.464702 6.500485 3.634451 47 1 0 -2.240772 6.497981 3.633344 48 1 0 -1.355297 7.415905 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787497 0.000000 5 N 5.431357 3.904225 5.598978 2.832832 0.000000 6 N 5.897989 5.201971 6.229318 3.087744 1.348211 7 N 7.617655 5.368577 5.632447 4.462124 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175354 9.030895 10.150127 10 C 7.183255 5.873623 6.196083 4.046335 2.079170 11 C 6.594921 4.059609 5.214801 3.773709 1.345978 12 C 4.082265 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809501 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321449 9.527365 4.987027 5.904088 18 C 2.541439 6.340807 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272714 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716321 10.843321 6.088775 7.024693 22 C 6.071533 9.943515 11.643305 6.976331 7.934508 23 C 6.761467 10.213689 11.229753 6.781304 7.979724 24 C 6.292357 9.306086 9.926480 5.622821 7.116226 25 C 4.977433 7.985139 8.984967 4.484021 6.091881 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911243 2.342795 3.606130 4.791650 4.725793 31 C 5.591022 1.354064 4.064782 3.681010 3.695382 32 H 7.961156 6.948729 6.857882 4.775335 3.121048 33 H 6.793459 3.460630 4.977426 4.253121 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051084 6.828117 37 H 4.422073 8.723759 11.369331 6.589984 7.276419 38 H 6.770050 10.806060 12.691765 7.998578 8.785105 39 H 7.118073 9.748730 9.769048 5.809891 7.443348 40 H 4.919143 7.364796 7.974913 3.631106 5.590420 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984008 6.127526 43 H 7.349188 2.553719 4.506499 5.761040 5.458654 44 H 4.156924 2.309378 6.129584 3.357636 2.073868 45 H 3.483348 3.833426 6.766255 2.730057 2.039105 46 H 4.209360 4.649952 5.476548 2.608507 5.161664 47 H 3.466515 4.391131 6.573765 3.933045 5.952802 48 H 4.608321 3.474442 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401538 0.000000 9 N 9.149618 11.217087 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902643 0.000000 11 C 2.202392 1.319529 5.646980 11.309433 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015630 4.285087 14 C 4.598567 5.887867 2.477496 10.048368 5.715636 15 C 5.728481 6.915865 3.170395 10.356441 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954828 17 C 5.986427 8.013297 2.305159 7.757095 7.302854 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212917 10.341313 6.483990 1.162038 9.051975 20 C 5.586515 7.825189 2.460862 5.391117 6.800057 21 C 6.496889 8.754488 3.730214 4.829993 7.667247 22 C 7.223546 9.472717 4.874596 3.508029 8.282042 23 C 7.153960 9.352122 5.086559 2.591445 8.114450 24 C 6.333382 8.483511 4.247804 3.510766 7.293864 25 C 5.497814 7.681100 2.867050 4.833027 6.595716 26 C 4.046125 4.374285 4.428894 11.355117 4.672008 27 C 4.424968 4.466751 5.189293 11.529600 4.794659 28 C 5.516532 5.054139 6.538651 12.845464 5.653714 29 C 6.208650 5.531384 7.209827 13.931134 6.336003 30 C 5.945522 5.452613 6.688143 13.797033 6.243173 31 C 4.932881 4.895906 5.361837 12.574547 5.461989 32 H 2.099364 2.149293 6.311793 9.590251 1.081614 33 H 3.231099 2.147082 6.148222 12.259001 3.143907 34 H 3.201827 4.964700 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853713 8.903575 3.348550 7.711436 8.154744 37 H 6.862231 9.081612 4.070837 5.633878 8.060618 38 H 8.054068 10.286609 5.833977 3.487586 9.081630 39 H 6.598460 8.626258 4.888261 3.493139 7.434525 40 H 5.089222 7.160160 2.518057 5.648466 6.162345 41 H 4.207375 4.510719 4.934046 10.724503 4.581884 42 H 7.157948 6.259518 8.283499 14.934051 7.164454 43 H 6.741329 6.134118 7.447121 14.706843 7.016192 44 H 3.253882 3.964112 4.089457 10.979835 4.115340 45 H 2.503607 4.182481 2.757609 9.222775 3.736343 46 H 5.620919 6.929868 2.987795 9.629761 6.638847 47 H 6.624317 7.908859 3.466985 10.530736 7.727014 48 H 6.082188 6.931859 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519972 1.503001 2.479399 17 C 7.201069 4.781590 4.814262 3.912139 4.671088 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347432 8.967278 8.931533 8.917520 9.256026 20 C 7.363533 5.360687 5.283152 4.931260 5.474570 21 C 8.356875 6.405029 6.528721 6.143628 6.764496 22 C 9.233408 7.485458 7.595813 7.341334 7.878814 23 C 9.229304 7.676557 7.630753 7.540171 7.927114 24 C 8.337963 6.830265 6.598515 6.595056 6.865476 25 C 7.362437 5.630391 5.342187 5.233175 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698465 3.578584 2.531648 3.620543 3.664089 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420006 4.640089 31 C 3.687254 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335542 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121781 5.739936 5.873583 4.948500 5.670589 37 H 8.604361 6.557600 6.819644 6.309624 7.042768 38 H 10.074173 8.348325 8.558676 8.273505 8.858488 39 H 8.582951 7.287373 6.940360 7.071512 7.207823 40 H 6.806509 5.139096 4.622461 4.606711 4.783130 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035315 5.072336 4.697070 5.094412 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555914 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734760 7.891971 7.003004 8.833050 7.088823 33 H 5.726391 7.627600 7.211633 11.268013 8.068061 34 H 2.449424 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582629 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674064 3.406856 40 H 3.775245 4.030586 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627684 9.867903 44 H 3.387555 5.143015 5.010745 9.886221 6.130930 45 H 2.546513 3.913559 3.528522 8.130973 4.476559 46 H 2.764271 4.797625 4.187031 8.566512 5.081471 47 H 2.690368 4.481641 4.391714 9.422108 5.575193 48 H 3.434142 5.704553 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037210 9.080043 9.037086 7.928982 6.716765 27 C 8.706947 9.616767 9.374746 8.153614 7.066767 28 C 10.089809 11.000317 10.734777 9.492242 8.429267 29 C 10.846834 11.857040 11.718216 10.530615 9.386349 30 C 10.325531 11.435309 11.459013 10.365935 9.133233 31 C 8.970764 10.103970 10.188217 9.146921 7.882901 32 H 7.861685 8.307906 8.037769 7.274596 6.769220 33 H 9.091095 10.051047 10.100865 9.189863 8.135224 34 H 5.119819 6.011379 5.855898 4.737740 3.548398 35 H 6.800500 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249267 5.271651 5.283890 4.287885 37 H 1.085243 2.133268 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261542 9.056704 8.683345 7.410350 6.424804 42 H 11.924510 12.923850 12.756462 11.548462 10.425899 43 H 11.052967 12.214988 12.322074 11.275187 10.009887 44 H 7.096855 8.254953 8.566857 7.787660 6.550982 45 H 5.418780 6.521221 6.821034 6.100106 4.907635 46 H 6.437412 7.422767 7.300716 6.143295 4.914365 47 H 6.772032 7.925773 8.079168 7.113907 5.803906 48 H 7.827755 8.929296 8.928939 7.816089 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471267 7.242270 7.251105 33 H 3.123105 3.608484 4.018157 4.037130 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338175 9.148755 10.518066 11.161001 10.515353 38 H 10.058892 10.640908 12.026472 12.853652 12.385878 39 H 8.153815 8.194056 9.479233 10.610485 10.587443 40 H 5.895932 6.129915 7.470294 8.476713 8.315536 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737596 5.443678 5.226045 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956623 4.914234 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844002 8.692566 8.555308 5.240097 5.202169 37 H 9.137858 8.320773 9.275914 5.648713 6.813205 38 H 11.038834 9.063649 10.896915 7.035361 8.940033 39 H 9.445053 7.327839 9.457104 5.023243 8.080638 40 H 7.124039 6.406712 7.537774 2.760485 5.623175 41 H 3.368442 5.282090 4.153966 3.166232 4.518356 42 H 3.389593 8.028331 4.804124 6.929048 6.056312 43 H 2.135144 8.044029 4.123775 6.554277 4.566894 44 H 2.794775 5.150980 2.700690 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546995 3.019470 46 H 4.247887 7.381621 6.215944 2.660785 3.061639 47 H 4.429021 8.571898 6.826819 3.898462 2.516648 48 H 3.068108 7.874331 5.718273 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301648 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814384 10.102517 7.348773 5.443105 42 H 11.085497 12.244299 13.925655 11.587184 9.496229 43 H 9.711947 11.159184 13.134124 11.549280 9.234258 44 H 6.034579 7.108883 9.064568 8.301803 6.104196 45 H 4.819494 5.519739 7.341625 6.672099 4.591775 46 H 5.809223 6.874064 8.448863 6.369900 4.033725 47 H 5.372343 6.959545 8.856137 7.532479 5.145941 48 H 6.701114 8.107870 9.919503 8.081769 5.695855 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152436888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 987. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3519 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000070 -0.000001006 -0.000000747 2 9 -0.000000042 -0.000000154 -0.000000117 3 9 0.000000872 0.000001376 0.000000572 4 8 0.000000207 0.000000385 0.000000159 5 7 -0.000000519 0.000000217 0.000000760 6 7 -0.000000706 0.000000324 0.000000621 7 7 -0.000000786 0.000000768 0.000001138 8 7 0.000000091 -0.000000357 -0.000000367 9 7 -0.000000275 -0.000000181 0.000000015 10 6 -0.000000913 0.000000618 0.000001133 11 6 -0.000000662 0.000000450 0.000000677 12 6 -0.000000397 0.000000059 0.000000242 13 6 0.000000166 -0.000000008 0.000000046 14 6 0.000000243 -0.000000258 -0.000000356 15 6 0.000000748 -0.000000090 -0.000000569 16 6 0.000000042 -0.000000492 -0.000000457 17 6 -0.000000256 -0.000001043 -0.000000680 18 6 -0.000000107 -0.000000619 -0.000000533 19 6 -0.000000355 -0.000000173 -0.000000186 20 6 -0.000000141 -0.000000564 -0.000000375 21 6 -0.000000375 -0.000000865 -0.000000318 22 6 -0.000000374 -0.000000775 -0.000000361 23 6 -0.000000165 -0.000000388 -0.000000154 24 6 0.000000068 -0.000000098 0.000000031 25 6 0.000000139 -0.000000197 -0.000000213 26 6 0.000000269 0.000000375 0.000000126 27 6 0.000000512 0.000000754 0.000000305 28 6 0.000000752 0.000000968 0.000000327 29 6 0.000000578 0.000000852 0.000000329 30 6 0.000000352 0.000000462 0.000000147 31 6 0.000000233 0.000000210 0.000000014 32 1 -0.000000952 0.000000791 0.000001260 33 1 -0.000000608 0.000000453 0.000000718 34 1 0.000000148 0.000000185 -0.000000004 35 1 0.000000167 -0.000000415 -0.000000450 36 1 -0.000000372 -0.000001303 -0.000000851 37 1 -0.000000603 -0.000001134 -0.000000552 38 1 -0.000000653 -0.000000955 -0.000000410 39 1 0.000000214 0.000000232 0.000000016 40 1 0.000000301 0.000000039 -0.000000163 41 1 0.000000572 0.000000873 0.000000366 42 1 0.000000741 0.000001037 0.000000376 43 1 0.000000309 0.000000321 0.000000068 44 1 -0.000000520 -0.000000221 0.000000170 45 1 -0.000000517 -0.000000265 0.000000093 46 1 0.000000872 0.000000094 -0.000000477 47 1 0.000000881 -0.000000344 -0.000000843 48 1 0.000000889 0.000000061 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000029 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= 7.28D-12 DEPred=-3.88D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.18327281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10462 -0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58240 0.00000 0.00000 -0.00000 -0.00000 -1.58240 D15 2.55480 0.00000 0.00000 -0.00001 -0.00001 2.55480 D16 0.51290 -0.00000 0.00000 -0.00001 -0.00001 0.51289 D17 1.51314 -0.00000 0.00000 -0.00001 -0.00001 1.51314 D18 -0.63284 -0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 -0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 0.00000 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0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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=-3.090594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098568 10.919097 5.979711 7 7 0 2.727756 12.578488 4.577374 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758848 4.215551 11.981485 10 6 0 3.039443 11.775698 5.626275 11 6 0 1.508606 12.177247 4.271047 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469537 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817159 5.799519 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268006 5.364664 9.017974 25 6 0 1.329345 5.937610 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984004 11.826396 6.150797 33 1 0 0.881832 12.566878 3.480838 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024521 6.785519 10.479747 38 1 0 0.627224 5.750534 11.978821 39 1 0 3.196430 4.971458 8.617810 40 1 0 1.520085 5.990590 7.108875 41 1 0 1.954792 8.699938 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602561 11.481861 0.373419 44 1 0 -0.937599 11.088652 4.821834 45 1 0 -0.264826 10.108360 6.138164 46 1 0 -0.464707 6.500488 3.634450 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355305 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904228 5.598979 2.832829 0.000000 6 N 5.897991 5.201974 6.229326 3.087745 1.348211 7 N 7.617660 5.368581 5.632447 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150120 10 C 7.183257 5.873627 6.196090 4.046334 2.079170 11 C 6.594927 4.059613 5.214795 3.773703 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251362 17 C 1.713962 6.321452 9.527364 4.987028 5.904091 18 C 2.541438 6.340809 8.784343 4.085920 5.319628 19 C 8.185959 11.573505 12.272710 7.996028 9.149154 20 C 3.980823 7.627109 9.487869 4.765582 6.028471 21 C 4.697831 8.716328 10.843325 6.088780 7.024703 22 C 6.071533 9.943520 11.643308 6.976335 7.934515 23 C 6.761467 10.213690 11.229751 6.781303 7.979719 24 C 6.292358 9.306081 9.926472 5.622814 7.116210 25 C 4.977434 7.985135 8.984960 4.484013 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961157 6.948733 6.857892 4.775335 3.121048 33 H 6.793468 3.460634 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828122 37 H 4.422072 8.723771 11.369339 6.589993 7.276440 38 H 6.770049 10.806068 12.691771 7.998584 8.785119 39 H 7.118074 9.748721 9.769035 5.809880 7.443322 40 H 4.919145 7.364787 7.974900 3.631090 5.590391 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156932 2.309379 6.129584 3.357636 2.073869 45 H 3.483353 3.833426 6.766255 2.730057 2.039104 46 H 4.209358 4.649950 5.476543 2.608508 5.161662 47 H 3.466509 4.391131 6.573764 3.933046 5.952801 48 H 4.608318 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401533 0.000000 9 N 9.149609 11.217073 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202393 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170397 10.356444 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013300 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212908 10.341300 6.483990 1.162038 9.051962 20 C 5.586510 7.825184 2.460863 5.391117 6.800051 21 C 6.496897 8.754497 3.730216 4.829993 7.667254 22 C 7.223551 9.472722 4.874597 3.508028 8.282046 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333361 8.483486 4.247803 3.510765 7.293839 25 C 5.497793 7.681076 2.867048 4.833027 6.595691 26 C 4.046129 4.374286 4.428893 11.355115 4.672012 27 C 4.424974 4.466750 5.189292 11.529597 4.794664 28 C 5.516539 5.054140 6.538650 12.845461 5.653721 29 C 6.208657 5.531388 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243179 31 C 4.932885 4.895909 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201826 4.964695 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853713 8.903579 3.348550 7.711437 8.154745 37 H 6.862250 9.081634 4.070840 5.633877 8.060638 38 H 8.054080 10.286622 5.833978 3.487585 9.081643 39 H 6.598429 8.626220 4.888259 3.493139 7.434487 40 H 5.089188 7.160123 2.518055 5.648465 6.162306 41 H 4.207381 4.510716 4.934045 10.724500 4.581888 42 H 7.157955 6.259522 8.283498 14.934048 7.164462 43 H 6.741334 6.134124 7.447121 14.706842 7.016199 44 H 3.253881 3.964114 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757608 9.222774 3.736341 46 H 5.620920 6.929864 2.987798 9.629764 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082191 6.931859 4.177761 11.319918 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967277 8.931531 8.917520 9.256028 20 C 7.363530 5.360688 5.283152 4.931260 5.474571 21 C 8.356886 6.405040 6.528726 6.143630 6.764495 22 C 9.233415 7.485466 7.595817 7.341335 7.878814 23 C 9.229297 7.676556 7.630752 7.540171 7.927116 24 C 8.337943 6.830256 6.598509 6.595055 6.865481 25 C 7.362418 5.630381 5.342180 5.233174 5.556334 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719046 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568697 4.865851 5.897357 34 H 4.335536 2.645419 1.922151 2.490588 3.086362 35 H 4.918217 2.741259 2.168083 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604384 6.557619 6.819654 6.309628 7.042766 38 H 10.074188 8.348338 8.558683 8.273508 8.858486 39 H 8.582919 7.287357 6.940349 7.071510 7.207829 40 H 6.806477 5.139076 4.622448 4.606709 4.783138 41 H 3.970075 3.816285 2.721735 3.860952 3.815910 42 H 5.524749 6.125767 5.433381 6.173122 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734757 7.891969 7.002999 8.833034 7.088815 33 H 5.726392 7.627607 7.211635 11.268005 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387558 5.143022 5.010749 9.886221 6.130932 45 H 2.546514 3.913564 3.528524 8.130972 4.476561 46 H 2.764271 4.797624 4.187033 8.566516 5.081474 47 H 2.690367 4.481637 4.391712 9.422109 5.575193 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037085 7.928976 6.716758 27 C 8.706952 9.616770 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325537 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188217 9.146916 7.882895 32 H 7.861691 8.307908 8.037755 7.274567 6.769193 33 H 9.091107 10.051055 10.100859 9.189844 8.135206 34 H 5.119823 6.011382 5.855897 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056706 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096867 8.254962 8.566858 7.787652 6.550973 45 H 5.418791 6.521230 6.821033 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772027 7.925769 8.079169 7.113913 5.803912 48 H 7.827755 8.929297 8.928942 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471277 7.242279 7.251113 33 H 3.123098 3.608472 4.018146 4.037122 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148764 10.518075 11.161010 10.515364 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153804 8.194044 9.479221 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653170 4.737592 5.443674 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914227 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844005 8.692565 8.555317 5.240097 5.202169 37 H 9.137869 8.320792 9.275938 5.648721 6.813209 38 H 11.038842 9.063660 10.896930 7.035367 8.940036 39 H 9.445043 7.327797 9.457074 5.023233 8.080635 40 H 7.124028 6.406672 7.537744 2.760469 5.623172 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028342 4.804117 6.929047 6.056313 43 H 2.135144 8.044036 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019468 46 H 4.247884 7.381621 6.215936 2.660786 3.061638 47 H 4.429021 8.571898 6.826816 3.898462 2.516649 48 H 3.068106 7.874335 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348760 5.443090 42 H 11.085498 12.244309 13.925662 11.587173 9.496217 43 H 9.711950 11.159195 13.134132 11.549271 9.234249 44 H 6.034586 7.108902 9.064581 8.301789 6.104179 45 H 4.819500 5.519760 7.341639 6.672083 4.591755 46 H 5.809221 6.874062 8.448862 6.369909 4.033736 47 H 5.372338 6.959537 8.856131 7.532488 5.145953 48 H 6.701111 8.107869 9.919503 8.081775 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153307678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1219 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000217 -0.000000983 -0.000000766 2 9 -0.000000050 -0.000000152 -0.000000104 3 9 0.000000935 0.000001362 0.000000529 4 8 0.000000194 0.000000283 0.000000213 5 7 -0.000000416 -0.000000024 0.000000807 6 7 -0.000000855 0.000000626 0.000000491 7 7 -0.000000419 0.000000863 0.000001141 8 7 -0.000000127 -0.000000263 -0.000000490 9 7 -0.000000355 -0.000000117 -0.000000070 10 6 -0.000000919 0.000000455 0.000001128 11 6 -0.000001002 0.000000383 0.000000943 12 6 -0.000000308 -0.000000038 0.000000204 13 6 0.000000055 0.000000157 -0.000000009 14 6 0.000000234 -0.000000241 -0.000000359 15 6 0.000000776 -0.000000107 -0.000000551 16 6 0.000000429 -0.000000635 -0.000000326 17 6 -0.000000308 -0.000001005 -0.000000640 18 6 -0.000000046 -0.000000619 -0.000000695 19 6 -0.000000123 -0.000000347 0.000000043 20 6 -0.000000151 -0.000000570 -0.000000291 21 6 -0.000000422 -0.000000831 -0.000000347 22 6 -0.000000337 -0.000000767 -0.000000364 23 6 -0.000000271 -0.000000328 -0.000000150 24 6 0.000000051 -0.000000105 -0.000000037 25 6 0.000000152 -0.000000208 -0.000000305 26 6 0.000000275 0.000000347 0.000000131 27 6 0.000000487 0.000000761 0.000000329 28 6 0.000000652 0.000000992 0.000000420 29 6 0.000000613 0.000000855 0.000000282 30 6 0.000000356 0.000000451 0.000000148 31 6 0.000000288 0.000000186 0.000000040 32 1 -0.000000944 0.000000821 0.000001229 33 1 -0.000000642 0.000000524 0.000000653 34 1 0.000000187 0.000000193 -0.000000009 35 1 0.000000151 -0.000000430 -0.000000451 36 1 -0.000000351 -0.000001314 -0.000000816 37 1 -0.000000596 -0.000001094 -0.000000564 38 1 -0.000000638 -0.000000931 -0.000000383 39 1 0.000000225 0.000000191 0.000000010 40 1 0.000000254 0.000000029 -0.000000154 41 1 0.000000578 0.000000889 0.000000341 42 1 0.000000737 0.000001038 0.000000377 43 1 0.000000295 0.000000328 0.000000068 44 1 -0.000000500 -0.000000207 0.000000124 45 1 -0.000000536 -0.000000226 0.000000082 46 1 0.000000847 0.000000098 -0.000000491 47 1 0.000000866 -0.000000351 -0.000000848 48 1 0.000000896 0.000000060 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000051 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= 4.09D-12 DEPred=-3.09D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.00359348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.346762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686265 2 9 0 -2.017051 10.803552 2.800264 3 9 0 2.367694 9.393056 -0.053795 4 8 0 1.083266 8.432205 4.456984 5 7 0 1.115163 11.191255 5.098507 6 7 0 2.098564 10.919094 5.979711 7 7 0 2.727746 12.578496 4.577385 8 7 0 -0.485001 7.382051 6.489155 9 7 0 3.758847 4.215548 11.981485 10 6 0 3.039437 11.775698 5.626279 11 6 0 1.508595 12.177255 4.271058 12 6 0 -0.112519 10.433351 5.107233 13 6 0 -0.056901 9.194241 4.173444 14 6 0 -1.349253 8.335510 4.372088 15 6 0 -1.352993 7.109445 3.452104 16 6 0 -1.469535 7.890078 5.802519 17 6 0 -2.182032 7.279772 8.045878 18 6 0 -0.861744 7.036277 7.768034 19 6 0 2.977920 4.697873 11.268851 20 6 0 0.125393 6.445013 8.681237 21 6 0 -0.112201 6.373173 10.060944 22 6 0 0.817172 5.799545 10.912016 23 6 0 2.015259 5.289617 10.393448 24 6 0 2.267993 5.364635 9.017969 25 6 0 1.329333 5.937582 8.174884 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174578 9.305670 1.964308 28 6 0 1.282527 9.740940 0.652594 29 6 0 0.310028 10.521393 0.047567 30 6 0 -0.809290 10.873659 0.794002 31 6 0 -0.914875 10.437467 2.104075 32 1 0 3.983999 11.826395 6.150799 33 1 0 0.881818 12.566891 3.480853 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212379 8.964069 4.134453 36 1 0 -2.732085 7.071793 8.952312 37 1 0 -1.024496 6.785569 10.479751 38 1 0 0.627247 5.750582 11.978826 39 1 0 3.196407 4.971407 8.617803 40 1 0 1.520063 5.990542 7.108867 41 1 0 1.954796 8.699945 2.408058 42 1 0 0.430109 10.843375 -0.980661 43 1 0 -1.602562 11.481859 0.373418 44 1 0 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6.321448 9.527365 4.987026 5.904082 18 C 2.541438 6.340807 8.784343 4.085918 5.319622 19 C 8.185959 11.573505 12.272711 7.996029 9.149154 20 C 3.980823 7.627108 9.487869 4.765581 6.028467 21 C 4.697831 8.716318 10.843317 6.088770 7.024680 22 C 6.071533 9.943512 11.643301 6.976327 7.934496 23 C 6.761467 10.213689 11.229751 6.781303 7.979718 24 C 6.292357 9.306088 9.926481 5.622823 7.116228 25 C 4.977432 7.985142 8.984969 4.484024 6.091884 26 C 5.256062 2.374137 3.622685 2.353699 3.021112 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158387 30 C 6.911244 2.342795 3.606130 4.791650 4.725796 31 C 5.591022 1.354064 4.064782 3.681009 3.695385 32 H 7.961149 6.948733 6.857884 4.775331 3.121048 33 H 6.793459 3.460637 4.977428 4.253121 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221135 3.353831 4.118531 36 H 2.449562 7.230836 10.606883 6.051082 6.828111 37 H 4.422073 8.723753 11.369324 6.589976 7.276400 38 H 6.770050 10.806055 12.691759 7.998572 8.785088 39 H 7.118072 9.748734 9.769051 5.809896 7.443355 40 H 4.919143 7.364802 7.974918 3.631114 5.590430 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127528 43 H 7.349189 2.553719 4.506500 5.761040 5.458657 44 H 4.156925 2.309377 6.129581 3.357636 2.073868 45 H 3.483343 3.833424 6.766255 2.730059 2.039104 46 H 4.209362 4.649952 5.476549 2.608508 5.161663 47 H 3.466517 4.391131 6.573766 3.933045 5.952802 48 H 4.608323 3.474441 4.879197 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401534 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320578 1.357134 5.698276 9.902629 0.000000 11 C 2.202392 1.319530 5.646978 11.309425 2.083590 12 C 2.426119 3.598539 3.370295 10.045093 3.464986 13 C 3.299053 4.401205 2.971501 10.015629 4.285086 14 C 4.598565 5.887868 2.477496 10.048367 5.715635 15 C 5.728479 6.915866 3.170395 10.356442 6.767156 16 C 4.683766 6.410880 1.303406 8.889194 5.954824 17 C 5.986418 8.013290 2.305160 7.757094 7.302845 18 C 5.199788 7.333544 1.377326 6.859996 6.501419 19 C 8.212907 10.341302 6.483990 1.162038 9.051962 20 C 5.586505 7.825181 2.460863 5.391117 6.800046 21 C 6.496872 8.754471 3.730214 4.829993 7.667226 22 C 7.223529 9.472698 4.874595 3.508028 8.282022 23 C 7.153951 9.352111 5.086559 2.591445 8.114437 24 C 6.333382 8.483510 4.247805 3.510765 7.293862 25 C 5.497814 7.681100 2.867051 4.833027 6.595714 26 C 4.046125 4.374289 4.428893 11.355115 4.672010 27 C 4.424969 4.466753 5.189292 11.529598 4.794660 28 C 5.516534 5.054143 6.538651 12.845461 5.653717 29 C 6.208653 5.531391 7.209826 13.931132 6.336007 30 C 5.945524 5.452620 6.688143 13.797032 6.243178 31 C 4.932883 4.895911 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311786 9.590234 1.081614 33 H 3.231099 2.147083 6.148222 12.258995 3.143908 34 H 3.201822 4.964696 1.937981 8.169618 4.325850 35 H 5.080486 6.137190 3.321331 10.944400 6.141040 36 H 6.853703 8.903567 3.348550 7.711435 8.154734 37 H 6.862207 9.081588 4.070835 5.633878 8.060591 38 H 8.054046 10.286585 5.833976 3.487586 9.081604 39 H 6.598466 8.626263 4.888262 3.493139 7.434530 40 H 5.089232 7.160170 2.518059 5.648466 6.162353 41 H 4.207374 4.510719 4.934045 10.724501 4.581883 42 H 7.157951 6.259525 8.283498 14.934049 7.164459 43 H 6.741332 6.134126 7.447121 14.706842 7.016198 44 H 3.253882 3.964112 4.089459 10.979835 4.115340 45 H 2.503608 4.182481 2.757609 9.222776 3.736343 46 H 5.620916 6.929868 2.987795 9.629761 6.638845 47 H 6.624315 7.908860 3.466985 10.530737 7.727013 48 H 6.082187 6.931861 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965325 2.519972 1.503001 2.479400 17 C 7.201064 4.781588 4.814261 3.912139 4.671089 18 C 6.654097 4.379648 4.269152 3.668531 4.344413 19 C 10.347424 8.967277 8.931532 8.917520 9.256026 20 C 7.363527 5.360686 5.283151 4.931260 5.474571 21 C 8.356862 6.405022 6.528717 6.143627 6.764498 22 C 9.233394 7.485452 7.595809 7.341333 7.878816 23 C 9.229297 7.676556 7.630752 7.540171 7.927115 24 C 8.337964 6.830269 6.598518 6.595057 6.865476 25 C 7.362440 5.630396 5.342190 5.233177 5.556328 26 C 3.298438 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578583 2.531648 3.620544 3.664090 28 C 4.368068 4.719046 3.806485 4.768242 4.659183 29 C 4.692155 5.078043 4.349579 5.121795 5.098814 30 C 4.377427 4.391277 3.848008 4.420007 4.640089 31 C 3.687259 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212202 6.617678 7.616827 33 H 1.081244 2.861085 3.568703 4.865856 5.897365 34 H 4.335540 2.645419 1.922152 2.490589 3.086362 35 H 4.918219 2.741260 2.168083 1.093866 2.154941 36 H 8.121776 5.739933 5.873582 4.948500 5.670591 37 H 8.604342 6.557589 6.819637 6.309622 7.042771 38 H 10.074154 8.348316 8.558670 8.273504 8.858490 39 H 8.582957 7.287381 6.940365 7.071513 7.207821 40 H 6.806520 5.139107 4.622468 4.606713 4.783128 41 H 3.970082 3.816285 2.721735 3.860954 3.815913 42 H 5.524755 6.125767 5.433381 6.173122 6.063917 43 H 5.035322 5.072336 4.697069 5.094413 5.353373 44 H 2.733551 1.091619 2.187424 2.819840 4.228801 45 H 3.303252 1.091623 2.176917 2.727265 4.170429 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171883 1.093110 48 H 5.861848 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027642 2.501792 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754900 10.299054 6.765069 27 C 4.871047 7.235785 6.555912 10.538423 7.375723 28 C 6.125460 8.527670 7.908387 11.874839 8.755638 29 C 6.573442 8.982842 8.551298 12.920846 9.549410 30 C 5.867105 8.209150 7.960237 12.736002 9.093680 31 C 4.524968 6.847025 6.606917 11.493038 7.764078 32 H 6.734755 7.891960 7.002993 8.833033 7.088810 33 H 5.726392 7.627597 7.211631 11.268007 8.068058 34 H 2.449424 4.198626 3.183605 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490676 1.080480 2.214035 6.603484 2.937944 37 H 4.826437 2.740048 2.728141 4.582628 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135492 6.279333 9.776350 6.912612 42 H 7.638203 10.049923 9.628216 13.939479 10.620298 43 H 6.511046 8.766981 8.659812 13.627683 9.867903 44 H 3.387558 5.143016 5.010746 9.886222 6.130931 45 H 2.546511 3.913555 3.528520 8.130974 4.476559 46 H 2.764271 4.797626 4.187032 8.566513 5.081472 47 H 2.690368 4.481644 4.391715 9.422109 5.575195 48 H 3.434142 5.704555 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037206 9.080040 9.037085 7.928984 6.716767 27 C 8.706943 9.616763 9.374744 8.153616 7.066769 28 C 10.089805 11.000313 10.734775 9.492243 8.429268 29 C 10.846831 11.857036 11.718214 10.530617 9.386351 30 C 10.325528 11.435305 11.459012 10.365937 9.133235 31 C 8.970761 10.103966 10.188216 9.146924 7.882903 32 H 7.861662 8.307882 8.037753 7.274592 6.769217 33 H 9.091084 10.051036 10.100859 9.189865 8.135228 34 H 5.119814 6.011375 5.855897 4.737742 3.548401 35 H 6.800499 8.070176 8.399377 7.541776 6.166720 36 H 2.929322 4.249268 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261538 9.056699 8.683343 7.410351 6.424806 42 H 11.924507 12.923846 12.756460 11.548464 10.425901 43 H 11.052964 12.214985 12.322073 11.275189 10.009890 44 H 7.096851 8.254950 8.566858 7.787666 6.550988 45 H 5.418773 6.521216 6.821034 6.100113 4.907643 46 H 6.437414 7.422769 7.300717 6.143294 4.914363 47 H 6.772036 7.925777 8.079169 7.113905 5.803904 48 H 7.827756 8.929297 8.928939 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636808 6.471270 7.242275 7.251110 33 H 3.123110 3.608487 4.018161 4.037136 3.598062 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048805 4.095584 36 H 7.295103 8.311704 9.598269 10.022409 9.203768 37 H 8.338168 9.148749 10.518059 11.160994 10.515347 38 H 10.058886 10.640902 12.026466 12.853646 12.385873 39 H 8.153819 8.194060 9.479237 10.610489 10.587447 40 H 5.895938 6.129920 7.470299 8.476718 8.315542 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967089 4.035603 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320659 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725825 5.640503 5.962568 5.409026 48 H 2.663567 3.188118 3.927911 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107743 4.159383 0.000000 34 H 4.433068 4.956617 4.914233 0.000000 35 H 2.824333 7.117139 4.793910 3.491831 0.000000 36 H 7.844002 8.692554 8.555305 5.240095 5.202169 37 H 9.137851 8.320744 9.275898 5.648706 6.813203 38 H 11.038829 9.063619 10.896899 7.035355 8.940032 39 H 9.445057 7.327842 9.457111 5.023248 8.080640 40 H 7.124045 6.406720 7.537785 2.760494 5.623178 41 H 3.368442 5.282089 4.153967 3.166231 4.518357 42 H 3.389593 8.028337 4.804130 6.929048 6.056313 43 H 2.135144 8.044034 4.123783 6.554277 4.566895 44 H 2.794773 5.150980 2.700688 3.634144 2.571261 45 H 4.099359 4.583055 3.797433 2.546996 3.019468 46 H 4.247887 7.381618 6.215947 2.660785 3.061638 47 H 4.429021 8.571895 6.826823 3.898463 2.516648 48 H 3.068108 7.874330 5.718278 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308864 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298455 4.957222 4.301647 0.000000 40 H 4.759008 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814377 10.102511 7.348777 5.443111 42 H 11.085498 12.244293 13.925650 11.587188 9.496234 43 H 9.711947 11.159178 13.134119 11.549284 9.234264 44 H 6.034580 7.108874 9.064562 8.301812 6.104207 45 H 4.819489 5.519727 7.341617 6.672109 4.591788 46 H 5.809224 6.874067 8.448866 6.369898 4.033722 47 H 5.372346 6.959551 8.856142 7.532476 5.145935 48 H 6.701116 8.107871 9.919505 8.081769 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492224 6.400049 6.061613 4.762853 4.396053 47 H 4.894156 6.877870 5.989447 4.917825 4.818018 48 H 3.550422 5.136699 4.551165 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153925862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2361 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000014 -0.000001009 -0.000000775 2 9 0.000000012 -0.000000172 -0.000000144 3 9 0.000000865 0.000001375 0.000000577 4 8 0.000000226 0.000000443 0.000000063 5 7 -0.000000579 0.000000595 0.000000428 6 7 -0.000000625 0.000000029 0.000000891 7 7 -0.000001269 0.000000655 0.000001023 8 7 0.000000252 -0.000000490 -0.000000111 9 7 -0.000000125 -0.000000280 0.000000151 10 6 -0.000000769 0.000000772 0.000001094 11 6 -0.000000403 0.000000522 0.000000601 12 6 -0.000000494 0.000000020 0.000000241 13 6 0.000000182 -0.000000019 0.000000046 14 6 0.000000273 -0.000000263 -0.000000380 15 6 0.000000729 -0.000000081 -0.000000580 16 6 -0.000000292 -0.000000328 -0.000000648 17 6 -0.000000066 -0.000001068 -0.000000760 18 6 -0.000000103 -0.000000714 -0.000000227 19 6 -0.000000371 -0.000000157 -0.000000195 20 6 -0.000000138 -0.000000546 -0.000000474 21 6 -0.000000399 -0.000000812 -0.000000541 22 6 -0.000000603 -0.000000682 -0.000000275 23 6 -0.000000101 -0.000000415 -0.000000205 24 6 0.000000055 -0.000000045 -0.000000233 25 6 -0.000000016 -0.000000150 -0.000000086 26 6 0.000000297 0.000000390 0.000000107 27 6 0.000000536 0.000000758 0.000000260 28 6 0.000000724 0.000000974 0.000000340 29 6 0.000000599 0.000000838 0.000000341 30 6 0.000000364 0.000000460 0.000000144 31 6 0.000000129 0.000000248 0.000000047 32 1 -0.000000940 0.000000771 0.000001293 33 1 -0.000000490 0.000000348 0.000000893 34 1 0.000000122 0.000000135 0.000000075 35 1 0.000000180 -0.000000412 -0.000000444 36 1 -0.000000356 -0.000001297 -0.000000892 37 1 -0.000000584 -0.000001158 -0.000000534 38 1 -0.000000653 -0.000000974 -0.000000351 39 1 0.000000246 0.000000223 0.000000029 40 1 0.000000330 0.000000032 -0.000000148 41 1 0.000000572 0.000000866 0.000000370 42 1 0.000000737 0.000001034 0.000000387 43 1 0.000000316 0.000000316 0.000000074 44 1 -0.000000496 -0.000000246 0.000000185 45 1 -0.000000529 -0.000000291 0.000000172 46 1 0.000000897 0.000000080 -0.000000468 47 1 0.000000883 -0.000000340 -0.000000836 48 1 0.000000889 0.000000066 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000059 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.64D-12 DEPred=-7.35D-12 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.68067969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 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0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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=-7.832568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367688 9.393046 -0.053798 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191256 5.098501 6 7 0 2.098570 10.919099 5.979708 7 7 0 2.727753 12.578491 4.577370 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758847 4.215547 11.981486 10 6 0 3.039443 11.775702 5.626271 11 6 0 1.508603 12.177249 4.271045 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056900 9.194242 4.173446 14 6 0 -1.349253 8.335515 4.372092 15 6 0 -1.352998 7.109450 3.452108 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182034 7.279769 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697873 11.268852 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112215 6.373145 10.060943 22 6 0 0.817158 5.799518 10.912014 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.268005 5.364662 9.017974 25 6 0 1.329344 5.937608 8.174890 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826401 6.150792 33 1 0 0.881828 12.566879 3.480837 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212378 8.964076 4.134458 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024521 6.785519 10.479748 38 1 0 0.627223 5.750533 11.978821 39 1 0 3.196428 4.971455 8.617810 40 1 0 1.520084 5.990588 7.108875 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430106 10.843368 -0.980663 43 1 0 -1.602561 11.481860 0.373419 44 1 0 -0.937599 11.088652 4.821836 45 1 0 -0.264824 10.108360 6.138165 46 1 0 -0.464706 6.500488 3.634451 47 1 0 -2.240776 6.497984 3.633348 48 1 0 -1.355304 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904227 5.598978 2.832830 0.000000 6 N 5.897993 5.201973 6.229323 3.087745 1.348211 7 N 7.617660 5.368579 5.632445 4.462120 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359413 9 N 9.344968 12.690849 13.175351 9.030894 10.150124 10 C 7.183259 5.873626 6.196087 4.046335 2.079169 11 C 6.594927 4.059611 5.214794 3.773704 1.345978 12 C 4.082270 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904093 18 C 2.541439 6.340810 8.784344 4.085921 5.319630 19 C 8.185959 11.573506 12.272711 7.996029 9.149158 20 C 3.980823 7.627110 9.487870 4.765583 6.028474 21 C 4.697831 8.716328 10.843325 6.088780 7.024706 22 C 6.071532 9.943520 11.643308 6.976335 7.934519 23 C 6.761467 10.213690 11.229751 6.781303 7.979723 24 C 6.292358 9.306082 9.926473 5.622815 7.116214 25 C 4.977433 7.985135 8.984960 4.484014 6.091868 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340744 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948732 6.857889 4.775336 3.121048 33 H 6.793466 3.460631 4.977413 4.253113 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828123 37 H 4.422072 8.723771 11.369339 6.589993 7.276442 38 H 6.770049 10.806068 12.691771 7.998585 8.785122 39 H 7.118073 9.748722 9.769036 5.809881 7.443326 40 H 4.919145 7.364787 7.974901 3.631091 5.590394 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127526 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156930 2.309380 6.129585 3.357636 2.073869 45 H 3.483354 3.833427 6.766255 2.730057 2.039104 46 H 4.209359 4.649950 5.476543 2.608507 5.161662 47 H 3.466510 4.391131 6.573764 3.933045 5.952802 48 H 4.608318 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149615 11.217081 7.629068 0.000000 10 C 1.320579 1.357135 5.698280 9.902638 0.000000 11 C 2.202393 1.319529 5.646978 11.309429 2.083591 12 C 2.426118 3.598539 3.370295 10.045094 3.464986 13 C 3.299056 4.401203 2.971501 10.015629 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715637 15 C 5.728482 6.915863 3.170396 10.356443 6.767158 16 C 4.683771 6.410882 1.303407 8.889194 5.954828 17 C 5.986431 8.013302 2.305159 7.757095 7.302858 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212914 10.341308 6.483990 1.162038 9.051970 20 C 5.586515 7.825189 2.460862 5.391117 6.800056 21 C 6.496902 8.754502 3.730216 4.829993 7.667260 22 C 7.223557 9.472727 4.874597 3.508028 8.282053 23 C 7.153958 9.352118 5.086559 2.591445 8.114446 24 C 6.333367 8.483493 4.247803 3.510765 7.293846 25 C 5.497798 7.681082 2.867048 4.833027 6.595698 26 C 4.046127 4.374284 4.428894 11.355116 4.672011 27 C 4.424972 4.466749 5.189292 11.529598 4.794662 28 C 5.516536 5.054138 6.538651 12.845462 5.653718 29 C 6.208654 5.531384 7.209826 13.931132 6.336006 30 C 5.945524 5.452614 6.688143 13.797032 6.243176 31 C 4.932884 4.895906 5.361837 12.574546 5.461992 32 H 2.099364 2.149293 6.311791 9.590245 1.081614 33 H 3.231099 2.147082 6.148220 12.258997 3.143907 34 H 3.201828 4.964697 1.937981 8.169619 4.325855 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853717 8.903582 3.348550 7.711437 8.154749 37 H 6.862254 9.081638 4.070839 5.633877 8.060642 38 H 8.054086 10.286628 5.833978 3.487586 9.081649 39 H 6.598435 8.626228 4.888259 3.493139 7.434495 40 H 5.089193 7.160129 2.518055 5.648465 6.162313 41 H 4.207379 4.510716 4.934045 10.724501 4.581887 42 H 7.157952 6.259518 8.283498 14.934049 7.164458 43 H 6.741332 6.134120 7.447121 14.706842 7.016195 44 H 3.253881 3.964113 4.089457 10.979834 4.115340 45 H 2.503605 4.182481 2.757609 9.222774 3.736341 46 H 5.620920 6.929864 2.987798 9.629763 6.638847 47 H 6.624318 7.908857 3.466985 10.530736 7.727015 48 H 6.082190 6.931858 4.177761 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654104 4.379652 4.269154 3.668531 4.344412 19 C 10.347428 8.967278 8.931532 8.917520 9.256027 20 C 7.363533 5.360689 5.283152 4.931260 5.474571 21 C 8.356889 6.405040 6.528727 6.143629 6.764494 22 C 9.233419 7.485467 7.595817 7.341335 7.878813 23 C 9.229302 7.676557 7.630753 7.540171 7.927115 24 C 8.337948 6.830257 6.598510 6.595055 6.865479 25 C 7.362422 5.630382 5.342181 5.233174 5.556333 26 C 3.298431 2.513576 1.523527 2.534455 2.996352 27 C 3.698459 3.578584 2.531648 3.620543 3.664088 28 C 4.368059 4.719046 3.806486 4.768241 4.659180 29 C 4.692146 5.078043 4.349579 5.121794 5.098811 30 C 4.377419 4.391278 3.848008 4.420006 4.640087 31 C 3.687253 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617681 7.616831 33 H 1.081243 2.861085 3.568696 4.865850 5.897355 34 H 4.335538 2.645419 1.922151 2.490588 3.086361 35 H 4.918215 2.741260 2.168083 1.093866 2.154942 36 H 8.121789 5.739942 5.873585 4.948500 5.670586 37 H 8.604386 6.557619 6.819654 6.309628 7.042766 38 H 10.074191 8.348338 8.558683 8.273508 8.858486 39 H 8.582924 7.287358 6.940350 7.071509 7.207827 40 H 6.806481 5.139078 4.622448 4.606708 4.783137 41 H 3.970075 3.816285 2.721735 3.860952 3.815910 42 H 5.524747 6.125767 5.433381 6.173122 6.063915 43 H 5.035315 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960238 12.736003 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734760 7.891974 7.003004 8.833044 7.088822 33 H 5.726391 7.627607 7.211635 11.268010 8.068062 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387557 5.143020 5.010747 9.886221 6.130932 45 H 2.546515 3.913565 3.528525 8.130972 4.476562 46 H 2.764271 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481637 4.391712 9.422107 5.575192 48 H 3.434142 5.704551 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716759 27 C 8.706952 9.616771 9.374744 8.153608 7.066760 28 C 10.089814 11.000321 10.734776 9.492236 8.429260 29 C 10.846839 11.857044 11.718215 10.530609 9.386343 30 C 10.325537 11.435314 11.459013 10.365930 9.133227 31 C 8.970770 10.103975 10.188217 9.146917 7.882896 32 H 7.861698 8.307917 8.037764 7.274577 6.769201 33 H 9.091108 10.051057 10.100862 9.189848 8.135210 34 H 5.119824 6.011383 5.855898 4.737735 3.548391 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683342 7.410342 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425894 43 H 11.052973 12.214993 12.322074 11.275182 10.009882 44 H 7.096866 8.254961 8.566858 7.787653 6.550973 45 H 5.418792 6.521230 6.821034 6.100098 4.907626 46 H 6.437411 7.422766 7.300718 6.143300 4.914370 47 H 6.772026 7.925768 8.079167 7.113911 5.803911 48 H 7.827754 8.929296 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471273 7.242275 7.251109 33 H 3.123097 3.608472 4.018145 4.037120 3.598048 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640914 12.026478 12.853658 12.385886 39 H 8.153805 8.194045 9.479222 10.610475 10.587434 40 H 5.895921 6.129902 7.470282 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320656 3.653169 4.737592 5.443675 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956624 4.914228 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844004 8.692570 8.555317 5.240098 5.202169 37 H 9.137869 8.320798 9.275939 5.648722 6.813209 38 H 11.038842 9.063668 10.896933 7.035367 8.940036 39 H 9.445044 7.327806 9.457079 5.023234 8.080635 40 H 7.124029 6.406679 7.537747 2.760470 5.623172 41 H 3.368442 5.282096 4.153954 3.166231 4.518356 42 H 3.389593 8.028337 4.804115 6.929047 6.056312 43 H 2.135144 8.044033 4.123772 6.554277 4.566895 44 H 2.794776 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019470 46 H 4.247884 7.381622 6.215935 2.660785 3.061638 47 H 4.429021 8.571899 6.826814 3.898461 2.516649 48 H 3.068106 7.874335 5.718266 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301648 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102523 7.348761 5.443091 42 H 11.085498 12.244309 13.925662 11.587174 9.496218 43 H 9.711950 11.159195 13.134132 11.549271 9.234249 44 H 6.034585 7.108901 9.064581 8.301789 6.104180 45 H 4.819500 5.519760 7.341640 6.672084 4.591756 46 H 5.809221 6.874062 8.448861 6.369907 4.033734 47 H 5.372337 6.959536 8.856130 7.532486 5.145951 48 H 6.701111 8.107868 9.919502 8.081774 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492219 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917824 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152807179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000132 -0.000001022 -0.000000721 2 9 -0.000000015 -0.000000164 -0.000000098 3 9 0.000000934 0.000001362 0.000000533 4 8 0.000000277 0.000000275 0.000000123 5 7 -0.000000787 0.000000088 0.000000362 6 7 -0.000000625 0.000000522 0.000000935 7 7 -0.000000743 0.000000580 0.000001159 8 7 0.000000084 -0.000000331 -0.000000469 9 7 -0.000000291 -0.000000153 -0.000000015 10 6 -0.000000747 0.000000702 0.000000904 11 6 -0.000000589 0.000000649 0.000001063 12 6 -0.000000391 -0.000000260 0.000000116 13 6 -0.000000012 0.000000235 0.000000027 14 6 0.000000317 -0.000000220 -0.000000385 15 6 0.000000767 -0.000000118 -0.000000555 16 6 0.000000165 -0.000000542 -0.000000437 17 6 -0.000000303 -0.000000981 -0.000000736 18 6 -0.000000184 -0.000000659 -0.000000479 19 6 -0.000000324 -0.000000230 -0.000000129 20 6 -0.000000135 -0.000000550 -0.000000332 21 6 -0.000000393 -0.000000862 -0.000000372 22 6 -0.000000240 -0.000000808 -0.000000384 23 6 -0.000000234 -0.000000348 -0.000000102 24 6 0.000000041 -0.000000120 0.000000053 25 6 0.000000170 -0.000000214 -0.000000223 26 6 0.000000254 0.000000330 0.000000134 27 6 0.000000550 0.000000752 0.000000268 28 6 0.000000592 0.000001028 0.000000421 29 6 0.000000636 0.000000830 0.000000295 30 6 0.000000411 0.000000435 0.000000102 31 6 0.000000183 0.000000242 0.000000066 32 1 -0.000000987 0.000000781 0.000001246 33 1 -0.000000648 0.000000471 0.000000716 34 1 0.000000151 0.000000162 0.000000094 35 1 0.000000146 -0.000000413 -0.000000449 36 1 -0.000000328 -0.000001301 -0.000000845 37 1 -0.000000594 -0.000001094 -0.000000557 38 1 -0.000000629 -0.000000930 -0.000000419 39 1 0.000000200 0.000000206 0.000000025 40 1 0.000000259 0.000000031 -0.000000191 41 1 0.000000585 0.000000885 0.000000354 42 1 0.000000732 0.000001034 0.000000400 43 1 0.000000299 0.000000323 0.000000079 44 1 -0.000000512 -0.000000166 0.000000102 45 1 -0.000000522 -0.000000245 0.000000158 46 1 0.000000863 0.000000089 -0.000000486 47 1 0.000000853 -0.000000355 -0.000000840 48 1 0.000000899 0.000000071 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -5.00D-12 DEPred=-7.83D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.97616417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D9 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 0.00000 0.00000 -1.58240 D15 2.55480 -0.00000 0.00000 0.00001 0.00001 2.55480 D16 0.51289 0.00000 0.00000 0.00001 0.00001 0.51290 D17 1.51314 0.00000 0.00000 0.00001 0.00001 1.51314 D18 -0.63285 0.00000 0.00000 0.00001 0.00001 -0.63284 D19 -2.67476 0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 -0.00000 0.00000 -0.00000 -0.00000 3.02132 D32 -1.14871 -0.00000 0.00000 -0.00000 -0.00000 -1.14871 D33 3.03513 0.00000 0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 -0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 0.00000 -0.00000 -0.00000 0.98373 D36 -1.15919 0.00000 0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 -0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04401 -0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03006 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 -0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 -0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00001 -0.00001 2.35965 D64 -0.80823 -0.00000 0.00000 -0.00000 -0.00000 -0.80823 D65 -1.77584 -0.00000 0.00000 -0.00001 -0.00001 -1.77584 D66 1.33947 0.00000 0.00000 -0.00000 -0.00000 1.33946 D67 0.29888 -0.00000 0.00000 -0.00001 -0.00001 0.29888 D68 -2.86900 0.00000 0.00000 -0.00000 -0.00000 -2.86900 D69 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D71 3.10265 0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87361 -0.00000 0.00000 -0.00002 -0.00002 2.87359 D74 -0.27037 -0.00000 0.00000 -0.00002 -0.00002 -0.27038 D75 -0.28526 -0.00000 0.00000 -0.00002 -0.00002 -0.28528 D76 2.85395 -0.00000 0.00000 -0.00002 -0.00002 2.85393 D77 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.416857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973211 6.686266 2 9 0 -2.017050 10.803553 2.800265 3 9 0 2.367693 9.393055 -0.053796 4 8 0 1.083267 8.432205 4.456985 5 7 0 1.115164 11.191257 5.098504 6 7 0 2.098566 10.919098 5.979709 7 7 0 2.727744 12.578498 4.577378 8 7 0 -0.485001 7.382052 6.489156 9 7 0 3.758845 4.215544 11.981485 10 6 0 3.039437 11.775703 5.626273 11 6 0 1.508593 12.177257 4.271054 12 6 0 -0.112517 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352992 7.109445 3.452105 16 6 0 -1.469535 7.890079 5.802520 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977918 4.697870 11.268852 20 6 0 0.125392 6.445013 8.681238 21 6 0 -0.112203 6.373168 10.060945 22 6 0 0.817169 5.799540 10.912016 23 6 0 2.015257 5.289615 10.393448 24 6 0 2.267993 5.364636 9.017970 25 6 0 1.329333 5.937584 8.174885 26 6 0 0.057232 9.651101 2.724518 27 6 0 1.174578 9.305670 1.964308 28 6 0 1.282526 9.740939 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104075 32 1 0 3.984000 11.826402 6.150792 33 1 0 0.881815 12.566890 3.480850 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964069 4.134453 36 1 0 -2.732085 7.071794 8.952312 37 1 0 -1.024499 6.785562 10.479751 38 1 0 0.627243 5.750574 11.978826 39 1 0 3.196408 4.971410 8.617804 40 1 0 1.520065 5.990546 7.108868 41 1 0 1.954796 8.699944 2.408058 42 1 0 0.430108 10.843374 -0.980661 43 1 0 -1.602561 11.481860 0.373419 44 1 0 -0.937603 11.088647 4.821833 45 1 0 -0.264830 10.108357 6.138165 46 1 0 -0.464701 6.500484 3.634451 47 1 0 -2.240771 6.497979 3.633343 48 1 0 -1.355296 7.415904 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787497 0.000000 5 N 5.431355 3.904226 5.598978 2.832831 0.000000 6 N 5.897986 5.201972 6.229319 3.087744 1.348211 7 N 7.617652 5.368578 5.632447 4.462124 2.190075 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344967 12.690848 13.175352 9.030894 10.150125 10 C 7.183252 5.873625 6.196083 4.046334 2.079170 11 C 6.594919 4.059611 5.214802 3.773710 1.345978 12 C 4.082263 3.014365 5.819783 2.420189 1.442809 13 C 4.030442 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809501 5.599082 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987027 5.904085 18 C 2.541438 6.340807 8.784344 4.085919 5.319626 19 C 8.185958 11.573505 12.272713 7.996029 9.149159 20 C 3.980823 7.627108 9.487870 4.765582 6.028471 21 C 4.697831 8.716319 10.843319 6.088772 7.024686 22 C 6.071533 9.943513 11.643303 6.976329 7.934502 23 C 6.761466 10.213689 11.229753 6.781304 7.979723 24 C 6.292357 9.306088 9.926482 5.622823 7.116230 25 C 4.977432 7.985141 8.984969 4.484024 6.091886 26 C 5.256061 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911243 2.342795 3.606130 4.791650 4.725793 31 C 5.591022 1.354064 4.064782 3.681010 3.695383 32 H 7.961153 6.948730 6.857882 4.775334 3.121048 33 H 6.793457 3.460632 4.977427 4.253122 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051083 6.828113 37 H 4.422074 8.723755 11.369327 6.589979 7.276408 38 H 6.770050 10.806057 12.691762 7.998575 8.785096 39 H 7.118072 9.748733 9.769051 5.809895 7.443356 40 H 4.919143 7.364800 7.974917 3.631112 5.590429 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349188 2.553719 4.506499 5.761040 5.458655 44 H 4.156923 2.309377 6.129582 3.357636 2.073868 45 H 3.483344 3.833425 6.766255 2.730058 2.039105 46 H 4.209362 4.649952 5.476548 2.608507 5.161664 47 H 3.466517 4.391131 6.573766 3.933045 5.952802 48 H 4.608322 3.474442 4.879196 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401537 0.000000 9 N 9.149617 11.217084 7.629067 0.000000 10 C 1.320579 1.357134 5.698281 9.902640 0.000000 11 C 2.202392 1.319529 5.646980 11.309432 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715636 15 C 5.728481 6.915865 3.170394 10.356440 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986423 8.013294 2.305159 7.757094 7.302850 18 C 5.199793 7.333549 1.377326 6.859996 6.501425 19 C 8.212915 10.341311 6.483990 1.162038 9.051972 20 C 5.586512 7.825187 2.460863 5.391117 6.800054 21 C 6.496881 8.754480 3.730214 4.829993 7.667237 22 C 7.223538 9.472709 4.874595 3.508028 8.282034 23 C 7.153958 9.352119 5.086559 2.591445 8.114447 24 C 6.333386 8.483515 4.247804 3.510765 7.293868 25 C 5.497818 7.681104 2.867050 4.833027 6.595720 26 C 4.046125 4.374286 4.428894 11.355116 4.672009 27 C 4.424969 4.466751 5.189293 11.529599 4.794659 28 C 5.516533 5.054140 6.538651 12.845463 5.653715 29 C 6.208651 5.531386 7.209827 13.931133 6.336004 30 C 5.945523 5.452615 6.688143 13.797032 6.243174 31 C 4.932882 4.895907 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311791 9.590247 1.081614 33 H 3.231099 2.147082 6.148223 12.259000 3.143907 34 H 3.201826 4.964699 1.937982 8.169618 4.325854 35 H 5.080487 6.137189 3.321331 10.944400 6.141040 36 H 6.853708 8.903571 3.348550 7.711435 8.154739 37 H 6.862218 9.081599 4.070836 5.633878 8.060604 38 H 8.054057 10.286597 5.833976 3.487585 9.081618 39 H 6.598469 8.626267 4.888262 3.493139 7.434535 40 H 5.089233 7.160171 2.518059 5.648465 6.162355 41 H 4.207375 4.510718 4.934046 10.724502 4.581883 42 H 7.157949 6.259519 8.283499 14.934050 7.164455 43 H 6.741330 6.134120 7.447121 14.706842 7.016194 44 H 3.253882 3.964112 4.089458 10.979836 4.115340 45 H 2.503608 4.182481 2.757610 9.222776 3.736343 46 H 5.620918 6.929868 2.987794 9.629759 6.638846 47 H 6.624317 7.908859 3.466985 10.530735 7.727014 48 H 6.082188 6.931859 4.177759 11.319914 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201066 4.781588 4.814262 3.912139 4.671089 18 C 6.654100 4.379649 4.269152 3.668531 4.344413 19 C 10.347430 8.967278 8.931532 8.917520 9.256025 20 C 7.363531 5.360687 5.283151 4.931260 5.474570 21 C 8.356868 6.405025 6.528718 6.143627 6.764497 22 C 9.233402 7.485455 7.595810 7.341333 7.878815 23 C 9.229303 7.676557 7.630753 7.540170 7.927114 24 C 8.337967 6.830269 6.598517 6.595056 6.865475 25 C 7.362442 5.630395 5.342189 5.233176 5.556328 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578583 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806485 4.768241 4.659182 29 C 4.692152 5.078043 4.349579 5.121794 5.098814 30 C 4.377423 4.391277 3.848008 4.420006 4.640089 31 C 3.687256 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865854 5.897363 34 H 4.335542 2.645419 1.922152 2.490588 3.086361 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121778 5.739934 5.873583 4.948500 5.670590 37 H 8.604350 6.557593 6.819639 6.309623 7.042770 38 H 10.074163 8.348319 8.558672 8.273504 8.858489 39 H 8.582959 7.287380 6.940363 7.071512 7.207821 40 H 6.806519 5.139104 4.622466 4.606712 4.783128 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524752 6.125767 5.433381 6.173122 6.063917 43 H 5.035317 5.072336 4.697070 5.094412 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874840 8.755639 29 C 6.573442 8.982842 8.551298 12.920847 9.549410 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764079 32 H 6.734758 7.891966 7.003000 8.833046 7.088820 33 H 5.726391 7.627598 7.211632 11.268012 8.068060 34 H 2.449424 4.198627 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740048 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912613 42 H 7.638203 10.049923 9.628216 13.939480 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387556 5.143014 5.010745 9.886222 6.130930 45 H 2.546512 3.913556 3.528521 8.130973 4.476559 46 H 2.764271 4.797626 4.187032 8.566511 5.081471 47 H 2.690368 4.481643 4.391715 9.422107 5.575194 48 H 3.434142 5.704554 5.400857 10.235447 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037207 9.080041 9.037086 7.928984 6.716767 27 C 8.706945 9.616765 9.374745 8.153616 7.066769 28 C 10.089807 11.000315 10.734776 9.492244 8.429269 29 C 10.846832 11.857037 11.718215 10.530617 9.386351 30 C 10.325529 11.435307 11.459013 10.365937 9.133235 31 C 8.970762 10.103968 10.188217 9.146923 7.882903 32 H 7.861675 8.307896 8.037765 7.274600 6.769224 33 H 9.091089 10.051042 10.100864 9.189867 8.135229 34 H 5.119816 6.011376 5.855898 4.737742 3.548400 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929322 4.249268 5.271651 5.283889 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056701 8.683344 7.410351 6.424806 42 H 11.924508 12.923848 12.756461 11.548464 10.425901 43 H 11.052965 12.214986 12.322073 11.275189 10.009889 44 H 7.096852 8.254951 8.566858 7.787665 6.550986 45 H 5.418776 6.521218 6.821034 6.100111 4.907641 46 H 6.437413 7.422767 7.300715 6.143293 4.914363 47 H 6.772034 7.925775 8.079168 7.113904 5.803904 48 H 7.827756 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636807 6.471267 7.242271 7.251106 33 H 3.123107 3.608485 4.018159 4.037132 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148751 10.518062 11.160997 10.515349 38 H 10.058888 10.640904 12.026468 12.853648 12.385875 39 H 8.153818 8.194060 9.479236 10.610488 10.587447 40 H 5.895937 6.129919 7.470298 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188118 3.927911 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956621 4.914234 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844002 8.692561 8.555306 5.240096 5.202169 37 H 9.137854 8.320758 9.275904 5.648708 6.813204 38 H 11.038831 9.063635 10.896906 7.035357 8.940032 39 H 9.445056 7.327849 9.457111 5.023247 8.080639 40 H 7.124043 6.406723 7.537783 2.760491 5.623177 41 H 3.368442 5.282089 4.153967 3.166232 4.518356 42 H 3.389593 8.028332 4.804126 6.929048 6.056312 43 H 2.135144 8.044030 4.123778 6.554277 4.566894 44 H 2.794774 5.150980 2.700689 3.634143 2.571259 45 H 4.099359 4.583055 3.797434 2.546995 3.019470 46 H 4.247887 7.381620 6.215946 2.660785 3.061639 47 H 4.429021 8.571897 6.826820 3.898462 2.516648 48 H 3.068108 7.874331 5.718275 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308863 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298455 4.957222 4.301647 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814379 10.102513 7.348776 5.443110 42 H 11.085497 12.244295 13.925652 11.587187 9.496232 43 H 9.711947 11.159180 13.134121 11.549283 9.234262 44 H 6.034578 7.108876 9.064564 8.301809 6.104204 45 H 4.819491 5.519731 7.341620 6.672106 4.591784 46 H 5.809224 6.874066 8.448864 6.369897 4.033721 47 H 5.372345 6.959549 8.856140 7.532475 5.145936 48 H 6.701115 8.107871 9.919504 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492224 6.400050 6.061613 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152893515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3586 1031. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000067 -0.000000995 -0.000000768 2 9 -0.000000021 -0.000000162 -0.000000141 3 9 0.000000887 0.000001371 0.000000560 4 8 0.000000202 0.000000402 0.000000160 5 7 -0.000000548 0.000000478 0.000000790 6 7 -0.000000674 0.000000133 0.000000547 7 7 -0.000000931 0.000000892 0.000001179 8 7 0.000000098 -0.000000394 -0.000000274 9 7 -0.000000234 -0.000000212 0.000000053 10 6 -0.000000909 0.000000619 0.000001169 11 6 -0.000000596 0.000000223 0.000000524 12 6 -0.000000417 0.000000120 0.000000304 13 6 0.000000195 0.000000011 0.000000020 14 6 0.000000236 -0.000000264 -0.000000351 15 6 0.000000748 -0.000000087 -0.000000581 16 6 -0.000000025 -0.000000463 -0.000000470 17 6 -0.000000163 -0.000001066 -0.000000701 18 6 -0.000000052 -0.000000649 -0.000000463 19 6 -0.000000213 -0.000000251 -0.000000055 20 6 -0.000000135 -0.000000564 -0.000000404 21 6 -0.000000417 -0.000000813 -0.000000478 22 6 -0.000000587 -0.000000684 -0.000000293 23 6 -0.000000141 -0.000000402 -0.000000181 24 6 0.000000069 -0.000000060 -0.000000210 25 6 0.000000008 -0.000000142 -0.000000199 26 6 0.000000287 0.000000390 0.000000091 27 6 0.000000481 0.000000759 0.000000331 28 6 0.000000755 0.000000953 0.000000351 29 6 0.000000574 0.000000859 0.000000320 30 6 0.000000330 0.000000462 0.000000176 31 6 0.000000245 0.000000198 0.000000039 32 1 -0.000000934 0.000000792 0.000001280 33 1 -0.000000576 0.000000431 0.000000752 34 1 0.000000147 0.000000174 -0.000000008 35 1 0.000000177 -0.000000422 -0.000000445 36 1 -0.000000378 -0.000001302 -0.000000855 37 1 -0.000000585 -0.000001152 -0.000000544 38 1 -0.000000653 -0.000000969 -0.000000347 39 1 0.000000256 0.000000214 0.000000017 40 1 0.000000313 0.000000032 -0.000000124 41 1 0.000000565 0.000000877 0.000000360 42 1 0.000000741 0.000001040 0.000000365 43 1 0.000000310 0.000000323 0.000000062 44 1 -0.000000499 -0.000000244 0.000000192 45 1 -0.000000515 -0.000000265 0.000000091 46 1 0.000000870 0.000000094 -0.000000476 47 1 0.000000885 -0.000000342 -0.000000842 48 1 0.000000888 0.000000056 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 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=-6.42D-12 R= 5.67D-01 Trust test= 5.67D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.00479667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 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0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.257367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191256 5.098502 6 7 0 2.098569 10.919097 5.979709 7 7 0 2.727753 12.578491 4.577374 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215548 11.981486 10 6 0 3.039442 11.775700 5.626273 11 6 0 1.508603 12.177248 4.271046 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279770 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697874 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373148 10.060943 22 6 0 0.817160 5.799521 10.912014 23 6 0 2.015258 5.289618 10.393449 24 6 0 2.268004 5.364660 9.017974 25 6 0 1.329343 5.937606 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305667 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984003 11.826400 6.150795 33 1 0 0.881828 12.566878 3.480838 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071789 8.952311 37 1 0 -1.024518 6.785524 10.479748 38 1 0 0.627226 5.750538 11.978822 39 1 0 3.196426 4.971451 8.617810 40 1 0 1.520082 5.990584 7.108874 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430106 10.843369 -0.980663 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937600 11.088651 4.821835 45 1 0 -0.264825 10.108359 6.138165 46 1 0 -0.464706 6.500488 3.634450 47 1 0 -2.240776 6.497984 3.633347 48 1 0 -1.355304 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431361 3.904227 5.598978 2.832829 0.000000 6 N 5.897991 5.201973 6.229323 3.087744 1.348211 7 N 7.617659 5.368580 5.632447 4.462120 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359412 9 N 9.344968 12.690848 13.175351 9.030893 10.150122 10 C 7.183258 5.873626 6.196088 4.046334 2.079170 11 C 6.594926 4.059612 5.214794 3.773703 1.345978 12 C 4.082269 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527364 4.987028 5.904091 18 C 2.541438 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996029 9.149156 20 C 3.980823 7.627109 9.487870 4.765583 6.028472 21 C 4.697831 8.716326 10.843324 6.088779 7.024702 22 C 6.071532 9.943519 11.643307 6.976334 7.934515 23 C 6.761467 10.213690 11.229751 6.781303 7.979721 24 C 6.292358 9.306082 9.926474 5.622816 7.116214 25 C 4.977433 7.985135 8.984961 4.484015 6.091869 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961157 6.948732 6.857890 4.775336 3.121048 33 H 6.793466 3.460632 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230839 10.606883 6.051085 6.828121 37 H 4.422072 8.723769 11.369337 6.589991 7.276437 38 H 6.770049 10.806066 12.691770 7.998584 8.785117 39 H 7.118073 9.748723 9.769038 5.809882 7.443328 40 H 4.919145 7.364789 7.974902 3.631093 5.590397 41 H 6.557861 4.511602 2.590678 2.242620 3.761664 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156929 2.309379 6.129584 3.357636 2.073869 45 H 3.483352 3.833426 6.766255 2.730057 2.039104 46 H 4.209359 4.649950 5.476544 2.608508 5.161662 47 H 3.466510 4.391131 6.573764 3.933046 5.952801 48 H 4.608319 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401535 0.000000 9 N 9.149613 11.217078 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902634 0.000000 11 C 2.202393 1.319529 5.646977 11.309427 2.083591 12 C 2.426119 3.598539 3.370295 10.045093 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285088 14 C 4.598567 5.887866 2.477496 10.048367 5.715636 15 C 5.728481 6.915863 3.170396 10.356443 6.767158 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986428 8.013300 2.305159 7.757095 7.302855 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212911 10.341305 6.483990 1.162038 9.051967 20 C 5.586512 7.825187 2.460862 5.391117 6.800054 21 C 6.496898 8.754497 3.730215 4.829993 7.667255 22 C 7.223552 9.472723 4.874596 3.508028 8.282048 23 C 7.153956 9.352115 5.086559 2.591445 8.114443 24 C 6.333367 8.483493 4.247803 3.510765 7.293846 25 C 5.497798 7.681082 2.867048 4.833027 6.595698 26 C 4.046127 4.374286 4.428894 11.355115 4.672011 27 C 4.424972 4.466750 5.189292 11.529598 4.794663 28 C 5.516536 5.054140 6.538651 12.845462 5.653719 29 C 6.208654 5.531386 7.209826 13.931132 6.336008 30 C 5.945525 5.452616 6.688143 13.797032 6.243177 31 C 4.932884 4.895908 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311790 9.590241 1.081614 33 H 3.231099 2.147082 6.148220 12.258995 3.143907 34 H 3.201827 4.964697 1.937981 8.169618 4.325855 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903579 3.348550 7.711436 8.154746 37 H 6.862248 9.081631 4.070839 5.633877 8.060636 38 H 8.054080 10.286622 5.833978 3.487585 9.081643 39 H 6.598436 8.626230 4.888259 3.493139 7.434497 40 H 5.089195 7.160132 2.518055 5.648465 6.162315 41 H 4.207378 4.510717 4.934045 10.724500 4.581887 42 H 7.157952 6.259521 8.283498 14.934049 7.164460 43 H 6.741332 6.134122 7.447121 14.706842 7.016197 44 H 3.253881 3.964113 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757609 9.222774 3.736341 46 H 5.620919 6.929865 2.987797 9.629763 6.638847 47 H 6.624317 7.908858 3.466985 10.530736 7.727014 48 H 6.082190 6.931859 4.177760 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347426 8.967277 8.931532 8.917520 9.256027 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356885 6.405038 6.528725 6.143629 6.764495 22 C 9.233415 7.485465 7.595816 7.341335 7.878813 23 C 9.229300 7.676556 7.630752 7.540171 7.927115 24 C 8.337948 6.830257 6.598510 6.595055 6.865479 25 C 7.362422 5.630383 5.342181 5.233174 5.556333 26 C 3.298431 2.513575 1.523527 2.534455 2.996352 27 C 3.698459 3.578584 2.531648 3.620543 3.664088 28 C 4.368060 4.719046 3.806486 4.768241 4.659181 29 C 4.692147 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391278 3.848008 4.420006 4.640087 31 C 3.687253 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568696 4.865850 5.897356 34 H 4.335537 2.645419 1.922151 2.490588 3.086361 35 H 4.918216 2.741259 2.168083 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670587 37 H 8.604381 6.557616 6.819652 6.309627 7.042766 38 H 10.074187 8.348336 8.558681 8.273507 8.858486 39 H 8.582926 7.287360 6.940351 7.071510 7.207827 40 H 6.806483 5.139080 4.622450 4.606709 4.783136 41 H 3.970074 3.816285 2.721735 3.860952 3.815911 42 H 5.524747 6.125767 5.433381 6.173122 6.063915 43 H 5.035316 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908387 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764079 32 H 6.734759 7.891971 7.003002 8.833040 7.088819 33 H 5.726391 7.627606 7.211634 11.268008 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387557 5.143020 5.010747 9.886220 6.130931 45 H 2.546514 3.913564 3.528524 8.130972 4.476561 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481637 4.391712 9.422108 5.575192 48 H 3.434141 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000320 10.734775 9.492236 8.429261 29 C 10.846838 11.857043 11.718214 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861692 8.307911 8.037761 7.274576 6.769201 33 H 9.091105 10.051054 10.100861 9.189848 8.135210 34 H 5.119823 6.011382 5.855898 4.737735 3.548392 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683342 7.410343 6.424798 42 H 11.924514 12.923853 12.756461 11.548457 10.425894 43 H 11.052972 12.214992 12.322073 11.275183 10.009883 44 H 7.096864 8.254960 8.566857 7.787654 6.550975 45 H 5.418789 6.521228 6.821033 6.100099 4.907627 46 H 6.437412 7.422767 7.300718 6.143300 4.914370 47 H 6.772027 7.925769 8.079168 7.113911 5.803910 48 H 7.827755 8.929296 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636813 6.471275 7.242277 7.251111 33 H 3.123097 3.608472 4.018145 4.037121 3.598049 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338183 9.148763 10.518073 11.161009 10.515362 38 H 10.058897 10.640913 12.026477 12.853657 12.385884 39 H 8.153806 8.194047 9.479223 10.610476 10.587435 40 H 5.895922 6.129904 7.470283 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504158 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956623 4.914227 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844004 8.692567 8.555316 5.240097 5.202169 37 H 9.137867 8.320790 9.275935 5.648720 6.813209 38 H 11.038841 9.063661 10.896928 7.035366 8.940035 39 H 9.445045 7.327808 9.457080 5.023235 8.080635 40 H 7.124030 6.406682 7.537749 2.760472 5.623173 41 H 3.368442 5.282096 4.153953 3.166231 4.518356 42 H 3.389593 8.028339 4.804115 6.929047 6.056312 43 H 2.135144 8.044034 4.123773 6.554277 4.566895 44 H 2.794776 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019469 46 H 4.247884 7.381622 6.215935 2.660785 3.061638 47 H 4.429021 8.571898 6.826815 3.898462 2.516649 48 H 3.068106 7.874335 5.718266 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301648 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814390 10.102521 7.348762 5.443093 42 H 11.085498 12.244307 13.925661 11.587175 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034584 7.108898 9.064579 8.301791 6.104182 45 H 4.819499 5.519756 7.341637 6.672086 4.591758 46 H 5.809221 6.874062 8.448862 6.369907 4.033734 47 H 5.372338 6.959538 8.856131 7.532486 5.145950 48 H 6.701112 8.107868 9.919503 8.081774 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396052 47 H 4.894153 6.877868 5.989447 4.917825 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153402643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000012 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000128 -0.000001023 -0.000000741 2 9 -0.000000024 -0.000000156 -0.000000105 3 9 0.000000915 0.000001367 0.000000546 4 8 0.000000256 0.000000300 0.000000095 5 7 -0.000000600 -0.000000012 0.000000246 6 7 -0.000000732 0.000000578 0.000001062 7 7 -0.000000709 0.000000461 0.000001004 8 7 0.000000091 -0.000000348 -0.000000400 9 7 -0.000000299 -0.000000143 -0.000000023 10 6 -0.000000783 0.000000717 0.000000900 11 6 -0.000000707 0.000000868 0.000001186 12 6 -0.000000377 -0.000000248 0.000000104 13 6 -0.000000007 0.000000177 0.000000034 14 6 0.000000301 -0.000000241 -0.000000394 15 6 0.000000757 -0.000000110 -0.000000557 16 6 0.000000119 -0.000000493 -0.000000480 17 6 -0.000000255 -0.000000982 -0.000000732 18 6 -0.000000169 -0.000000684 -0.000000432 19 6 -0.000000138 -0.000000356 0.000000041 20 6 -0.000000148 -0.000000551 -0.000000348 21 6 -0.000000409 -0.000000840 -0.000000423 22 6 -0.000000402 -0.000000739 -0.000000333 23 6 -0.000000285 -0.000000308 -0.000000186 24 6 0.000000055 -0.000000094 -0.000000113 25 6 0.000000122 -0.000000197 -0.000000210 26 6 0.000000269 0.000000333 0.000000149 27 6 0.000000563 0.000000752 0.000000246 28 6 0.000000607 0.000001024 0.000000403 29 6 0.000000638 0.000000830 0.000000307 30 6 0.000000409 0.000000443 0.000000094 31 6 0.000000163 0.000000246 0.000000046 32 1 -0.000000979 0.000000774 0.000001244 33 1 -0.000000612 0.000000454 0.000000758 34 1 0.000000146 0.000000153 0.000000106 35 1 0.000000153 -0.000000417 -0.000000446 36 1 -0.000000324 -0.000001303 -0.000000858 37 1 -0.000000589 -0.000001106 -0.000000548 38 1 -0.000000624 -0.000000945 -0.000000376 39 1 0.000000238 0.000000192 0.000000029 40 1 0.000000277 0.000000028 -0.000000186 41 1 0.000000588 0.000000877 0.000000358 42 1 0.000000731 0.000001031 0.000000405 43 1 0.000000301 0.000000321 0.000000079 44 1 -0.000000498 -0.000000186 0.000000114 45 1 -0.000000531 -0.000000248 0.000000173 46 1 0.000000875 0.000000082 -0.000000482 47 1 0.000000858 -0.000000353 -0.000000841 48 1 0.000000898 0.000000071 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000042 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=-6.26D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.07693949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.119252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017050 10.803553 2.800265 3 9 0 2.367693 9.393054 -0.053796 4 8 0 1.083267 8.432205 4.456985 5 7 0 1.115164 11.191258 5.098504 6 7 0 2.098566 10.919101 5.979709 7 7 0 2.727745 12.578498 4.577375 8 7 0 -0.485000 7.382052 6.489157 9 7 0 3.758844 4.215542 11.981485 10 6 0 3.039438 11.775705 5.626272 11 6 0 1.508593 12.177257 4.271053 12 6 0 -0.112517 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335511 4.372089 15 6 0 -1.352992 7.109445 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279774 8.045879 18 6 0 -0.861744 7.036277 7.768035 19 6 0 2.977918 4.697868 11.268852 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112205 6.373165 10.060945 22 6 0 0.817167 5.799536 10.912016 23 6 0 2.015257 5.289614 10.393449 24 6 0 2.267995 5.364639 9.017971 25 6 0 1.329335 5.937587 8.174886 26 6 0 0.057232 9.651101 2.724518 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310028 10.521391 0.047567 30 6 0 -0.809290 10.873658 0.794003 31 6 0 -0.914874 10.437467 2.104075 32 1 0 3.984001 11.826403 6.150790 33 1 0 0.881815 12.566890 3.480848 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964070 4.134454 36 1 0 -2.732085 7.071795 8.952313 37 1 0 -1.024502 6.785556 10.479751 38 1 0 0.627240 5.750567 11.978826 39 1 0 3.196410 4.971415 8.617805 40 1 0 1.520068 5.990552 7.108870 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980662 43 1 0 -1.602561 11.481859 0.373419 44 1 0 -0.937603 11.088648 4.821834 45 1 0 -0.264828 10.108357 6.138165 46 1 0 -0.464701 6.500484 3.634452 47 1 0 -2.240771 6.497979 3.633344 48 1 0 -1.355296 7.415904 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787497 0.000000 5 N 5.431355 3.904226 5.598978 2.832832 0.000000 6 N 5.897986 5.201972 6.229320 3.087745 1.348211 7 N 7.617653 5.368577 5.632445 4.462123 2.190074 8 N 2.554129 5.259446 7.415674 2.773447 4.359414 9 N 9.344968 12.690849 13.175353 9.030895 10.150128 10 C 7.183253 5.873624 6.196082 4.046334 2.079170 11 C 6.594919 4.059611 5.214802 3.773710 1.345978 12 C 4.082263 3.014365 5.819784 2.420188 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809501 5.599081 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987027 5.904085 18 C 2.541438 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573506 12.272713 7.996030 9.149161 20 C 3.980823 7.627109 9.487871 4.765583 6.028472 21 C 4.697831 8.716321 10.843320 6.088773 7.024690 22 C 6.071533 9.943515 11.643304 6.976330 7.934506 23 C 6.761467 10.213690 11.229753 6.781304 7.979725 24 C 6.292357 9.306087 9.926481 5.622822 7.116230 25 C 4.977433 7.985141 8.984968 4.484023 6.091885 26 C 5.256061 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911243 2.342795 3.606130 4.791650 4.725793 31 C 5.591022 1.354064 4.064782 3.681010 3.695383 32 H 7.961153 6.948730 6.857881 4.775334 3.121048 33 H 6.793457 3.460631 4.977427 4.253122 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051083 6.828114 37 H 4.422073 8.723758 11.369329 6.589981 7.276414 38 H 6.770050 10.806059 12.691763 7.998576 8.785102 39 H 7.118072 9.748732 9.769049 5.809894 7.443354 40 H 4.919143 7.364799 7.974915 3.631109 5.590426 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349188 2.553719 4.506499 5.761040 5.458654 44 H 4.156922 2.309378 6.129583 3.357636 2.073868 45 H 3.483345 3.833426 6.766255 2.730058 2.039105 46 H 4.209362 4.649952 5.476548 2.608507 5.161664 47 H 3.466517 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474442 4.879196 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401538 0.000000 9 N 9.149620 11.217087 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902643 0.000000 11 C 2.202392 1.319529 5.646981 11.309434 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299055 4.401204 2.971501 10.015630 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715636 15 C 5.728482 6.915864 3.170394 10.356440 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986424 8.013295 2.305159 7.757095 7.302851 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212918 10.341314 6.483990 1.162038 9.051976 20 C 5.586514 7.825188 2.460862 5.391117 6.800056 21 C 6.496886 8.754485 3.730214 4.829993 7.667243 22 C 7.223543 9.472714 4.874596 3.508029 8.282039 23 C 7.153961 9.352122 5.086559 2.591445 8.114450 24 C 6.333387 8.483515 4.247804 3.510765 7.293868 25 C 5.497818 7.681102 2.867050 4.833027 6.595719 26 C 4.046126 4.374285 4.428894 11.355117 4.672009 27 C 4.424970 4.466749 5.189293 11.529600 4.794659 28 C 5.516534 5.054138 6.538651 12.845463 5.653714 29 C 6.208652 5.531384 7.209827 13.931134 6.336003 30 C 5.945523 5.452613 6.688143 13.797033 6.243173 31 C 4.932883 4.895906 5.361837 12.574547 5.461989 32 H 2.099364 2.149293 6.311792 9.590251 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201828 4.964699 1.937982 8.169619 4.325855 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853709 8.903572 3.348550 7.711435 8.154740 37 H 6.862224 9.081606 4.070837 5.633878 8.060611 38 H 8.054063 10.286604 5.833977 3.487586 9.081625 39 H 6.598468 8.626264 4.888261 3.493139 7.434532 40 H 5.089230 7.160166 2.518058 5.648466 6.162351 41 H 4.207377 4.510717 4.934046 10.724502 4.581883 42 H 7.157950 6.259517 8.283499 14.934051 7.164454 43 H 6.741330 6.134119 7.447121 14.706843 7.016193 44 H 3.253882 3.964113 4.089458 10.979836 4.115340 45 H 2.503607 4.182482 2.757610 9.222777 3.736343 46 H 5.620920 6.929867 2.987794 9.629759 6.638846 47 H 6.624318 7.908858 3.466985 10.530734 7.727014 48 H 6.082189 6.931858 4.177759 11.319913 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479400 17 C 7.201067 4.781588 4.814262 3.912139 4.671089 18 C 6.654101 4.379649 4.269153 3.668531 4.344413 19 C 10.347433 8.967280 8.931533 8.917520 9.256025 20 C 7.363532 5.360687 5.283152 4.931260 5.474570 21 C 8.356873 6.405028 6.528720 6.143628 6.764496 22 C 9.233406 7.485457 7.595812 7.341334 7.878814 23 C 9.229305 7.676558 7.630753 7.540171 7.927113 24 C 8.337967 6.830268 6.598517 6.595056 6.865475 25 C 7.362441 5.630394 5.342188 5.233176 5.556328 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698466 3.578584 2.531648 3.620543 3.664090 28 C 4.368066 4.719046 3.806486 4.768241 4.659182 29 C 4.692152 5.078043 4.349579 5.121794 5.098814 30 C 4.377422 4.391278 3.848008 4.420006 4.640089 31 C 3.687255 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865854 5.897363 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121779 5.739934 5.873583 4.948500 5.670590 37 H 8.604356 6.557597 6.819642 6.309624 7.042769 38 H 10.074169 8.348323 8.558674 8.273505 8.858488 39 H 8.582957 7.287378 6.940362 7.071512 7.207821 40 H 6.806516 5.139101 4.622464 4.606712 4.783128 41 H 3.970083 3.816285 2.721735 3.860953 3.815912 42 H 5.524752 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736004 9.093681 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734759 7.891968 7.003002 8.833050 7.088822 33 H 5.726391 7.627598 7.211633 11.268014 8.068061 34 H 2.449424 4.198627 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627684 9.867903 44 H 3.387555 5.143013 5.010745 9.886223 6.130930 45 H 2.546513 3.913557 3.528521 8.130974 4.476560 46 H 2.764271 4.797626 4.187031 8.566511 5.081471 47 H 2.690368 4.481643 4.391714 9.422106 5.575193 48 H 3.434142 5.704554 5.400857 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037086 7.928983 6.716766 27 C 8.706946 9.616766 9.374746 8.153615 7.066768 28 C 10.089808 11.000316 10.734777 9.492243 8.429268 29 C 10.846834 11.857039 11.718216 10.530616 9.386350 30 C 10.325531 11.435308 11.459013 10.365936 9.133234 31 C 8.970764 10.103969 10.188218 9.146923 7.882902 32 H 7.861680 8.307902 8.037768 7.274600 6.769223 33 H 9.091093 10.051045 10.100865 9.189866 8.135227 34 H 5.119817 6.011378 5.855898 4.737741 3.548399 35 H 6.800500 8.070178 8.399377 7.541775 6.166719 36 H 2.929321 4.249268 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683344 7.410351 6.424805 42 H 11.924509 12.923849 12.756462 11.548463 10.425900 43 H 11.052967 12.214987 12.322074 11.275188 10.009888 44 H 7.096854 8.254952 8.566859 7.787663 6.550984 45 H 5.418778 6.521220 6.821035 6.100110 4.907639 46 H 6.437412 7.422766 7.300715 6.143293 4.914363 47 H 6.772032 7.925773 8.079167 7.113904 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636806 6.471267 7.242270 7.251105 33 H 3.123107 3.608485 4.018158 4.037131 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338173 9.148754 10.518064 11.160999 10.515352 38 H 10.058890 10.640906 12.026470 12.853650 12.385877 39 H 8.153817 8.194058 9.479235 10.610487 10.587445 40 H 5.895935 6.129917 7.470296 8.476715 8.315539 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188118 3.927911 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107738 4.159383 0.000000 34 H 4.433068 4.956622 4.914234 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844002 8.692562 8.555306 5.240096 5.202169 37 H 9.137856 8.320766 9.275910 5.648710 6.813205 38 H 11.038833 9.063643 10.896911 7.035359 8.940033 39 H 9.445055 7.327846 9.457109 5.023246 8.080638 40 H 7.124042 6.406719 7.537780 2.760489 5.623176 41 H 3.368442 5.282089 4.153967 3.166232 4.518356 42 H 3.389593 8.028331 4.804125 6.929048 6.056312 43 H 2.135144 8.044029 4.123777 6.554277 4.566895 44 H 2.794775 5.150980 2.700690 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546995 3.019470 46 H 4.247887 7.381620 6.215945 2.660784 3.061639 47 H 4.429021 8.571897 6.826820 3.898462 2.516648 48 H 3.068108 7.874330 5.718274 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814381 10.102515 7.348774 5.443108 42 H 11.085497 12.244297 13.925654 11.587186 9.496231 43 H 9.711947 11.159183 13.134123 11.549282 9.234260 44 H 6.034577 7.108880 9.064566 8.301807 6.104200 45 H 4.819491 5.519736 7.341624 6.672104 4.591780 46 H 5.809224 6.874065 8.448863 6.369897 4.033722 47 H 5.372345 6.959547 8.856138 7.532476 5.145937 48 H 6.701115 8.107870 9.919503 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400049 6.061613 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917824 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152090601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000009 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000091 -0.000000991 -0.000000764 2 9 -0.000000009 -0.000000173 -0.000000127 3 9 0.000000903 0.000001365 0.000000550 4 8 0.000000232 0.000000388 0.000000156 5 7 -0.000000723 0.000000650 0.000000956 6 7 -0.000000550 0.000000039 0.000000369 7 7 -0.000001005 0.000001063 0.000001369 8 7 0.000000075 -0.000000385 -0.000000303 9 7 -0.000000249 -0.000000212 0.000000040 10 6 -0.000000851 0.000000591 0.000001196 11 6 -0.000000485 -0.000000063 0.000000294 12 6 -0.000000456 0.000000108 0.000000314 13 6 0.000000177 0.000000089 0.000000024 14 6 0.000000251 -0.000000237 -0.000000354 15 6 0.000000765 -0.000000089 -0.000000563 16 6 0.000000027 -0.000000509 -0.000000454 17 6 -0.000000189 -0.000001069 -0.000000709 18 6 -0.000000055 -0.000000625 -0.000000503 19 6 -0.000000330 -0.000000160 -0.000000165 20 6 -0.000000137 -0.000000558 -0.000000406 21 6 -0.000000383 -0.000000844 -0.000000414 22 6 -0.000000413 -0.000000767 -0.000000340 23 6 -0.000000167 -0.000000395 -0.000000165 24 6 0.000000053 -0.000000076 -0.000000044 25 6 0.000000072 -0.000000177 -0.000000186 26 6 0.000000282 0.000000377 0.000000113 27 6 0.000000490 0.000000755 0.000000325 28 6 0.000000721 0.000000968 0.000000369 29 6 0.000000592 0.000000849 0.000000308 30 6 0.000000342 0.000000458 0.000000165 31 6 0.000000226 0.000000214 0.000000064 32 1 -0.000000932 0.000000809 0.000001288 33 1 -0.000000583 0.000000430 0.000000733 34 1 0.000000159 0.000000165 0.000000001 35 1 0.000000160 -0.000000411 -0.000000456 36 1 -0.000000381 -0.000001308 -0.000000839 37 1 -0.000000609 -0.000001144 -0.000000549 38 1 -0.000000658 -0.000000968 -0.000000394 39 1 0.000000223 0.000000240 0.000000024 40 1 0.000000304 0.000000050 -0.000000139 41 1 0.000000568 0.000000878 0.000000358 42 1 0.000000740 0.000001039 0.000000370 43 1 0.000000308 0.000000323 0.000000069 44 1 -0.000000519 -0.000000232 0.000000168 45 1 -0.000000527 -0.000000269 0.000000090 46 1 0.000000864 0.000000097 -0.000000479 47 1 0.000000876 -0.000000344 -0.000000838 48 1 0.000000890 0.000000063 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000054 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.00D-11 DEPred=-7.12D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.21611005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 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0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 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=-1.585442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017048 10.803559 2.800267 3 9 0 2.367684 9.393042 -0.053800 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115171 11.191255 5.098502 6 7 0 2.098570 10.919096 5.979710 7 7 0 2.727758 12.578487 4.577373 8 7 0 -0.485002 7.382058 6.489159 9 7 0 3.758849 4.215552 11.981485 10 6 0 3.039445 11.775698 5.626275 11 6 0 1.508610 12.177243 4.271042 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335517 4.372092 15 6 0 -1.353001 7.109452 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977921 4.697877 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112219 6.373138 10.060942 22 6 0 0.817155 5.799511 10.912013 23 6 0 2.015259 5.289620 10.393449 24 6 0 2.268010 5.364673 9.017975 25 6 0 1.329348 5.937618 8.174891 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521387 0.047565 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984005 11.826398 6.150799 33 1 0 0.881837 12.566872 3.480832 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732091 7.071786 8.952310 37 1 0 -1.024528 6.785504 10.479746 38 1 0 0.627217 5.750520 11.978819 39 1 0 3.196437 4.971473 8.617812 40 1 0 1.520091 5.990604 7.108877 41 1 0 1.954790 8.699936 2.408056 42 1 0 0.430104 10.843367 -0.980664 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937598 11.088653 4.821835 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464709 6.500489 3.634450 47 1 0 -2.240780 6.497987 3.633349 48 1 0 -1.355308 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904227 5.598980 2.832828 0.000000 6 N 5.897993 5.201973 6.229327 3.087744 1.348211 7 N 7.617662 5.368581 5.632449 4.462119 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359411 9 N 9.344968 12.690847 13.175349 9.030892 10.150119 10 C 7.183260 5.873627 6.196093 4.046335 2.079170 11 C 6.594930 4.059612 5.214791 3.773699 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493499 14 C 2.843845 3.001303 5.875586 2.435920 3.841394 15 C 3.714104 3.809499 5.599078 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936183 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904094 18 C 2.541439 6.340810 8.784343 4.085921 5.319629 19 C 8.185959 11.573504 12.272710 7.996028 9.149153 20 C 3.980823 7.627109 9.487869 4.765583 6.028472 21 C 4.697831 8.716330 10.843327 6.088782 7.024710 22 C 6.071532 9.943522 11.643309 6.976337 7.934521 23 C 6.761467 10.213689 11.229750 6.781302 7.979719 24 C 6.292358 9.306079 9.926469 5.622811 7.116204 25 C 4.977434 7.985132 8.984957 4.484010 6.091858 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340744 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681009 3.695384 32 H 7.961159 6.948734 6.857898 4.775337 3.121048 33 H 6.793471 3.460632 4.977406 4.253107 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221133 3.353831 4.118529 36 H 2.449561 7.230841 10.606883 6.051085 6.828125 37 H 4.422072 8.723776 11.369343 6.589998 7.276451 38 H 6.770049 10.806071 12.691774 7.998588 8.785127 39 H 7.118074 9.748717 9.769030 5.809874 7.443312 40 H 4.919146 7.364782 7.974894 3.631083 5.590379 41 H 6.557860 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156934 2.309379 6.129584 3.357636 2.073869 45 H 3.483356 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649949 5.476541 2.608508 5.161662 47 H 3.466507 4.391131 6.573762 3.933046 5.952801 48 H 4.608317 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149608 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902628 0.000000 11 C 2.202393 1.319529 5.646976 11.309422 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401204 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048367 5.715637 15 C 5.728482 6.915863 3.170397 10.356444 6.767159 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986430 8.013303 2.305159 7.757095 7.302857 18 C 5.199795 7.333551 1.377326 6.859996 6.501426 19 C 8.212907 10.341300 6.483990 1.162038 9.051961 20 C 5.586511 7.825185 2.460862 5.391117 6.800052 21 C 6.496905 8.754505 3.730216 4.829993 7.667262 22 C 7.223558 9.472728 4.874597 3.508028 8.282053 23 C 7.153952 9.352111 5.086559 2.591445 8.114439 24 C 6.333355 8.483480 4.247802 3.510765 7.293832 25 C 5.497786 7.681069 2.867048 4.833027 6.595684 26 C 4.046129 4.374287 4.428893 11.355114 4.672014 27 C 4.424975 4.466752 5.189292 11.529597 4.794667 28 C 5.516539 5.054142 6.538650 12.845460 5.653724 29 C 6.208657 5.531389 7.209826 13.931131 6.336012 30 C 5.945527 5.452619 6.688143 13.797031 6.243180 31 C 4.932885 4.895909 5.361836 12.574544 5.461995 32 H 2.099364 2.149293 6.311788 9.590234 1.081614 33 H 3.231099 2.147082 6.148218 12.258991 3.143907 34 H 3.201827 4.964695 1.937981 8.169618 4.325854 35 H 5.080485 6.137188 3.321331 10.944400 6.141040 36 H 6.853717 8.903583 3.348550 7.711438 8.154749 37 H 6.862263 9.081647 4.070841 5.633877 8.060651 38 H 8.054090 10.286633 5.833979 3.487585 9.081653 39 H 6.598417 8.626208 4.888258 3.493139 7.434475 40 H 5.089174 7.160110 2.518053 5.648465 6.162293 41 H 4.207381 4.510718 4.934044 10.724499 4.581891 42 H 7.157955 6.259523 8.283498 14.934048 7.164464 43 H 6.741334 6.134125 7.447121 14.706841 7.016200 44 H 3.253881 3.964114 4.089458 10.979833 4.115340 45 H 2.503604 4.182481 2.757608 9.222773 3.736340 46 H 5.620920 6.929864 2.987799 9.629765 6.638847 47 H 6.624317 7.908858 3.466986 10.530738 7.727015 48 H 6.082191 6.931859 4.177761 11.319919 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671084 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347421 8.967276 8.931531 8.917520 9.256028 20 C 7.363531 5.360689 5.283152 4.931260 5.474571 21 C 8.356893 6.405044 6.528729 6.143630 6.764494 22 C 9.233421 7.485470 7.595819 7.341336 7.878813 23 C 9.229296 7.676556 7.630752 7.540171 7.927117 24 C 8.337936 6.830251 6.598506 6.595054 6.865482 25 C 7.362411 5.630377 5.342177 5.233173 5.556335 26 C 3.298429 2.513576 1.523527 2.534455 2.996351 27 C 3.698456 3.578584 2.531648 3.620542 3.664087 28 C 4.368057 4.719047 3.806486 4.768240 4.659179 29 C 4.692146 5.078043 4.349579 5.121793 5.098810 30 C 4.377420 4.391278 3.848008 4.420006 4.640086 31 C 3.687253 3.108497 2.562035 3.122626 3.617299 32 H 3.127964 4.450961 5.212206 6.617681 7.616833 33 H 1.081243 2.861085 3.568693 4.865849 5.897352 34 H 4.335535 2.645419 1.922151 2.490588 3.086362 35 H 4.918215 2.741259 2.168082 1.093867 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670585 37 H 8.604397 6.557628 6.819659 6.309629 7.042764 38 H 10.074197 8.348344 8.558686 8.273508 8.858485 39 H 8.582907 7.287350 6.940344 7.071508 7.207831 40 H 6.806463 5.139067 4.622441 4.606707 4.783141 41 H 3.970071 3.816286 2.721735 3.860952 3.815909 42 H 5.524746 6.125767 5.433380 6.173121 6.063914 43 H 5.035316 5.072337 4.697070 5.094412 5.353370 44 H 2.733557 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043573 4.214329 2.777253 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755638 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209152 7.960238 12.736001 9.093681 31 C 4.524968 6.847028 6.606919 11.493037 7.764080 32 H 6.734759 7.891972 7.003001 8.833033 7.088817 33 H 5.726391 7.627610 7.211636 11.268004 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867904 44 H 3.387559 5.143024 5.010749 9.886220 6.130932 45 H 2.546515 3.913567 3.528526 8.130971 4.476562 46 H 2.764271 4.797623 4.187033 8.566517 5.081474 47 H 2.690366 4.481635 4.391711 9.422109 5.575192 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037085 7.928973 6.716755 27 C 8.706954 9.616772 9.374743 8.153604 7.066757 28 C 10.089816 11.000322 10.734774 9.492232 8.429257 29 C 10.846841 11.857045 11.718214 10.530606 9.386340 30 C 10.325539 11.435315 11.459012 10.365926 9.133224 31 C 8.970773 10.103976 10.188216 9.146913 7.882892 32 H 7.861699 8.307916 8.037755 7.274560 6.769186 33 H 9.091113 10.051060 10.100858 9.189837 8.135199 34 H 5.119826 6.011384 5.855897 4.737731 3.548387 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683341 7.410339 6.424793 42 H 11.924517 12.923855 12.756460 11.548453 10.425890 43 H 11.052975 12.214994 12.322073 11.275179 10.009879 44 H 7.096871 8.254965 8.566857 7.787648 6.550969 45 H 5.418797 6.521234 6.821033 6.100092 4.907620 46 H 6.437411 7.422767 7.300720 6.143303 4.914374 47 H 6.772024 7.925767 8.079169 7.113915 5.803915 48 H 7.827754 8.929296 8.928942 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647201 5.636819 6.471281 7.242282 7.251115 33 H 3.123093 3.608466 4.018139 4.037116 3.598047 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598269 10.022410 9.203770 37 H 8.338190 9.148769 10.518079 11.161015 10.515368 38 H 10.058902 10.640917 12.026481 12.853661 12.385888 39 H 8.153800 8.194039 9.479216 10.610469 10.587428 40 H 5.895914 6.129895 7.470275 8.476696 8.315521 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640500 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956624 4.914224 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844005 8.692568 8.555322 5.240098 5.202169 37 H 9.137873 8.320805 9.275950 5.648726 6.813211 38 H 11.038845 9.063671 10.896939 7.035370 8.940037 39 H 9.445039 7.327783 9.457062 5.023228 8.080633 40 H 7.124023 6.406658 7.537731 2.760461 5.623171 41 H 3.368442 5.282102 4.153947 3.166231 4.518355 42 H 3.389593 8.028345 4.804111 6.929047 6.056312 43 H 2.135144 8.044038 4.123772 6.554276 4.566895 44 H 2.794775 5.150979 2.700697 3.634144 2.571259 45 H 4.099360 4.583051 3.797437 2.546994 3.019468 46 H 4.247883 7.381624 6.215930 2.660786 3.061638 47 H 4.429021 8.571899 6.826812 3.898462 2.516649 48 H 3.068105 7.874338 5.718262 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308850 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814395 10.102525 7.348754 5.443084 42 H 11.085498 12.244313 13.925665 11.587168 9.496212 43 H 9.711950 11.159200 13.134135 11.549266 9.234244 44 H 6.034589 7.108911 9.064587 8.301781 6.104171 45 H 4.819503 5.519770 7.341646 6.672075 4.591745 46 H 5.809220 6.874061 8.448861 6.369912 4.033740 47 H 5.372335 6.959532 8.856127 7.532492 5.145958 48 H 6.701110 8.107868 9.919502 8.081778 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492218 6.400043 6.061609 4.762852 4.396053 47 H 4.894152 6.877867 5.989446 4.917825 4.818018 48 H 3.550421 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153821428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000185 -0.000001018 -0.000000762 2 9 -0.000000028 -0.000000147 -0.000000124 3 9 0.000000928 0.000001368 0.000000535 4 8 0.000000210 0.000000260 0.000000125 5 7 -0.000000332 -0.000000298 0.000000021 6 7 -0.000000929 0.000000811 0.000001250 7 7 -0.000000540 0.000000291 0.000000735 8 7 0.000000023 -0.000000325 -0.000000381 9 7 -0.000000277 -0.000000137 -0.000000010 10 6 -0.000000841 0.000000653 0.000000903 11 6 -0.000000981 0.000001199 0.000001576 12 6 -0.000000300 -0.000000290 0.000000078 13 6 -0.000000024 0.000000189 0.000000021 14 6 0.000000283 -0.000000250 -0.000000397 15 6 0.000000751 -0.000000126 -0.000000571 16 6 0.000000232 -0.000000505 -0.000000453 17 6 -0.000000224 -0.000000974 -0.000000697 18 6 -0.000000123 -0.000000714 -0.000000472 19 6 -0.000000051 -0.000000448 0.000000131 20 6 -0.000000154 -0.000000558 -0.000000311 21 6 -0.000000442 -0.000000807 -0.000000516 22 6 -0.000000522 -0.000000678 -0.000000298 23 6 -0.000000280 -0.000000298 -0.000000185 24 6 0.000000056 -0.000000074 -0.000000268 25 6 0.000000066 -0.000000171 -0.000000227 26 6 0.000000291 0.000000338 0.000000116 27 6 0.000000531 0.000000762 0.000000273 28 6 0.000000608 0.000001011 0.000000431 29 6 0.000000626 0.000000846 0.000000298 30 6 0.000000392 0.000000444 0.000000110 31 6 0.000000202 0.000000217 0.000000043 32 1 -0.000000970 0.000000768 0.000001227 33 1 -0.000000604 0.000000473 0.000000759 34 1 0.000000155 0.000000176 0.000000086 35 1 0.000000161 -0.000000440 -0.000000433 36 1 -0.000000315 -0.000001305 -0.000000856 37 1 -0.000000566 -0.000001105 -0.000000548 38 1 -0.000000617 -0.000000942 -0.000000333 39 1 0.000000267 0.000000164 0.000000027 40 1 0.000000270 0.000000014 -0.000000160 41 1 0.000000585 0.000000887 0.000000348 42 1 0.000000732 0.000001034 0.000000395 43 1 0.000000297 0.000000324 0.000000073 44 1 -0.000000461 -0.000000194 0.000000116 45 1 -0.000000529 -0.000000217 0.000000166 46 1 0.000000869 0.000000083 -0.000000485 47 1 0.000000861 -0.000000353 -0.000000847 48 1 0.000000900 0.000000063 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000074 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= 3.77D-11 DEPred=-1.59D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.52519391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00002 -0.00002 0.00356 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00508 0.00000 0.00000 0.00002 0.00002 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0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-2.695378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961943 7.973213 6.686266 2 9 0 -2.017050 10.803552 2.800264 3 9 0 2.367694 9.393056 -0.053795 4 8 0 1.083268 8.432205 4.456985 5 7 0 1.115163 11.191258 5.098504 6 7 0 2.098565 10.919102 5.979709 7 7 0 2.727743 12.578498 4.577373 8 7 0 -0.485000 7.382052 6.489157 9 7 0 3.758843 4.215540 11.981486 10 6 0 3.039437 11.775705 5.626270 11 6 0 1.508590 12.177260 4.271055 12 6 0 -0.112517 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335510 4.372089 15 6 0 -1.352991 7.109444 3.452106 16 6 0 -1.469534 7.890080 5.802521 17 6 0 -2.182031 7.279775 8.045879 18 6 0 -0.861744 7.036278 7.768035 19 6 0 2.977917 4.697867 11.268852 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112203 6.373168 10.060945 22 6 0 0.817169 5.799539 10.912017 23 6 0 2.015256 5.289613 10.393449 24 6 0 2.267993 5.364634 9.017970 25 6 0 1.329333 5.937583 8.174886 26 6 0 0.057232 9.651101 2.724518 27 6 0 1.174579 9.305670 1.964308 28 6 0 1.282527 9.740939 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809290 10.873658 0.794002 31 6 0 -0.914874 10.437467 2.104075 32 1 0 3.984001 11.826402 6.150787 33 1 0 0.881811 12.566894 3.480852 34 1 0 0.929526 8.011449 5.323503 35 1 0 -2.212378 8.964068 4.134453 36 1 0 -2.732084 7.071797 8.952313 37 1 0 -1.024499 6.785563 10.479751 38 1 0 0.627243 5.750573 11.978827 39 1 0 3.196407 4.971407 8.617804 40 1 0 1.520065 5.990545 7.108869 41 1 0 1.954797 8.699945 2.408058 42 1 0 0.430109 10.843374 -0.980661 43 1 0 -1.602562 11.481859 0.373418 44 1 0 -0.937604 11.088647 4.821834 45 1 0 -0.264829 10.108357 6.138165 46 1 0 -0.464699 6.500483 3.634452 47 1 0 -2.240770 6.497978 3.633343 48 1 0 -1.355294 7.415903 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641562 4.240281 4.787497 0.000000 5 N 5.431354 3.904226 5.598978 2.832832 0.000000 6 N 5.897985 5.201972 6.229320 3.087746 1.348211 7 N 7.617651 5.368577 5.632442 4.462122 2.190074 8 N 2.554129 5.259446 7.415674 2.773447 4.359414 9 N 9.344968 12.690850 13.175354 9.030896 10.150129 10 C 7.183252 5.873624 6.196079 4.046334 2.079170 11 C 6.594917 4.059611 5.214804 3.773712 1.345978 12 C 4.082261 3.014366 5.819784 2.420188 1.442809 13 C 4.030442 2.884042 4.877268 1.400384 2.493501 14 C 2.843845 3.001303 5.875588 2.435919 3.841395 15 C 3.714111 3.809502 5.599082 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987026 5.904084 18 C 2.541439 6.340808 8.784345 4.085919 5.319626 19 C 8.185959 11.573507 12.272714 7.996031 9.149163 20 C 3.980823 7.627109 9.487871 4.765583 6.028473 21 C 4.697831 8.716320 10.843320 6.088772 7.024688 22 C 6.071533 9.943514 11.643304 6.976329 7.934505 23 C 6.761467 10.213691 11.229754 6.781305 7.979726 24 C 6.292357 9.306089 9.926483 5.622824 7.116234 25 C 4.977432 7.985142 8.984970 4.484024 6.091888 26 C 5.256061 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642862 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940200 5.158385 30 C 6.911243 2.342795 3.606129 4.791650 4.725793 31 C 5.591021 1.354064 4.064782 3.681010 3.695383 32 H 7.961153 6.948729 6.857876 4.775332 3.121048 33 H 6.793455 3.460631 4.977432 4.253125 2.136264 34 H 4.123363 4.779632 5.735199 0.975462 3.193161 35 H 2.838202 2.280771 6.221134 3.353831 4.118531 36 H 2.449562 7.230835 10.606884 6.051082 6.828112 37 H 4.422073 8.723756 11.369327 6.589979 7.276409 38 H 6.770050 10.806058 12.691763 7.998575 8.785099 39 H 7.118072 9.748734 9.769053 5.809897 7.443360 40 H 4.919142 7.364801 7.974918 3.631113 5.590432 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349188 2.553719 4.506499 5.761040 5.458655 44 H 4.156920 2.309378 6.129583 3.357636 2.073868 45 H 3.483344 3.833426 6.766255 2.730058 2.039104 46 H 4.209362 4.649953 5.476550 2.608507 5.161665 47 H 3.466518 4.391132 6.573766 3.933045 5.952802 48 H 4.608323 3.474443 4.879197 3.346269 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401538 0.000000 9 N 9.149622 11.217090 7.629068 0.000000 10 C 1.320579 1.357134 5.698282 9.902646 0.000000 11 C 2.202393 1.319529 5.646981 11.309437 2.083590 12 C 2.426119 3.598539 3.370295 10.045096 3.464986 13 C 3.299056 4.401203 2.971502 10.015631 4.285086 14 C 4.598568 5.887866 2.477496 10.048368 5.715636 15 C 5.728482 6.915863 3.170394 10.356440 6.767156 16 C 4.683770 6.410880 1.303407 8.889194 5.954827 17 C 5.986423 8.013294 2.305159 7.757095 7.302850 18 C 5.199795 7.333549 1.377326 6.859996 6.501426 19 C 8.212920 10.341316 6.483990 1.162038 9.051978 20 C 5.586515 7.825189 2.460862 5.391117 6.800056 21 C 6.496883 8.754482 3.730214 4.829993 7.667240 22 C 7.223542 9.472712 4.874595 3.508029 8.282038 23 C 7.153963 9.352123 5.086559 2.591445 8.114452 24 C 6.333391 8.483519 4.247804 3.510766 7.293873 25 C 5.497822 7.681106 2.867050 4.833027 6.595723 26 C 4.046126 4.374283 4.428894 11.355118 4.672007 27 C 4.424970 4.466747 5.189293 11.529601 4.794656 28 C 5.516534 5.054135 6.538652 12.845465 5.653712 29 C 6.208652 5.531382 7.209827 13.931135 6.336001 30 C 5.945523 5.452612 6.688144 13.797034 6.243172 31 C 4.932883 4.895905 5.361837 12.574548 5.461988 32 H 2.099364 2.149293 6.311792 9.590254 1.081614 33 H 3.231099 2.147082 6.148224 12.259005 3.143907 34 H 3.201829 4.964698 1.937982 8.169620 4.325854 35 H 5.080488 6.137188 3.321331 10.944401 6.141040 36 H 6.853707 8.903571 3.348550 7.711435 8.154739 37 H 6.862219 9.081601 4.070836 5.633878 8.060606 38 H 8.054060 10.286601 5.833976 3.487586 9.081622 39 H 6.598475 8.626271 4.888262 3.493139 7.434540 40 H 5.089237 7.160173 2.518058 5.648466 6.162358 41 H 4.207377 4.510714 4.934047 10.724504 4.581880 42 H 7.157950 6.259515 8.283499 14.934052 7.164452 43 H 6.741330 6.134118 7.447121 14.706844 7.016192 44 H 3.253882 3.964113 4.089458 10.979837 4.115340 45 H 2.503607 4.182482 2.757610 9.222777 3.736343 46 H 5.620920 6.929866 2.987794 9.629758 6.638845 47 H 6.624318 7.908858 3.466985 10.530734 7.727013 48 H 6.082189 6.931857 4.177758 11.319913 6.979238 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877251 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479400 17 C 7.201065 4.781587 4.814261 3.912139 4.671089 18 C 6.654101 4.379649 4.269152 3.668531 4.344413 19 C 10.347435 8.967281 8.931534 8.917520 9.256024 20 C 7.363533 5.360687 5.283152 4.931260 5.474570 21 C 8.356870 6.405025 6.528719 6.143627 6.764496 22 C 9.233404 7.485456 7.595811 7.341333 7.878814 23 C 9.229307 7.676558 7.630754 7.540171 7.927113 24 C 8.337971 6.830270 6.598518 6.595056 6.865474 25 C 7.362445 5.630397 5.342190 5.233176 5.556327 26 C 3.298438 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620544 3.664091 28 C 4.368069 4.719046 3.806486 4.768242 4.659183 29 C 4.692153 5.078043 4.349579 5.121795 5.098814 30 C 4.377424 4.391278 3.848008 4.420007 4.640090 31 C 3.687257 3.108497 2.562035 3.122626 3.617302 32 H 3.127963 4.450961 5.212201 6.617679 7.616827 33 H 1.081244 2.861085 3.568704 4.865855 5.897365 34 H 4.335544 2.645419 1.922152 2.490588 3.086360 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121777 5.739932 5.873582 4.948500 5.670590 37 H 8.604350 6.557593 6.819639 6.309623 7.042770 38 H 10.074166 8.348320 8.558673 8.273505 8.858488 39 H 8.582964 7.287381 6.940365 7.071513 7.207819 40 H 6.806523 5.139105 4.622467 4.606712 4.783126 41 H 3.970085 3.816285 2.721735 3.860953 3.815913 42 H 5.524753 6.125767 5.433381 6.173122 6.063918 43 H 5.035317 5.072337 4.697070 5.094413 5.353374 44 H 2.733551 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727266 4.170430 46 H 6.043586 4.214329 2.777255 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171883 1.093110 48 H 5.861848 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299057 6.765070 27 C 4.871048 7.235785 6.555914 10.538426 7.375724 28 C 6.125460 8.527670 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209150 7.960237 12.736005 9.093681 31 C 4.524967 6.847025 6.606918 11.493040 7.764079 32 H 6.734758 7.891967 7.003002 8.833053 7.088822 33 H 5.726391 7.627596 7.211632 11.268016 8.068062 34 H 2.449424 4.198626 3.183606 7.107947 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582629 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674064 3.406856 40 H 3.775246 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912614 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766981 8.659813 13.627685 9.867904 44 H 3.387555 5.143012 5.010744 9.886224 6.130930 45 H 2.546512 3.913555 3.528521 8.130975 4.476560 46 H 2.764271 4.797626 4.187031 8.566510 5.081470 47 H 2.690368 4.481644 4.391714 9.422106 5.575193 48 H 3.434142 5.704555 5.400856 10.235446 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037087 7.928985 6.716768 27 C 8.706946 9.616766 9.374746 8.153617 7.066770 28 C 10.089808 11.000316 10.734778 9.492245 8.429269 29 C 10.846833 11.857038 11.718216 10.530618 9.386352 30 C 10.325530 11.435308 11.459014 10.365938 9.133236 31 C 8.970763 10.103969 10.188218 9.146924 7.882904 32 H 7.861678 8.307901 8.037770 7.274605 6.769227 33 H 9.091090 10.051043 10.100867 9.189871 8.135232 34 H 5.119816 6.011377 5.855899 4.737743 3.548401 35 H 6.800500 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249268 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056702 8.683345 7.410353 6.424807 42 H 11.924509 12.923849 12.756463 11.548465 10.425902 43 H 11.052966 12.214987 12.322075 11.275190 10.009890 44 H 7.096852 8.254951 8.566859 7.787665 6.550986 45 H 5.418776 6.521218 6.821035 6.100112 4.907641 46 H 6.437412 7.422766 7.300714 6.143291 4.914361 47 H 6.772033 7.925774 8.079167 7.113903 5.803902 48 H 7.827755 8.929296 8.928937 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636803 6.471263 7.242267 7.251103 33 H 3.123110 3.608489 4.018163 4.037135 3.598059 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338171 9.148752 10.518062 11.160997 10.515349 38 H 10.058889 10.640905 12.026469 12.853649 12.385876 39 H 8.153820 8.194061 9.479238 10.610490 10.587448 40 H 5.895938 6.129920 7.470299 8.476718 8.315541 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320660 3.653175 4.737598 5.443680 5.226046 47 H 4.006115 4.725825 5.640504 5.962568 5.409027 48 H 2.663568 3.188118 3.927911 4.238671 3.852751 31 32 33 34 35 31 C 0.000000 32 H 6.504152 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956621 4.914236 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844001 8.692562 8.555303 5.240095 5.202169 37 H 9.137854 8.320761 9.275904 5.648708 6.813204 38 H 11.038832 9.063640 10.896908 7.035358 8.940033 39 H 9.445058 7.327854 9.457116 5.023248 8.080639 40 H 7.124044 6.406726 7.537787 2.760493 5.623176 41 H 3.368442 5.282085 4.153971 3.166232 4.518356 42 H 3.389593 8.028328 4.804129 6.929048 6.056313 43 H 2.135144 8.044028 4.123779 6.554277 4.566895 44 H 2.794775 5.150980 2.700688 3.634143 2.571259 45 H 4.099360 4.583055 3.797433 2.546994 3.019471 46 H 4.247888 7.381618 6.215948 2.660784 3.061639 47 H 4.429022 8.571896 6.826822 3.898462 2.516648 48 H 3.068109 7.874328 5.718277 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298455 4.957222 4.301648 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814380 10.102514 7.348778 5.443111 42 H 11.085497 12.244296 13.925653 11.587189 9.496233 43 H 9.711947 11.159181 13.134122 11.549285 9.234263 44 H 6.034575 7.108875 9.064564 8.301811 6.104204 45 H 4.819489 5.519731 7.341621 6.672107 4.591785 46 H 5.809224 6.874065 8.448863 6.369896 4.033720 47 H 5.372346 6.959549 8.856139 7.532474 5.145935 48 H 6.701116 8.107871 9.919503 8.081766 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492225 6.400051 6.061615 4.762852 4.396052 47 H 4.894156 6.877870 5.989448 4.917824 4.818019 48 H 3.550421 5.136700 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151590963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000049 -0.000000983 -0.000000735 2 9 -0.000000018 -0.000000184 -0.000000109 3 9 0.000000893 0.000001366 0.000000558 4 8 0.000000253 0.000000421 0.000000171 5 7 -0.000000984 0.000000967 0.000001408 6 7 -0.000000381 -0.000000245 -0.000000062 7 7 -0.000001126 0.000001379 0.000001751 8 7 0.000000087 -0.000000399 -0.000000334 9 7 -0.000000279 -0.000000218 0.000000022 10 6 -0.000000789 0.000000623 0.000001247 11 6 -0.000000251 -0.000000604 -0.000000233 12 6 -0.000000501 0.000000268 0.000000387 13 6 0.000000240 0.000000025 0.000000020 14 6 0.000000242 -0.000000224 -0.000000350 15 6 0.000000765 -0.000000064 -0.000000548 16 6 -0.000000008 -0.000000533 -0.000000466 17 6 -0.000000246 -0.000001094 -0.000000694 18 6 -0.000000060 -0.000000568 -0.000000527 19 6 -0.000000331 -0.000000110 -0.000000185 20 6 -0.000000129 -0.000000570 -0.000000402 21 6 -0.000000375 -0.000000847 -0.000000360 22 6 -0.000000387 -0.000000786 -0.000000350 23 6 -0.000000162 -0.000000417 -0.000000164 24 6 0.000000064 -0.000000092 0.000000022 25 6 0.000000074 -0.000000179 -0.000000202 26 6 0.000000255 0.000000399 0.000000120 27 6 0.000000481 0.000000754 0.000000336 28 6 0.000000753 0.000000965 0.000000341 29 6 0.000000586 0.000000845 0.000000316 30 6 0.000000335 0.000000454 0.000000190 31 6 0.000000246 0.000000215 0.000000057 32 1 -0.000000944 0.000000827 0.000001296 33 1 -0.000000598 0.000000426 0.000000701 34 1 0.000000170 0.000000165 -0.000000030 35 1 0.000000148 -0.000000390 -0.000000472 36 1 -0.000000388 -0.000001303 -0.000000849 37 1 -0.000000606 -0.000001137 -0.000000549 38 1 -0.000000653 -0.000000961 -0.000000405 39 1 0.000000214 0.000000237 0.000000022 40 1 0.000000309 0.000000047 -0.000000152 41 1 0.000000572 0.000000870 0.000000365 42 1 0.000000745 0.000001039 0.000000367 43 1 0.000000310 0.000000321 0.000000069 44 1 -0.000000572 -0.000000233 0.000000164 45 1 -0.000000547 -0.000000301 0.000000084 46 1 0.000000869 0.000000099 -0.000000476 47 1 0.000000884 -0.000000337 -0.000000834 48 1 0.000000889 0.000000066 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001751 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000094 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -5.32D-11 DEPred=-2.70D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.65776000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Quartic linear search produced a step of -0.15359. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 -0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64912 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.788841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961942 7.973208 6.686263 2 9 0 -2.017050 10.803549 2.800267 3 9 0 2.367699 9.393067 -0.053792 4 8 0 1.083272 8.432206 4.456985 5 7 0 1.115158 11.191262 5.098502 6 7 0 2.098574 10.919097 5.979690 7 7 0 2.727720 12.578525 4.577377 8 7 0 -0.484998 7.382048 6.489156 9 7 0 3.758835 4.215530 11.981489 10 6 0 3.039433 11.775717 5.626257 11 6 0 1.508571 12.177274 4.271059 12 6 0 -0.112518 10.433350 5.107236 13 6 0 -0.056897 9.194240 4.173446 14 6 0 -1.349246 8.335505 4.372087 15 6 0 -1.352978 7.109439 3.452106 16 6 0 -1.469531 7.890076 5.802519 17 6 0 -2.182031 7.279769 8.045876 18 6 0 -0.861743 7.036274 7.768034 19 6 0 2.977910 4.697859 11.268855 20 6 0 0.125392 6.445009 8.681238 21 6 0 -0.112188 6.373203 10.060949 22 6 0 0.817182 5.799571 10.912022 23 6 0 2.015252 5.289607 10.393451 24 6 0 2.267973 5.364592 9.017967 25 6 0 1.329315 5.937541 8.174881 26 6 0 0.057235 9.651103 2.724520 27 6 0 1.174583 9.305676 1.964311 28 6 0 1.282531 9.740947 0.652597 29 6 0 0.310030 10.521398 0.047570 30 6 0 -0.809289 10.873661 0.794006 31 6 0 -0.914873 10.437468 2.104078 32 1 0 3.984001 11.826417 6.150767 33 1 0 0.881781 12.566913 3.480867 34 1 0 0.929532 8.011449 5.323503 35 1 0 -2.212375 8.964059 4.134448 36 1 0 -2.732085 7.071787 8.952309 37 1 0 -1.024468 6.785629 10.479757 38 1 0 0.627269 5.750634 11.978835 39 1 0 3.196373 4.971335 8.617799 40 1 0 1.520035 5.990477 7.108861 41 1 0 1.954803 8.699952 2.408060 42 1 0 0.430110 10.843381 -0.980658 43 1 0 -1.602562 11.481859 0.373422 44 1 0 -0.937609 11.088641 4.821838 45 1 0 -0.264827 10.108354 6.138168 46 1 0 -0.464690 6.500476 3.634463 47 1 0 -2.240760 6.497975 3.633333 48 1 0 -1.355268 7.415896 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899450 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240280 4.787496 0.000000 5 N 5.431353 3.904220 5.598973 2.832834 0.000000 6 N 5.897993 5.201965 6.229294 3.087733 1.348211 7 N 7.617650 5.368567 5.632449 4.462136 2.190074 8 N 2.554129 5.259444 7.415675 2.773449 4.359418 9 N 9.344967 12.690850 13.175361 9.030899 10.150141 10 C 7.183257 5.873615 6.196064 4.046335 2.079170 11 C 6.594912 4.059600 5.214810 3.773722 1.345978 12 C 4.082259 3.014364 5.819783 2.420189 1.442809 13 C 4.030441 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001303 5.875587 2.435919 3.841394 15 C 3.714113 3.809506 5.599082 2.948696 5.046146 16 C 1.736434 4.219197 7.160984 2.936183 4.251363 17 C 1.713963 6.321444 9.527366 4.987028 5.904087 18 C 2.541438 6.340804 8.784346 4.085921 5.319630 19 C 8.185958 11.573507 12.272721 7.996035 9.149174 20 C 3.980823 7.627106 9.487874 4.765585 6.028479 21 C 4.697832 8.716305 10.843312 6.088762 7.024668 22 C 6.071533 9.943502 11.643298 6.976322 7.934490 23 C 6.761465 10.213690 11.229759 6.781308 7.979736 24 C 6.292355 9.306099 9.926499 5.622840 7.116268 25 C 4.977430 7.985153 8.984986 4.484043 6.091925 26 C 5.256059 2.374137 3.622685 2.353699 3.021105 27 C 6.417409 3.623392 2.346040 2.642861 3.658158 28 C 7.585879 4.077848 1.340745 4.028135 4.679476 29 C 7.827599 3.615557 2.348916 4.940199 5.158378 30 C 6.911239 2.342795 3.606130 4.791650 4.725786 31 C 5.591018 1.354064 4.064782 3.681009 3.695376 32 H 7.961161 6.948721 6.857855 4.775331 3.121048 33 H 6.793445 3.460620 4.977456 4.253141 2.136264 34 H 4.123366 4.779633 5.735198 0.975462 3.193163 35 H 2.838203 2.280770 6.221132 3.353832 4.118532 36 H 2.449563 7.230833 10.606884 6.051084 6.828117 37 H 4.422075 8.723730 11.369309 6.589959 7.276366 38 H 6.770051 10.806039 12.691751 7.998562 8.785070 39 H 7.118070 9.748753 9.769079 5.809922 7.443413 40 H 4.919139 7.364823 7.974945 3.631150 5.590495 41 H 6.557862 4.511603 2.590677 2.242621 3.761662 42 H 8.861466 4.503951 2.591667 5.984007 6.127519 43 H 7.349184 2.553719 4.506500 5.761040 5.458647 44 H 4.156913 2.309377 6.129584 3.357636 2.073867 45 H 3.483344 3.833427 6.766254 2.730058 2.039106 46 H 4.209358 4.649961 5.476562 2.608507 5.161666 47 H 3.466525 4.391129 6.573762 3.933045 5.952802 48 H 4.608329 3.474452 4.879186 3.346257 5.255577 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409662 6.401549 0.000000 9 N 9.149638 11.217118 7.629068 0.000000 10 C 1.320579 1.357134 5.698292 9.902673 0.000000 11 C 2.202392 1.319530 5.646987 11.309455 2.083590 12 C 2.426120 3.598539 3.370295 10.045099 3.464986 13 C 3.299046 4.401209 2.971502 10.015633 4.285084 14 C 4.598565 5.887870 2.477496 10.048367 5.715636 15 C 5.728472 6.915868 3.170391 10.356433 6.767153 16 C 4.683774 6.410885 1.303407 8.889194 5.954833 17 C 5.986436 8.013298 2.305160 7.757093 7.302861 18 C 5.199805 7.333559 1.377326 6.859996 6.501438 19 C 8.212935 10.341342 6.483990 1.162038 9.052004 20 C 5.586527 7.825203 2.460862 5.391117 6.800073 21 C 6.496869 8.754465 3.730210 4.829993 7.667227 22 C 7.223532 9.472702 4.874593 3.508029 8.282031 23 C 7.153978 9.352147 5.086558 2.591445 8.114475 24 C 6.333432 8.483575 4.247807 3.510765 7.293927 25 C 5.497866 7.681161 2.867054 4.833027 6.595778 26 C 4.046109 4.374285 4.428894 11.355120 4.671998 27 C 4.424947 4.466754 5.189294 11.529605 4.794645 28 C 5.516510 5.054139 6.538652 12.845470 5.653697 29 C 6.208631 5.531379 7.209827 13.931139 6.335985 30 C 5.945507 5.452605 6.688143 13.797037 6.243158 31 C 4.932869 4.895899 5.361836 12.574549 5.461977 32 H 2.099364 2.149293 6.311804 9.590288 1.081614 33 H 3.231099 2.147083 6.148228 12.259022 3.143907 34 H 3.201821 4.964712 1.937985 8.169622 4.325859 35 H 5.080489 6.137189 3.321331 10.944401 6.141042 36 H 6.853723 8.903576 3.348550 7.711431 8.154753 37 H 6.862183 9.081555 4.070828 5.633879 8.060566 38 H 8.054036 10.286572 5.833972 3.487586 9.081597 39 H 6.598534 8.626353 4.888267 3.493138 7.434619 40 H 5.089306 7.160258 2.518066 5.648466 6.162442 41 H 4.207352 4.510728 4.934049 10.724510 4.581871 42 H 7.157928 6.259512 8.283499 14.934057 7.164435 43 H 6.741316 6.134106 7.447120 14.706846 7.016177 44 H 3.253885 3.964108 4.089455 10.979838 4.115340 45 H 2.503614 4.182481 2.757610 9.222777 3.736346 46 H 5.620909 6.929881 2.987784 9.629745 6.638847 47 H 6.624314 7.908862 3.466988 10.530735 7.727014 48 H 6.082169 6.931855 4.177753 11.319902 6.979225 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370269 1.552562 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877253 3.914917 2.558623 1.532847 0.000000 16 C 5.440086 2.965324 2.519972 1.503001 2.479399 17 C 7.201065 4.781585 4.814261 3.912139 4.671088 18 C 6.654105 4.379647 4.269152 3.668530 4.344410 19 C 10.347452 8.967282 8.931536 8.917520 9.256018 20 C 7.363541 5.360686 5.283152 4.931259 5.474566 21 C 8.356850 6.405004 6.528706 6.143622 6.764496 22 C 9.233391 7.485439 7.595802 7.341330 7.878813 23 C 9.229321 7.676560 7.630755 7.540170 7.927107 24 C 8.338014 6.830290 6.598532 6.595059 6.865463 25 C 7.362488 5.630420 5.342206 5.233179 5.556316 26 C 3.298439 2.513574 1.523527 2.534455 2.996354 27 C 3.698474 3.578583 2.531648 3.620543 3.664090 28 C 4.368071 4.719045 3.806485 4.768241 4.659183 29 C 4.692151 5.078042 4.349579 5.121794 5.098816 30 C 4.377417 4.391277 3.848007 4.420006 4.640093 31 C 3.687250 3.108496 2.562034 3.122626 3.617304 32 H 3.127963 4.450962 5.212198 6.617680 7.616823 33 H 1.081244 2.861084 3.568712 4.865857 5.897372 34 H 4.335554 2.645419 1.922153 2.490589 3.086357 35 H 4.918216 2.741264 2.168084 1.093867 2.154941 36 H 8.121777 5.739932 5.873582 4.948501 5.670590 37 H 8.604304 6.557553 6.819616 6.309614 7.042773 38 H 10.074136 8.348293 8.558657 8.273499 8.858490 39 H 8.583029 7.287415 6.940387 7.071518 7.207806 40 H 6.806593 5.139149 4.622497 4.606719 4.783109 41 H 3.970095 3.816285 2.721735 3.860953 3.815911 42 H 5.524751 6.125766 5.433380 6.173121 6.063920 43 H 5.035308 5.072336 4.697069 5.094412 5.353377 44 H 2.733546 1.091619 2.187423 2.819836 4.228800 45 H 3.303251 1.091623 2.176918 2.727269 4.170431 46 H 6.043596 4.214330 2.777258 2.166532 1.092312 47 H 6.835102 4.710517 3.511527 2.171882 1.093110 48 H 5.861845 4.238078 2.825257 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227472 1.371002 0.000000 19 C 7.736331 6.608997 5.697971 0.000000 20 C 3.594304 2.534701 1.469004 4.229084 0.000000 21 C 4.719906 3.027645 2.501791 3.716788 1.401856 22 C 5.975474 4.404663 3.772650 2.451499 2.423130 23 C 6.323196 5.204712 4.268578 1.429409 2.799678 24 C 5.539505 4.941194 3.761911 2.452557 2.423085 25 C 4.156204 3.761352 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754900 10.299059 6.765070 27 C 4.871048 7.235786 6.555914 10.538430 7.375726 28 C 6.125460 8.527670 7.908388 11.874846 8.755641 29 C 6.573441 8.982841 8.551298 12.920852 9.549412 30 C 5.867103 8.209147 7.960236 12.736007 9.093680 31 C 4.524966 6.847022 6.606916 11.493042 7.764079 32 H 6.734766 7.891982 7.003018 8.833085 7.088843 33 H 5.726390 7.627591 7.211633 11.268031 8.068067 34 H 2.449427 4.198630 3.183608 7.107949 3.791406 35 H 2.118424 4.258759 4.329377 9.799964 5.699480 36 H 3.490676 1.080480 2.214034 6.603481 2.937942 37 H 4.826431 2.740055 2.728140 4.582629 2.161682 38 H 6.864450 5.069377 4.647674 2.671689 3.407078 39 H 6.181870 5.880748 4.631887 2.674063 3.406856 40 H 3.775249 4.030578 2.683480 4.593671 2.150349 41 H 4.889203 7.135494 6.279337 9.776358 6.912617 42 H 7.638202 10.049922 9.628216 13.939486 10.620300 43 H 6.511044 8.766977 8.659811 13.627686 9.867902 44 H 3.387550 5.143006 5.010739 9.886223 6.130927 45 H 2.546514 3.913555 3.528519 8.130975 4.476559 46 H 2.764265 4.797617 4.187020 8.566497 5.081458 47 H 2.690372 4.481650 4.391719 9.422108 5.575197 48 H 3.434141 5.704556 5.400853 10.235436 6.522948 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037196 9.080033 9.037089 7.928999 6.716782 27 C 8.706936 9.616759 9.374750 8.153632 7.066786 28 C 10.089798 11.000309 10.734782 9.492260 8.429285 29 C 10.846822 11.857030 11.718219 10.530632 9.386366 30 C 10.325517 11.435298 11.459015 10.365950 9.133248 31 C 8.970750 10.103959 10.188219 9.146936 7.882916 32 H 7.861669 8.307898 8.037800 7.274667 6.769287 33 H 9.091067 10.051028 10.100879 9.189910 8.135271 34 H 5.119807 6.011370 5.855901 4.737757 3.548419 35 H 6.800496 8.070174 8.399378 7.541780 6.166724 36 H 2.929328 4.249271 5.271647 5.283881 4.287876 37 H 1.085243 2.133270 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261532 9.056697 8.683350 7.410370 6.424825 42 H 11.924498 12.923841 12.756466 11.548479 10.425916 43 H 11.052953 12.214976 12.322075 11.275201 10.009902 44 H 7.096828 8.254932 8.566858 7.787682 6.551006 45 H 5.418752 6.521199 6.821035 6.100131 4.907664 46 H 6.437405 7.422758 7.300701 6.143273 4.914341 47 H 6.772048 7.925786 8.079169 7.113896 5.803893 48 H 7.827753 8.929291 8.928928 7.816072 6.534900 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647180 5.636788 6.471243 7.242247 7.251087 33 H 3.123121 3.608509 4.018183 4.037147 3.598061 34 H 3.194383 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037039 4.994117 5.048802 4.095581 36 H 7.295103 8.311705 9.598269 10.022408 9.203765 37 H 8.338148 9.148731 10.518042 11.160976 10.515326 38 H 10.058874 10.640892 12.026456 12.853635 12.385859 39 H 8.153843 8.194087 9.479263 10.610514 10.587470 40 H 5.895966 6.129949 7.470326 8.476744 8.315565 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967092 4.035606 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320670 3.653186 4.737610 5.443694 5.226058 47 H 4.006113 4.725822 5.640499 5.962563 5.409022 48 H 2.663563 3.188108 3.927903 4.238669 3.852753 31 32 33 34 35 31 C 0.000000 32 H 6.504140 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956624 4.914249 0.000000 35 H 2.824331 7.117141 4.793905 3.491833 0.000000 36 H 7.844000 8.692580 8.555297 5.240099 5.202171 37 H 9.137830 8.320725 9.275855 5.648690 6.813195 38 H 11.038815 9.063618 10.896876 7.035346 8.940028 39 H 9.445079 7.327943 9.457178 5.023270 8.080646 40 H 7.124069 6.406814 7.537853 2.760530 5.623185 41 H 3.368442 5.282071 4.153995 3.166232 4.518355 42 H 3.389593 8.028307 4.804141 6.929048 6.056309 43 H 2.135144 8.044011 4.123774 6.554277 4.566892 44 H 2.794774 5.150981 2.700679 3.634143 2.571261 45 H 4.099360 4.583059 3.797429 2.546995 3.019478 46 H 4.247899 7.381617 6.215966 2.660780 3.061639 47 H 4.429018 8.571896 6.826823 3.898465 2.516643 48 H 3.068112 7.874313 5.718282 3.755425 2.475619 36 37 38 39 40 36 H 0.000000 37 H 2.308882 0.000000 38 H 4.710686 2.459001 0.000000 39 H 6.298445 4.957222 4.301647 0.000000 40 H 4.758997 4.297639 4.956935 2.475006 0.000000 41 H 8.212492 8.814362 10.102503 7.348805 5.443143 42 H 11.085496 12.244274 13.925638 11.587213 9.496258 43 H 9.711944 11.159156 13.134105 11.549305 9.234285 44 H 6.034571 7.108833 9.064534 8.301841 6.104241 45 H 4.819491 5.519688 7.341591 6.672139 4.591828 46 H 5.809214 6.874061 8.448858 6.369874 4.033692 47 H 5.372352 6.959571 8.856157 7.532459 5.145913 48 H 6.701118 8.107871 9.919501 8.081749 5.695833 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563338 7.190332 6.075224 1.773788 0.000000 46 H 3.492234 6.400064 6.061627 4.762853 4.396051 47 H 4.894154 6.877864 5.989442 4.917821 4.818023 48 H 3.550407 5.136698 4.551173 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310901 0.0724227 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0150716377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3099 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 758. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 0.000000112 -0.000001154 -0.000000754 2 9 -0.000000119 -0.000000125 -0.000000073 3 9 0.000000715 0.000001425 0.000000684 4 8 0.000000169 0.000000440 0.000000157 5 7 -0.000000444 -0.000000137 0.000000492 6 7 -0.000000814 0.000000518 0.000001166 7 7 -0.000000822 0.000000201 0.000000780 8 7 0.000000326 -0.000000508 -0.000000378 9 7 -0.000000192 -0.000000225 0.000000100 10 6 -0.000000985 0.000000880 0.000000997 11 6 -0.000000482 0.000001273 0.000000999 12 6 -0.000000383 0.000000017 0.000000075 13 6 0.000000194 -0.000000314 0.000000160 14 6 0.000000339 -0.000000284 -0.000000319 15 6 0.000000632 -0.000000139 -0.000000593 16 6 -0.000000412 -0.000000328 -0.000000604 17 6 -0.000000177 -0.000000931 -0.000000639 18 6 -0.000000285 -0.000000673 -0.000000315 19 6 -0.000000542 -0.000000072 -0.000000369 20 6 -0.000000139 -0.000000523 -0.000000414 21 6 -0.000000415 -0.000001015 -0.000000245 22 6 -0.000000457 -0.000000701 -0.000000374 23 6 -0.000000021 -0.000000461 -0.000000097 24 6 0.000000077 -0.000000120 0.000000054 25 6 0.000000232 -0.000000069 -0.000000171 26 6 0.000000278 0.000000396 0.000000185 27 6 0.000000619 0.000000718 0.000000172 28 6 0.000000859 0.000000968 0.000000129 29 6 0.000000552 0.000000839 0.000000441 30 6 0.000000433 0.000000462 0.000000037 31 6 0.000000165 0.000000254 -0.000000118 32 1 -0.000000982 0.000000736 0.000001247 33 1 -0.000000606 0.000000415 0.000000782 34 1 0.000000104 0.000000214 -0.000000037 35 1 0.000000250 -0.000000339 -0.000000431 36 1 -0.000000356 -0.000001253 -0.000000886 37 1 -0.000000611 -0.000001158 -0.000000565 38 1 -0.000000672 -0.000000958 -0.000000427 39 1 0.000000214 0.000000245 -0.000000011 40 1 0.000000321 0.000000017 -0.000000207 41 1 0.000000565 0.000000859 0.000000416 42 1 0.000000738 0.000001030 0.000000415 43 1 0.000000318 0.000000313 0.000000078 44 1 -0.000000495 -0.000000189 0.000000241 45 1 -0.000000476 -0.000000345 0.000000107 46 1 0.000000911 0.000000108 -0.000000499 47 1 0.000000905 -0.000000362 -0.000000819 48 1 0.000000860 0.000000059 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000565 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 0.000000083 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= 8.37D-11 DEPred=-2.79D-12 R=-3.00D+01 Trust test=-3.00D+01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.45806708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64912 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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0.00826 D84 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.903056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973210 6.686268 2 9 0 -2.017050 10.803557 2.800264 3 9 0 2.367688 9.393044 -0.053798 4 8 0 1.083265 8.432206 4.456986 5 7 0 1.115169 11.191256 5.098503 6 7 0 2.098566 10.919101 5.979714 7 7 0 2.727758 12.578485 4.577371 8 7 0 -0.485002 7.382057 6.489159 9 7 0 3.758848 4.215548 11.981483 10 6 0 3.039443 11.775699 5.626276 11 6 0 1.508606 12.177249 4.271047 12 6 0 -0.112515 10.433356 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335515 4.372092 15 6 0 -1.352999 7.109450 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182034 7.279771 8.045880 18 6 0 -0.861746 7.036278 7.768037 19 6 0 2.977921 4.697874 11.268850 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373143 10.060942 22 6 0 0.817158 5.799516 10.912013 23 6 0 2.015259 5.289618 10.393448 24 6 0 2.268007 5.364666 9.017973 25 6 0 1.329345 5.937612 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305665 1.964307 28 6 0 1.282523 9.740932 0.652592 29 6 0 0.310026 10.521386 0.047565 30 6 0 -0.809291 10.873657 0.794001 31 6 0 -0.914875 10.437468 2.104074 32 1 0 3.984003 11.826396 6.150798 33 1 0 0.881832 12.566879 3.480837 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212379 8.964076 4.134458 36 1 0 -2.732089 7.071790 8.952312 37 1 0 -1.024522 6.785514 10.479748 38 1 0 0.627223 5.750528 11.978820 39 1 0 3.196431 4.971461 8.617809 40 1 0 1.520087 5.990594 7.108875 41 1 0 1.954792 8.699938 2.408058 42 1 0 0.430106 10.843366 -0.980664 43 1 0 -1.602561 11.481858 0.373416 44 1 0 -0.937599 11.088653 4.821833 45 1 0 -0.264827 10.108362 6.138164 46 1 0 -0.464708 6.500488 3.634452 47 1 0 -2.240778 6.497985 3.633348 48 1 0 -1.355305 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904230 5.598980 2.832829 0.000000 6 N 5.897989 5.201976 6.229330 3.087748 1.348211 7 N 7.617660 5.368583 5.632443 4.462117 2.190074 8 N 2.554128 5.259447 7.415672 2.773446 4.359412 9 N 9.344967 12.690849 13.175348 9.030892 10.150121 10 C 7.183257 5.873629 6.196090 4.046334 2.079169 11 C 6.594928 4.059616 5.214797 3.773704 1.345978 12 C 4.082271 3.014367 5.819784 2.420188 1.442809 13 C 4.030445 2.884043 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948702 5.046148 16 C 1.736433 4.219201 7.160984 2.936182 4.251363 17 C 1.713962 6.321454 9.527365 4.987028 5.904092 18 C 2.541438 6.340811 8.784343 4.085920 5.319628 19 C 8.185958 11.573506 12.272708 7.996027 9.149155 20 C 3.980823 7.627111 9.487868 4.765582 6.028472 21 C 4.697831 8.716330 10.843325 6.088780 7.024706 22 C 6.071532 9.943523 11.643307 6.976335 7.934518 23 C 6.761467 10.213691 11.229749 6.781302 7.979721 24 C 6.292358 9.306082 9.926470 5.622813 7.116210 25 C 4.977433 7.985135 8.984957 4.484012 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606129 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695386 32 H 7.961156 6.948735 6.857892 4.775334 3.121048 33 H 6.793469 3.460637 4.977413 4.253112 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193158 35 H 2.838205 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051084 6.828122 37 H 4.422072 8.723775 11.369339 6.589994 7.276444 38 H 6.770049 10.806071 12.691770 7.998585 8.785122 39 H 7.118073 9.748721 9.769031 5.809877 7.443320 40 H 4.919145 7.364786 7.974897 3.631088 5.590388 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156932 2.309380 6.129583 3.357636 2.073869 45 H 3.483353 3.833427 6.766255 2.730057 2.039104 46 H 4.209358 4.649950 5.476544 2.608508 5.161663 47 H 3.466510 4.391131 6.573764 3.933046 5.952802 48 H 4.608319 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149611 11.217074 7.629067 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202393 1.319529 5.646978 11.309425 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299058 4.401202 2.971501 10.015628 4.285088 14 C 4.598568 5.887866 2.477496 10.048367 5.715636 15 C 5.728484 6.915862 3.170396 10.356442 6.767158 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986426 8.013301 2.305159 7.757095 7.302854 18 C 5.199794 7.333549 1.377326 6.859996 6.501424 19 C 8.212910 10.341301 6.483989 1.162038 9.051963 20 C 5.586511 7.825184 2.460862 5.391117 6.800051 21 C 6.496900 8.754500 3.730216 4.829992 7.667256 22 C 7.223554 9.472724 4.874597 3.508028 8.282049 23 C 7.153954 9.352112 5.086559 2.591444 8.114439 24 C 6.333362 8.483484 4.247803 3.510765 7.293838 25 C 5.497793 7.681074 2.867048 4.833027 6.595690 26 C 4.046132 4.374285 4.428894 11.355114 4.672013 27 C 4.424978 4.466748 5.189292 11.529596 4.794665 28 C 5.516543 5.054138 6.538650 12.845459 5.653722 29 C 6.208660 5.531386 7.209826 13.931130 6.336011 30 C 5.945530 5.452618 6.688143 13.797031 6.243181 31 C 4.932888 4.895910 5.361837 12.574545 5.461995 32 H 2.099364 2.149293 6.311786 9.590235 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201829 4.964693 1.937980 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853712 8.903580 3.348550 7.711437 8.154744 37 H 6.862253 9.081639 4.070840 5.633876 8.060641 38 H 8.054083 10.286626 5.833979 3.487585 9.081646 39 H 6.598429 8.626216 4.888259 3.493139 7.434485 40 H 5.089187 7.160118 2.518054 5.648465 6.162303 41 H 4.207384 4.510712 4.934044 10.724497 4.581887 42 H 7.157958 6.259521 8.283498 14.934047 7.164463 43 H 6.741336 6.134125 7.447122 14.706842 7.016201 44 H 3.253880 3.964115 4.089459 10.979835 4.115340 45 H 2.503604 4.182481 2.757609 9.222776 3.736341 46 H 5.620923 6.929862 2.987797 9.629761 6.638847 47 H 6.624319 7.908857 3.466986 10.530736 7.727015 48 H 6.082193 6.931857 4.177760 11.319915 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814264 3.912140 4.671086 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347424 8.967278 8.931531 8.917519 9.256026 20 C 7.363531 5.360689 5.283152 4.931260 5.474570 21 C 8.356889 6.405042 6.528727 6.143630 6.764494 22 C 9.233418 7.485469 7.595818 7.341335 7.878812 23 C 9.229299 7.676558 7.630752 7.540170 7.927115 24 C 8.337943 6.830256 6.598508 6.595054 6.865479 25 C 7.362418 5.630381 5.342179 5.233173 5.556333 26 C 3.298435 2.513576 1.523528 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664089 28 C 4.368063 4.719047 3.806486 4.768241 4.659181 29 C 4.692151 5.078043 4.349579 5.121794 5.098811 30 C 4.377425 4.391279 3.848008 4.420007 4.640087 31 C 3.687258 3.108498 2.562036 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081243 2.861085 3.568698 4.865853 5.897358 34 H 4.335538 2.645419 1.922151 2.490587 3.086361 35 H 4.918218 2.741259 2.168082 1.093866 2.154942 36 H 8.121789 5.739942 5.873585 4.948500 5.670586 37 H 8.604388 6.557623 6.819656 6.309629 7.042765 38 H 10.074192 8.348341 8.558684 8.273508 8.858485 39 H 8.582918 7.287356 6.940347 7.071508 7.207827 40 H 6.806475 5.139075 4.622445 4.606707 4.783137 41 H 3.970076 3.816285 2.721734 3.860952 3.815911 42 H 5.524751 6.125767 5.433381 6.173122 6.063915 43 H 5.035321 5.072338 4.697071 5.094413 5.353371 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229084 0.000000 21 C 4.719912 3.027640 2.501792 3.716787 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125460 8.527671 7.908388 11.874836 8.755638 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867106 8.209153 7.960239 12.736001 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734757 7.891968 7.002998 8.833034 7.088815 33 H 5.726393 7.627608 7.211636 11.268006 8.068061 34 H 2.449424 4.198627 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582627 2.161683 38 H 6.864455 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030590 2.683482 4.593669 2.150349 41 H 4.889201 7.135491 6.279333 9.776346 6.912611 42 H 7.638203 10.049924 9.628217 13.939477 10.620298 43 H 6.511048 8.766985 8.659815 13.627683 9.867905 44 H 3.387559 5.143023 5.010750 9.886222 6.130934 45 H 2.546515 3.913565 3.528526 8.130973 4.476563 46 H 2.764271 4.797623 4.187031 8.566512 5.081472 47 H 2.690367 4.481638 4.391713 9.422108 5.575193 48 H 3.434142 5.704552 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080048 9.037085 7.928975 6.716757 27 C 8.706952 9.616770 9.374743 8.153605 7.066758 28 C 10.089814 11.000320 10.734774 9.492233 8.429258 29 C 10.846840 11.857043 11.718213 10.530607 9.386341 30 C 10.325538 11.435314 11.459012 10.365928 9.133226 31 C 8.970772 10.103976 10.188217 9.146915 7.882895 32 H 7.861692 8.307910 8.037755 7.274565 6.769190 33 H 9.091110 10.051058 10.100860 9.189844 8.135206 34 H 5.119823 6.011382 5.855897 4.737733 3.548389 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929319 4.249267 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261545 9.056705 8.683340 7.410339 6.424793 42 H 11.924516 12.923854 12.756459 11.548453 10.425891 43 H 11.052975 12.214994 12.322074 11.275181 10.009881 44 H 7.096870 8.254965 8.566859 7.787653 6.550973 45 H 5.418795 6.521233 6.821036 6.100098 4.907626 46 H 6.437410 7.422764 7.300717 6.143299 4.914369 47 H 6.772026 7.925768 8.079168 7.113912 5.803912 48 H 7.827754 8.929295 8.928940 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647199 5.636814 6.471277 7.242280 7.251114 33 H 3.123100 3.608473 4.018147 4.037123 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338187 9.148766 10.518077 11.161012 10.515366 38 H 10.058900 10.640914 12.026478 12.853659 12.385887 39 H 8.153802 8.194041 9.479218 10.610471 10.587431 40 H 5.895918 6.129898 7.470278 8.476699 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404645 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084471 44 H 2.730380 3.975649 4.912013 4.967092 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653171 4.737593 5.443675 5.226042 47 H 4.006114 4.725823 5.640502 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956621 4.914227 0.000000 35 H 2.824333 7.117139 4.793908 3.491829 0.000000 36 H 7.844005 8.692564 8.555318 5.240097 5.202170 37 H 9.137871 8.320795 9.275942 5.648722 6.813211 38 H 11.038844 9.063663 10.896934 7.035367 8.940037 39 H 9.445042 7.327793 9.457072 5.023232 8.080634 40 H 7.124027 6.406667 7.537742 2.760466 5.623171 41 H 3.368442 5.282096 4.153953 3.166230 4.518355 42 H 3.389592 8.028342 4.804118 6.929047 6.056313 43 H 2.135144 8.044038 4.123778 6.554277 4.566896 44 H 2.794776 5.150979 2.700695 3.634143 2.571260 45 H 4.099360 4.583052 3.797436 2.546995 3.019468 46 H 4.247884 7.381621 6.215937 2.660785 3.061638 47 H 4.429020 8.571898 6.826817 3.898462 2.516649 48 H 3.068106 7.874335 5.718268 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212489 8.814391 10.102521 7.348756 5.443087 42 H 11.085499 12.244310 13.925662 11.587170 9.496214 43 H 9.711951 11.159198 13.134134 11.549269 9.234247 44 H 6.034587 7.108907 9.064585 8.301788 6.104178 45 H 4.819500 5.519764 7.341643 6.672083 4.591754 46 H 5.809220 6.874060 8.448859 6.369906 4.033734 47 H 5.372338 6.959536 8.856129 7.532488 5.145954 48 H 6.701112 8.107868 9.919502 8.081773 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514997 0.000000 45 H 4.563338 7.190332 6.075224 1.773787 0.000000 46 H 3.492220 6.400046 6.061610 4.762853 4.396053 47 H 4.894154 6.877868 5.989446 4.917825 4.818019 48 H 3.550421 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151867960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3573. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000404 -0.000000923 -0.000000829 2 9 0.000000156 -0.000000236 -0.000000190 3 9 0.000001162 0.000001292 0.000000368 4 8 0.000000324 0.000000244 0.000000161 5 7 -0.000000957 0.000001069 0.000000754 6 7 -0.000000490 0.000000091 0.000000267 7 7 -0.000001004 0.000001411 0.000001528 8 7 -0.000000193 -0.000000311 -0.000000286 9 7 -0.000000310 -0.000000162 -0.000000042 10 6 -0.000000601 0.000000383 0.000001183 11 6 -0.000000659 -0.000000719 0.000000423 12 6 -0.000000483 -0.000000186 0.000000233 13 6 -0.000000068 0.000000581 -0.000000183 14 6 0.000000248 -0.000000220 -0.000000437 15 6 0.000000836 -0.000000070 -0.000000567 16 6 0.000000549 -0.000000638 -0.000000299 17 6 -0.000000161 -0.000000987 -0.000000780 18 6 0.000000110 -0.000000709 -0.000000637 19 6 -0.000000034 -0.000000371 0.000000160 20 6 -0.000000126 -0.000000556 -0.000000378 21 6 -0.000000452 -0.000000781 -0.000000645 22 6 -0.000000275 -0.000000807 -0.000000306 23 6 -0.000000367 -0.000000283 -0.000000223 24 6 -0.000000019 -0.000000051 -0.000000186 25 6 0.000000036 -0.000000181 -0.000000184 26 6 0.000000278 0.000000340 -0.000000002 27 6 0.000000367 0.000000792 0.000000445 28 6 0.000000442 0.000001003 0.000000743 29 6 0.000000677 0.000000858 0.000000125 30 6 0.000000287 0.000000437 0.000000280 31 6 0.000000241 0.000000173 0.000000316 32 1 -0.000000900 0.000000861 0.000001291 33 1 -0.000000541 0.000000453 0.000000774 34 1 0.000000205 0.000000098 0.000000122 35 1 0.000000132 -0.000000419 -0.000000456 36 1 -0.000000355 -0.000001333 -0.000000775 37 1 -0.000000612 -0.000001095 -0.000000536 38 1 -0.000000625 -0.000000942 -0.000000341 39 1 0.000000218 0.000000194 0.000000056 40 1 0.000000233 0.000000043 -0.000000100 41 1 0.000000579 0.000000913 0.000000277 42 1 0.000000736 0.000001051 0.000000336 43 1 0.000000287 0.000000336 0.000000061 44 1 -0.000000493 -0.000000217 0.000000105 45 1 -0.000000542 -0.000000231 0.000000148 46 1 0.000000830 0.000000096 -0.000000500 47 1 0.000000845 -0.000000357 -0.000000826 48 1 0.000000894 0.000000064 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001528 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000096 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= -5.78D-11 DEPred=-4.90D-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 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.57753412D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Quartic linear search produced a step of -0.16255. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 -0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 -0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 -0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 -0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 -0.00000 0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 -0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 -0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 -0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 -0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 -0.00000 -0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.550385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973215 6.686268 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367687 9.393045 -0.053800 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098567 10.919097 5.979713 7 7 0 2.727755 12.578490 4.577378 8 7 0 -0.485002 7.382055 6.489158 9 7 0 3.758847 4.215546 11.981484 10 6 0 3.039441 11.775700 5.626279 11 6 0 1.508607 12.177245 4.271045 12 6 0 -0.112515 10.433354 5.107231 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452108 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182032 7.279775 8.045880 18 6 0 -0.861745 7.036279 7.768036 19 6 0 2.977920 4.697873 11.268850 20 6 0 0.125392 6.445015 8.681239 21 6 0 -0.112215 6.373143 10.060942 22 6 0 0.817158 5.799515 10.912013 23 6 0 2.015259 5.289617 10.393448 24 6 0 2.268007 5.364666 9.017974 25 6 0 1.329346 5.937612 8.174889 26 6 0 0.057230 9.651100 2.724518 27 6 0 1.174575 9.305665 1.964306 28 6 0 1.282522 9.740932 0.652591 29 6 0 0.310024 10.521387 0.047565 30 6 0 -0.809292 10.873657 0.794002 31 6 0 -0.914875 10.437468 2.104075 32 1 0 3.984000 11.826401 6.150804 33 1 0 0.881835 12.566874 3.480835 34 1 0 0.929524 8.011449 5.323502 35 1 0 -2.212378 8.964076 4.134457 36 1 0 -2.732087 7.071798 8.952314 37 1 0 -1.024522 6.785514 10.479747 38 1 0 0.627222 5.750528 11.978820 39 1 0 3.196431 4.971461 8.617810 40 1 0 1.520087 5.990595 7.108875 41 1 0 1.954792 8.699938 2.408056 42 1 0 0.430104 10.843367 -0.980664 43 1 0 -1.602563 11.481858 0.373418 44 1 0 -0.937599 11.088653 4.821831 45 1 0 -0.264828 10.108361 6.138163 46 1 0 -0.464705 6.500489 3.634447 47 1 0 -2.240775 6.497982 3.633351 48 1 0 -1.355309 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431357 3.904228 5.598980 2.832829 0.000000 6 N 5.897985 5.201974 6.229328 3.087745 1.348211 7 N 7.617655 5.368583 5.632451 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175350 9.030893 10.150122 10 C 7.183252 5.873629 6.196095 4.046335 2.079170 11 C 6.594923 4.059615 5.214793 3.773700 1.345978 12 C 4.082266 3.014364 5.819784 2.420188 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841393 15 C 3.714108 3.809499 5.599080 2.948703 5.046147 16 C 1.736434 4.219198 7.160983 2.936183 4.251362 17 C 1.713962 6.321449 9.527364 4.987027 5.904087 18 C 2.541439 6.340808 8.784344 4.085920 5.319626 19 C 8.185959 11.573505 12.272711 7.996028 9.149155 20 C 3.980823 7.627108 9.487870 4.765582 6.028470 21 C 4.697830 8.716328 10.843326 6.088781 7.024705 22 C 6.071532 9.943520 11.643309 6.976336 7.934518 23 C 6.761467 10.213689 11.229751 6.781303 7.979720 24 C 6.292358 9.306080 9.926472 5.622813 7.116209 25 C 4.977434 7.985132 8.984959 4.484012 6.091862 26 C 5.256062 2.374137 3.622685 2.353699 3.021112 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827602 3.615557 2.348916 4.940199 5.158387 30 C 6.911243 2.342795 3.606130 4.791649 4.725796 31 C 5.591022 1.354064 4.064782 3.681009 3.695385 32 H 7.961151 6.948735 6.857901 4.775337 3.121048 33 H 6.793465 3.460636 4.977408 4.253108 2.136264 34 H 4.123363 4.779631 5.735198 0.975462 3.193158 35 H 2.838203 2.280769 6.221134 3.353831 4.118529 36 H 2.449561 7.230836 10.606883 6.051084 6.828116 37 H 4.422072 8.723772 11.369341 6.589995 7.276443 38 H 6.770049 10.806068 12.691772 7.998586 8.785122 39 H 7.118074 9.748719 9.769034 5.809878 7.443320 40 H 4.919145 7.364784 7.974898 3.631088 5.590386 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861468 4.503951 2.591667 5.984007 6.127529 43 H 7.349189 2.553719 4.506500 5.761039 5.458657 44 H 4.156929 2.309377 6.129582 3.357636 2.073869 45 H 3.483347 3.833423 6.766256 2.730058 2.039104 46 H 4.209363 4.649947 5.476540 2.608507 5.161661 47 H 3.466511 4.391132 6.573765 3.933045 5.952801 48 H 4.608318 3.474438 4.879199 3.346277 5.255587 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149611 11.217074 7.629067 0.000000 10 C 1.320579 1.357134 5.698278 9.902630 0.000000 11 C 2.202392 1.319529 5.646977 11.309425 2.083591 12 C 2.426119 3.598539 3.370296 10.045095 3.464986 13 C 3.299056 4.401205 2.971501 10.015629 4.285089 14 C 4.598566 5.887867 2.477496 10.048367 5.715637 15 C 5.728482 6.915865 3.170395 10.356442 6.767159 16 C 4.683768 6.410880 1.303407 8.889194 5.954826 17 C 5.986422 8.013295 2.305159 7.757095 7.302849 18 C 5.199791 7.333547 1.377326 6.859996 6.501422 19 C 8.212909 10.341301 6.483990 1.162038 9.051963 20 C 5.586509 7.825183 2.460862 5.391117 6.800049 21 C 6.496899 8.754498 3.730216 4.829993 7.667255 22 C 7.223553 9.472723 4.874597 3.508028 8.282047 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333360 8.483485 4.247802 3.510765 7.293837 25 C 5.497790 7.681073 2.867047 4.833027 6.595689 26 C 4.046130 4.374289 4.428894 11.355115 4.672016 27 C 4.424976 4.466754 5.189292 11.529597 4.794669 28 C 5.516541 5.054145 6.538651 12.845461 5.653726 29 C 6.208658 5.531393 7.209826 13.931132 6.336015 30 C 5.945528 5.452622 6.688143 13.797032 6.243183 31 C 4.932886 4.895912 5.361836 12.574545 5.461997 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231098 2.147082 6.148220 12.258993 3.143907 34 H 3.201826 4.964695 1.937982 8.169618 4.325854 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853706 8.903572 3.348550 7.711437 8.154737 37 H 6.862253 9.081636 4.070841 5.633877 8.060640 38 H 8.054083 10.286625 5.833979 3.487585 9.081645 39 H 6.598427 8.626218 4.888258 3.493139 7.434485 40 H 5.089183 7.160119 2.518053 5.648465 6.162302 41 H 4.207382 4.510719 4.934045 10.724500 4.581892 42 H 7.157957 6.259527 8.283498 14.934049 7.164467 43 H 6.741335 6.134128 7.447120 14.706842 7.016202 44 H 3.253881 3.964113 4.089461 10.979837 4.115340 45 H 2.503605 4.182481 2.757610 9.222777 3.736341 46 H 5.620919 6.929863 2.987799 9.629765 6.638847 47 H 6.624316 7.908859 3.466982 10.530732 7.727015 48 H 6.082194 6.931864 4.177761 11.319918 6.979248 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965327 2.519973 1.503001 2.479399 17 C 7.201070 4.781592 4.814263 3.912139 4.671087 18 C 6.654100 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967279 8.931532 8.917520 9.256027 20 C 7.363529 5.360689 5.283152 4.931260 5.474571 21 C 8.356888 6.405042 6.528728 6.143630 6.764494 22 C 9.233417 7.485469 7.595818 7.341336 7.878813 23 C 9.229297 7.676558 7.630752 7.540171 7.927115 24 C 8.337941 6.830256 6.598508 6.595054 6.865480 25 C 7.362415 5.630380 5.342179 5.233173 5.556333 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664088 28 C 4.368060 4.719046 3.806485 4.768241 4.659180 29 C 4.692149 5.078043 4.349578 5.121793 5.098811 30 C 4.377423 4.391277 3.848007 4.420005 4.640086 31 C 3.687256 3.108496 2.562034 3.122625 3.617298 32 H 3.127964 4.450962 5.212206 6.617681 7.616834 33 H 1.081243 2.861085 3.568695 4.865850 5.897355 34 H 4.335535 2.645420 1.922152 2.490588 3.086362 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604388 6.557623 6.819656 6.309629 7.042765 38 H 10.074191 8.348341 8.558684 8.273508 8.858485 39 H 8.582915 7.287356 6.940348 7.071508 7.207828 40 H 6.806471 5.139074 4.622445 4.606707 4.783138 41 H 3.970072 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063914 43 H 5.035319 5.072336 4.697069 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043573 4.214328 2.777252 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238082 2.825265 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538423 7.375723 28 C 6.125460 8.527670 7.908387 11.874838 8.755639 29 C 6.573441 8.982842 8.551298 12.920845 9.549410 30 C 5.867104 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847025 6.606918 11.493038 7.764079 32 H 6.734757 7.891963 7.002996 8.833035 7.088814 33 H 5.726391 7.627604 7.211633 11.268005 8.068059 34 H 2.449424 4.198627 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638202 10.049923 9.628216 13.939479 10.620298 43 H 6.511046 8.766981 8.659813 13.627682 9.867903 44 H 3.387559 5.143020 5.010749 9.886223 6.130934 45 H 2.546513 3.913560 3.528524 8.130975 4.476562 46 H 2.764273 4.797628 4.187036 8.566517 5.081476 47 H 2.690365 4.481637 4.391709 9.422104 5.575189 48 H 3.434141 5.704552 5.400857 10.235451 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080048 9.037085 7.928975 6.716757 27 C 8.706953 9.616771 9.374744 8.153606 7.066759 28 C 10.089815 11.000321 10.734775 9.492234 8.429259 29 C 10.846840 11.857044 11.718214 10.530608 9.386342 30 C 10.325537 11.435314 11.459012 10.365928 9.133225 31 C 8.970771 10.103975 10.188216 9.146915 7.882894 32 H 7.861691 8.307909 8.037755 7.274566 6.769191 33 H 9.091109 10.051057 10.100859 9.189842 8.135203 34 H 5.119824 6.011383 5.855898 4.737733 3.548389 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683342 7.410341 6.424795 42 H 11.924516 12.923854 12.756460 11.548455 10.425892 43 H 11.052974 12.214993 12.322073 11.275180 10.009880 44 H 7.096870 8.254966 8.566860 7.787653 6.550973 45 H 5.418795 6.521233 6.821036 6.100099 4.907625 46 H 6.437414 7.422769 7.300721 6.143302 4.914373 47 H 6.772022 7.925764 8.079164 7.113908 5.803908 48 H 7.827755 8.929297 8.928942 7.816094 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647203 5.636821 6.471284 7.242286 7.251118 33 H 3.123096 3.608468 4.018141 4.037119 3.598050 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203767 37 H 8.338187 9.148766 10.518077 11.161012 10.515365 38 H 10.058900 10.640915 12.026479 12.853659 12.385886 39 H 8.153803 8.194043 9.479220 10.610472 10.587431 40 H 5.895917 6.129899 7.470279 8.476699 8.315523 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381195 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035604 45 H 3.459160 4.487458 5.711462 6.131593 5.426065 46 H 3.320653 3.653166 4.737588 5.443670 5.226037 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663569 3.188121 3.927913 4.238669 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433067 4.956623 4.914224 0.000000 35 H 2.824331 7.117139 4.793906 3.491830 0.000000 36 H 7.844002 8.692556 8.555313 5.240097 5.202169 37 H 9.137870 8.320793 9.275942 5.648723 6.813211 38 H 11.038843 9.063661 10.896934 7.035368 8.940036 39 H 9.445041 7.327795 9.457070 5.023231 8.080634 40 H 7.124026 6.406668 7.537738 2.760466 5.623171 41 H 3.368442 5.282104 4.153948 3.166231 4.518356 42 H 3.389593 8.028348 4.804114 6.929047 6.056312 43 H 2.135144 8.044041 4.123776 6.554276 4.566894 44 H 2.794773 5.150979 2.700695 3.634144 2.571259 45 H 4.099358 4.583052 3.797436 2.546996 3.019466 46 H 4.247881 7.381624 6.215931 2.660786 3.061638 47 H 4.429022 8.571899 6.826815 3.898460 2.516651 48 H 3.068106 7.874342 5.718267 3.755441 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814393 10.102523 7.348758 5.443088 42 H 11.085497 12.244310 13.925663 11.587171 9.496215 43 H 9.711947 11.159196 13.134133 11.549269 9.234246 44 H 6.034583 7.108908 9.064586 8.301788 6.104177 45 H 4.819494 5.519764 7.341644 6.672084 4.591753 46 H 5.809227 6.874064 8.448864 6.369909 4.033738 47 H 5.372339 6.959532 8.856125 7.532484 5.145950 48 H 6.701112 8.107868 9.919503 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563339 7.190331 6.075221 1.773787 0.000000 46 H 3.492217 6.400041 6.061606 4.762851 4.396053 47 H 4.894154 6.877870 5.989449 4.917825 4.818016 48 H 3.550426 5.136698 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154341544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000160 -0.000000994 -0.000000758 2 9 -0.000000040 -0.000000133 -0.000000160 3 9 0.000000918 0.000001366 0.000000541 4 8 0.000000197 0.000000337 0.000000098 5 7 -0.000000171 -0.000000189 0.000000127 6 7 -0.000000923 0.000000668 0.000001242 7 7 -0.000000567 0.000000368 0.000000674 8 7 0.000000047 -0.000000301 -0.000000310 9 7 -0.000000267 -0.000000143 0.000000002 10 6 -0.000001005 0.000000593 0.000000961 11 6 -0.000000976 0.000001152 0.000001442 12 6 -0.000000340 -0.000000217 0.000000158 13 6 0.000000055 0.000000131 0.000000024 14 6 0.000000206 -0.000000313 -0.000000383 15 6 0.000000759 -0.000000085 -0.000000604 16 6 0.000000229 -0.000000440 -0.000000445 17 6 -0.000000246 -0.000001048 -0.000000697 18 6 -0.000000092 -0.000000674 -0.000000503 19 6 -0.000000115 -0.000000404 0.000000068 20 6 -0.000000172 -0.000000570 -0.000000337 21 6 -0.000000397 -0.000000775 -0.000000457 22 6 -0.000000535 -0.000000711 -0.000000299 23 6 -0.000000264 -0.000000301 -0.000000209 24 6 0.000000091 -0.000000063 -0.000000212 25 6 0.000000050 -0.000000220 -0.000000218 26 6 0.000000321 0.000000316 0.000000131 27 6 0.000000557 0.000000755 0.000000253 28 6 0.000000621 0.000001008 0.000000414 29 6 0.000000616 0.000000840 0.000000308 30 6 0.000000381 0.000000462 0.000000093 31 6 0.000000168 0.000000254 0.000000028 32 1 -0.000000970 0.000000761 0.000001225 33 1 -0.000000600 0.000000472 0.000000742 34 1 0.000000127 0.000000146 0.000000101 35 1 0.000000160 -0.000000463 -0.000000425 36 1 -0.000000339 -0.000001319 -0.000000874 37 1 -0.000000567 -0.000001140 -0.000000543 38 1 -0.000000633 -0.000000961 -0.000000356 39 1 0.000000267 0.000000196 0.000000029 40 1 0.000000296 0.000000040 -0.000000157 41 1 0.000000584 0.000000877 0.000000347 42 1 0.000000730 0.000001032 0.000000400 43 1 0.000000309 0.000000323 0.000000068 44 1 -0.000000459 -0.000000219 0.000000156 45 1 -0.000000493 -0.000000199 0.000000149 46 1 0.000000879 0.000000068 -0.000000450 47 1 0.000000859 -0.000000350 -0.000000867 48 1 0.000000903 0.000000065 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000062 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= -1.59D-11 DEPred=-1.55D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.07658998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -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 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.551835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973208 6.686266 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367688 9.393048 -0.053798 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115168 11.191257 5.098502 6 7 0 2.098568 10.919101 5.979711 7 7 0 2.727755 12.578487 4.577366 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215549 11.981487 10 6 0 3.039443 11.775699 5.626268 11 6 0 1.508601 12.177251 4.271048 12 6 0 -0.112514 10.433353 5.107234 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352997 7.109449 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697874 11.268853 20 6 0 0.125391 6.445013 8.681240 21 6 0 -0.112214 6.373147 10.060943 22 6 0 0.817159 5.799520 10.912015 23 6 0 2.015258 5.289617 10.393450 24 6 0 2.268004 5.364660 9.017975 25 6 0 1.329343 5.937606 8.174890 26 6 0 0.057230 9.651102 2.724518 27 6 0 1.174575 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826396 6.150787 33 1 0 0.881824 12.566882 3.480841 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212379 8.964074 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024519 6.785522 10.479748 38 1 0 0.627224 5.750537 11.978822 39 1 0 3.196427 4.971452 8.617811 40 1 0 1.520083 5.990585 7.108875 41 1 0 1.954792 8.699940 2.408056 42 1 0 0.430106 10.843371 -0.980663 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937600 11.088650 4.821837 45 1 0 -0.264823 10.108358 6.138166 46 1 0 -0.464705 6.500487 3.634451 47 1 0 -2.240775 6.497983 3.633347 48 1 0 -1.355303 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431362 3.904226 5.598979 2.832831 0.000000 6 N 5.897992 5.201973 6.229326 3.087748 1.348211 7 N 7.617660 5.368577 5.632438 4.462117 2.190074 8 N 2.554128 5.259446 7.415674 2.773446 4.359412 9 N 9.344968 12.690849 13.175353 9.030894 10.150124 10 C 7.183259 5.873624 6.196083 4.046333 2.079169 11 C 6.594926 4.059610 5.214797 3.773706 1.345978 12 C 4.082269 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435919 3.841394 15 C 3.714106 3.809502 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160984 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987028 5.904092 18 C 2.541439 6.340810 8.784344 4.085920 5.319629 19 C 8.185959 11.573507 12.272713 7.996030 9.149158 20 C 3.980823 7.627110 9.487871 4.765583 6.028473 21 C 4.697831 8.716327 10.843326 6.088780 7.024704 22 C 6.071533 9.943520 11.643309 6.976335 7.934517 23 C 6.761467 10.213691 11.229753 6.781304 7.979723 24 C 6.292358 9.306083 9.926475 5.622816 7.116215 25 C 4.977433 7.985136 8.984962 4.484015 6.091869 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642862 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940200 5.158385 30 C 6.911245 2.342794 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948730 6.857882 4.775332 3.121048 33 H 6.793465 3.460630 4.977418 4.253116 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193160 35 H 2.838203 2.280772 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051084 6.828122 37 H 4.422073 8.723770 11.369339 6.589992 7.276439 38 H 6.770049 10.806068 12.691771 7.998585 8.785119 39 H 7.118073 9.748724 9.769039 5.809882 7.443329 40 H 4.919145 7.364789 7.974903 3.631093 5.590397 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458655 44 H 4.156928 2.309380 6.129586 3.357636 2.073868 45 H 3.483354 3.833428 6.766255 2.730056 2.039104 46 H 4.209359 4.649952 5.476544 2.608507 5.161663 47 H 3.466510 4.391133 6.573764 3.933045 5.952802 48 H 4.608318 3.474442 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401534 0.000000 9 N 9.149615 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902637 0.000000 11 C 2.202393 1.319529 5.646978 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299057 4.401201 2.971501 10.015629 4.285086 14 C 4.598569 5.887864 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170397 10.356443 6.767156 16 C 4.683771 6.410880 1.303407 8.889195 5.954827 17 C 5.986430 8.013302 2.305159 7.757095 7.302857 18 C 5.199797 7.333551 1.377326 6.859996 6.501428 19 C 8.212914 10.341308 6.483990 1.162038 9.051970 20 C 5.586515 7.825188 2.460862 5.391117 6.800056 21 C 6.496900 8.754500 3.730215 4.829993 7.667258 22 C 7.223555 9.472726 4.874597 3.508028 8.282051 23 C 7.153958 9.352117 5.086559 2.591445 8.114446 24 C 6.333369 8.483494 4.247803 3.510765 7.293847 25 C 5.497800 7.681082 2.867049 4.833027 6.595698 26 C 4.046129 4.374280 4.428894 11.355116 4.672008 27 C 4.424975 4.466743 5.189293 11.529599 4.794659 28 C 5.516539 5.054132 6.538651 12.845463 5.653715 29 C 6.208656 5.531379 7.209827 13.931133 6.336003 30 C 5.945526 5.452611 6.688144 13.797033 6.243174 31 C 4.932885 4.895903 5.361837 12.574547 5.461990 32 H 2.099364 2.149293 6.311789 9.590243 1.081614 33 H 3.231099 2.147082 6.148220 12.258997 3.143907 34 H 3.201830 4.964695 1.937981 8.169619 4.325854 35 H 5.080487 6.137187 3.321331 10.944400 6.141040 36 H 6.853715 8.903581 3.348550 7.711437 8.154748 37 H 6.862251 9.081636 4.070839 5.633877 8.060640 38 H 8.054083 10.286626 5.833978 3.487586 9.081647 39 H 6.598439 8.626229 4.888259 3.493139 7.434497 40 H 5.089197 7.160130 2.518055 5.648465 6.162314 41 H 4.207382 4.510710 4.934046 10.724502 4.581883 42 H 7.157954 6.259513 8.283499 14.934050 7.164455 43 H 6.741332 6.134117 7.447122 14.706843 7.016194 44 H 3.253880 3.964115 4.089456 10.979832 4.115340 45 H 2.503604 4.182482 2.757607 9.222772 3.736341 46 H 5.620922 6.929861 2.987798 9.629764 6.638844 47 H 6.624320 7.908855 3.466986 10.530737 7.727013 48 H 6.082193 6.931855 4.177761 11.319917 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479400 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654103 4.379651 4.269154 3.668531 4.344413 19 C 10.347428 8.967277 8.931533 8.917521 9.256027 20 C 7.363533 5.360688 5.283152 4.931260 5.474571 21 C 8.356887 6.405038 6.528726 6.143630 6.764495 22 C 9.233417 7.485465 7.595817 7.341335 7.878814 23 C 9.229302 7.676556 7.630753 7.540171 7.927116 24 C 8.337950 6.830257 6.598511 6.595055 6.865480 25 C 7.362424 5.630383 5.342182 5.233175 5.556333 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664089 28 C 4.368062 4.719047 3.806486 4.768241 4.659181 29 C 4.692149 5.078044 4.349579 5.121794 5.098812 30 C 4.377420 4.391279 3.848008 4.420007 4.640089 31 C 3.687254 3.108498 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081243 2.861085 3.568698 4.865851 5.897358 34 H 4.335540 2.645418 1.922151 2.490587 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739940 5.873585 4.948500 5.670587 37 H 8.604383 6.557616 6.819653 6.309627 7.042766 38 H 10.074188 8.348336 8.558682 8.273507 8.858487 39 H 8.582928 7.287360 6.940352 7.071510 7.207828 40 H 6.806485 5.139079 4.622450 4.606709 4.783137 41 H 3.970078 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125768 5.433381 6.173122 6.063916 43 H 5.035315 5.072338 4.697070 5.094413 5.353373 44 H 2.733555 1.091619 2.187425 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238082 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299056 6.765070 27 C 4.871047 7.235786 6.555914 10.538425 7.375725 28 C 6.125460 8.527671 7.908388 11.874840 8.755640 29 C 6.573442 8.982843 8.551299 12.920847 9.549411 30 C 5.867106 8.209152 7.960239 12.736004 9.093682 31 C 4.524968 6.847027 6.606919 11.493039 7.764080 32 H 6.734759 7.891973 7.003003 8.833043 7.088821 33 H 5.726391 7.627605 7.211635 11.268010 8.068061 34 H 2.449423 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279335 9.776351 6.912614 42 H 7.638203 10.049924 9.628218 13.939481 10.620299 43 H 6.511047 8.766984 8.659815 13.627684 9.867905 44 H 3.387556 5.143018 5.010746 9.886219 6.130930 45 H 2.546514 3.913564 3.528523 8.130970 4.476560 46 H 2.764272 4.797624 4.187033 8.566515 5.081473 47 H 2.690367 4.481637 4.391712 9.422108 5.575192 48 H 3.434142 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928978 6.716760 27 C 8.706952 9.616771 9.374746 8.153610 7.066762 28 C 10.089814 11.000321 10.734777 9.492238 8.429262 29 C 10.846840 11.857044 11.718216 10.530611 9.386345 30 C 10.325537 11.435314 11.459014 10.365931 9.133229 31 C 8.970770 10.103975 10.188218 9.146918 7.882897 32 H 7.861697 8.307915 8.037764 7.274576 6.769201 33 H 9.091106 10.051056 10.100862 9.189850 8.135212 34 H 5.119823 6.011383 5.855899 4.737736 3.548392 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683344 7.410345 6.424799 42 H 11.924515 12.923855 12.756462 11.548458 10.425895 43 H 11.052973 12.214993 12.322075 11.275184 10.009884 44 H 7.096863 8.254958 8.566856 7.787652 6.550973 45 H 5.418789 6.521227 6.821032 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143300 4.914370 47 H 6.772027 7.925769 8.079168 7.113911 5.803911 48 H 7.827755 8.929297 8.928941 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471268 7.242271 7.251106 33 H 3.123100 3.608476 4.018150 4.037124 3.598051 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338184 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895923 6.129904 7.470284 8.476705 8.315529 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035608 45 H 3.459161 4.487458 5.711462 6.131595 5.426068 46 H 3.320657 3.653170 4.737593 5.443676 5.226043 47 H 4.006115 4.725823 5.640502 5.962568 5.409027 48 H 2.663568 3.188118 3.927911 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692570 8.555315 5.240097 5.202169 37 H 9.137868 8.320796 9.275935 5.648721 6.813209 38 H 11.038842 9.063667 10.896929 7.035367 8.940035 39 H 9.445046 7.327807 9.457082 5.023236 8.080636 40 H 7.124031 6.406680 7.537751 2.760472 5.623173 41 H 3.368442 5.282090 4.153958 3.166232 4.518356 42 H 3.389593 8.028332 4.804118 6.929048 6.056313 43 H 2.135144 8.044030 4.123774 6.554277 4.566896 44 H 2.794777 5.150979 2.700694 3.634142 2.571259 45 H 4.099361 4.583052 3.797435 2.546993 3.019471 46 H 4.247885 7.381618 6.215938 2.660785 3.061638 47 H 4.429022 8.571896 6.826816 3.898461 2.516649 48 H 3.068108 7.874331 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301648 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814391 10.102523 7.348764 5.443094 42 H 11.085498 12.244308 13.925662 11.587177 9.496221 43 H 9.711950 11.159194 13.134131 11.549274 9.234251 44 H 6.034582 7.108897 9.064577 8.301790 6.104181 45 H 4.819499 5.519757 7.341636 6.672084 4.591756 46 H 5.809221 6.874062 8.448862 6.369907 4.033734 47 H 5.372338 6.959538 8.856131 7.532486 5.145951 48 H 6.701112 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514999 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492220 6.400046 6.061612 4.762852 4.396052 47 H 4.894154 6.877869 5.989448 4.917825 4.818020 48 H 3.550422 5.136698 4.551165 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152212892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000131 -0.000000957 -0.000000733 2 9 -0.000000020 -0.000000191 -0.000000062 3 9 0.000000911 0.000001361 0.000000549 4 8 0.000000343 0.000000361 0.000000085 5 7 -0.000001211 0.000000997 0.000001076 6 7 -0.000000229 -0.000000180 0.000000165 7 7 -0.000001317 0.000001274 0.000001757 8 7 0.000000052 -0.000000428 -0.000000264 9 7 -0.000000313 -0.000000193 -0.000000020 10 6 -0.000000609 0.000000672 0.000001176 11 6 -0.000000100 -0.000000459 -0.000000098 12 6 -0.000000498 0.000000028 0.000000297 13 6 0.000000081 0.000000176 0.000000055 14 6 0.000000289 -0.000000196 -0.000000408 15 6 0.000000770 -0.000000099 -0.000000506 16 6 0.000000053 -0.000000586 -0.000000506 17 6 -0.000000177 -0.000001068 -0.000000745 18 6 -0.000000010 -0.000000632 -0.000000468 19 6 0.000000157 -0.000000425 0.000000277 20 6 -0.000000155 -0.000000545 -0.000000394 21 6 -0.000000428 -0.000000796 -0.000000606 22 6 -0.000000674 -0.000000651 -0.000000241 23 6 -0.000000331 -0.000000312 -0.000000284 24 6 0.000000060 -0.000000041 -0.000000404 25 6 -0.000000053 -0.000000124 -0.000000182 26 6 0.000000255 0.000000380 0.000000135 27 6 0.000000529 0.000000751 0.000000288 28 6 0.000000646 0.000001012 0.000000388 29 6 0.000000629 0.000000823 0.000000311 30 6 0.000000390 0.000000428 0.000000152 31 6 0.000000202 0.000000251 0.000000051 32 1 -0.000000948 0.000000836 0.000001312 33 1 -0.000000578 0.000000394 0.000000757 34 1 0.000000160 0.000000137 0.000000081 35 1 0.000000122 -0.000000372 -0.000000475 36 1 -0.000000357 -0.000001301 -0.000000840 37 1 -0.000000589 -0.000001132 -0.000000534 38 1 -0.000000614 -0.000000987 -0.000000305 39 1 0.000000295 0.000000188 0.000000054 40 1 0.000000308 0.000000040 -0.000000132 41 1 0.000000585 0.000000875 0.000000370 42 1 0.000000740 0.000001031 0.000000392 43 1 0.000000303 0.000000315 0.000000087 44 1 -0.000000583 -0.000000193 0.000000082 45 1 -0.000000588 -0.000000304 0.000000147 46 1 0.000000861 0.000000097 -0.000000488 47 1 0.000000873 -0.000000334 -0.000000831 48 1 0.000000902 0.000000080 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000667 RMS 0.000000095 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -9.09D-12 DEPred=-1.55D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.37534381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 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0.00826 D84 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.328080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973219 6.686271 2 9 0 -2.017048 10.803555 2.800265 3 9 0 2.367686 9.393039 -0.053800 4 8 0 1.083268 8.432208 4.456987 5 7 0 1.115169 11.191259 5.098500 6 7 0 2.098569 10.919103 5.979709 7 7 0 2.727751 12.578499 4.577376 8 7 0 -0.485001 7.382058 6.489160 9 7 0 3.758845 4.215534 11.981481 10 6 0 3.039440 11.775711 5.626277 11 6 0 1.508607 12.177247 4.271039 12 6 0 -0.112514 10.433358 5.107230 13 6 0 -0.056900 9.194244 4.173446 14 6 0 -1.349252 8.335517 4.372093 15 6 0 -1.352997 7.109451 3.452111 16 6 0 -1.469535 7.890087 5.802525 17 6 0 -2.182032 7.279778 8.045882 18 6 0 -0.861745 7.036281 7.768038 19 6 0 2.977919 4.697864 11.268849 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112217 6.373137 10.060942 22 6 0 0.817155 5.799506 10.912013 23 6 0 2.015258 5.289611 10.393447 24 6 0 2.268007 5.364665 9.017973 25 6 0 1.329346 5.937614 8.174890 26 6 0 0.057231 9.651100 2.724518 27 6 0 1.174575 9.305664 1.964307 28 6 0 1.282522 9.740928 0.652591 29 6 0 0.310023 10.521381 0.047563 30 6 0 -0.809292 10.873653 0.794000 31 6 0 -0.914875 10.437466 2.104074 32 1 0 3.983998 11.826416 6.150804 33 1 0 0.881834 12.566874 3.480827 34 1 0 0.929525 8.011452 5.323505 35 1 0 -2.212377 8.964078 4.134458 36 1 0 -2.732086 7.071799 8.952316 37 1 0 -1.024525 6.785506 10.479748 38 1 0 0.627218 5.750514 11.978819 39 1 0 3.196432 4.971463 8.617809 40 1 0 1.520089 5.990601 7.108876 41 1 0 1.954793 8.699937 2.408057 42 1 0 0.430103 10.843359 -0.980666 43 1 0 -1.602563 11.481854 0.373416 44 1 0 -0.937599 11.088655 4.821829 45 1 0 -0.264827 10.108366 6.138163 46 1 0 -0.464706 6.500489 3.634455 47 1 0 -2.240776 6.497986 3.633353 48 1 0 -1.355304 7.415908 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709156 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431358 3.904226 5.598981 2.832829 0.000000 6 N 5.897987 5.201972 6.229327 3.087745 1.348211 7 N 7.617655 5.368582 5.632459 4.462124 2.190074 8 N 2.554128 5.259445 7.415672 2.773447 4.359415 9 N 9.344969 12.690851 13.175351 9.030895 10.150133 10 C 7.183253 5.873628 6.196100 4.046339 2.079170 11 C 6.594924 4.059612 5.214793 3.773700 1.345978 12 C 4.082267 3.014363 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001301 5.875586 2.435920 3.841393 15 C 3.714107 3.809498 5.599078 2.948703 5.046147 16 C 1.736434 4.219198 7.160982 2.936183 4.251363 17 C 1.713962 6.321450 9.527364 4.987028 5.904091 18 C 2.541439 6.340809 8.784343 4.085921 5.319631 19 C 8.185960 11.573508 12.272711 7.996030 9.149166 20 C 3.980823 7.627110 9.487869 4.765583 6.028477 21 C 4.697831 8.716331 10.843327 6.088783 7.024715 22 C 6.071533 9.943524 11.643310 6.976338 7.934529 23 C 6.761467 10.213691 11.229751 6.781304 7.979729 24 C 6.292358 9.306080 9.926469 5.622813 7.116214 25 C 4.977434 7.985132 8.984957 4.484011 6.091866 26 C 5.256062 2.374137 3.622685 2.353699 3.021111 27 C 6.417409 3.623392 2.346040 2.642861 3.658164 28 C 7.585880 4.077848 1.340745 4.028136 4.679484 29 C 7.827601 3.615557 2.348916 4.940199 5.158387 30 C 6.911243 2.342795 3.606130 4.791650 4.725795 31 C 5.591022 1.354064 4.064782 3.681009 3.695384 32 H 7.961153 6.948734 6.857907 4.775342 3.121049 33 H 6.793465 3.460633 4.977406 4.253108 2.136264 34 H 4.123363 4.779631 5.735198 0.975462 3.193160 35 H 2.838203 2.280768 6.221133 3.353832 4.118529 36 H 2.449561 7.230837 10.606882 6.051084 6.828120 37 H 4.422072 8.723777 11.369343 6.589998 7.276455 38 H 6.770049 10.806074 12.691774 7.998589 8.785135 39 H 7.118074 9.748718 9.769030 5.809876 7.443323 40 H 4.919145 7.364781 7.974894 3.631084 5.590386 41 H 6.557860 4.511602 2.590678 2.242621 3.761666 42 H 8.861468 4.503951 2.591667 5.984007 6.127529 43 H 7.349188 2.553719 4.506499 5.761040 5.458656 44 H 4.156928 2.309375 6.129582 3.357636 2.073869 45 H 3.483348 3.833423 6.766256 2.730058 2.039105 46 H 4.209360 4.649949 5.476542 2.608509 5.161663 47 H 3.466512 4.391129 6.573762 3.933047 5.952801 48 H 4.608319 3.474438 4.879194 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149625 11.217091 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902648 0.000000 11 C 2.202392 1.319529 5.646979 11.309437 2.083591 12 C 2.426119 3.598539 3.370298 10.045102 3.464987 13 C 3.299056 4.401207 2.971502 10.015632 4.285091 14 C 4.598567 5.887868 2.477496 10.048368 5.715639 15 C 5.728482 6.915867 3.170394 10.356439 6.767162 16 C 4.683769 6.410882 1.303407 8.889195 5.954828 17 C 5.986427 8.013299 2.305159 7.757096 7.302853 18 C 5.199797 7.333553 1.377326 6.859997 6.501429 19 C 8.212922 10.341316 6.483991 1.162038 9.051979 20 C 5.586517 7.825191 2.460862 5.391118 6.800059 21 C 6.496911 8.754510 3.730216 4.829994 7.667268 22 C 7.223567 9.472737 4.874597 3.508029 8.282063 23 C 7.153965 9.352124 5.086559 2.591445 8.114453 24 C 6.333367 8.483494 4.247801 3.510766 7.293847 25 C 5.497796 7.681081 2.867047 4.833028 6.595697 26 C 4.046129 4.374291 4.428894 11.355117 4.672017 27 C 4.424975 4.466759 5.189292 11.529599 4.794672 28 C 5.516540 5.054150 6.538650 12.845462 5.653729 29 C 6.208657 5.531396 7.209826 13.931133 6.336016 30 C 5.945527 5.452623 6.688143 13.797034 6.243184 31 C 4.932885 4.895913 5.361837 12.574548 5.461997 32 H 2.099364 2.149293 6.311794 9.590256 1.081614 33 H 3.231098 2.147082 6.148221 12.259004 3.143908 34 H 3.201829 4.964700 1.937982 8.169620 4.325859 35 H 5.080485 6.137189 3.321331 10.944402 6.141041 36 H 6.853712 8.903576 3.348550 7.711439 8.154743 37 H 6.862266 9.081649 4.070842 5.633878 8.060654 38 H 8.054099 10.286641 5.833980 3.487586 9.081663 39 H 6.598432 8.626226 4.888258 3.493140 7.434494 40 H 5.089184 7.160122 2.518052 5.648466 6.162306 41 H 4.207382 4.510726 4.934045 10.724501 4.581897 42 H 7.157956 6.259531 8.283498 14.934050 7.164469 43 H 6.741334 6.134128 7.447120 14.706844 7.016202 44 H 3.253882 3.964112 4.089462 10.979845 4.115339 45 H 2.503606 4.182480 2.757613 9.222785 3.736341 46 H 5.620920 6.929869 2.987795 9.629759 6.638852 47 H 6.624317 7.908861 3.466983 10.530731 7.727018 48 H 6.082191 6.931864 4.177759 11.319914 6.979247 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552562 0.000000 14 C 4.789203 2.543793 1.564304 0.000000 15 C 5.877243 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654104 4.379655 4.269154 3.668531 4.344411 19 C 10.347435 8.967286 8.931535 8.917521 9.256024 20 C 7.363536 5.360693 5.283153 4.931260 5.474568 21 C 8.356898 6.405049 6.528731 6.143630 6.764491 22 C 9.233429 7.485477 7.595821 7.341336 7.878810 23 C 9.229307 7.676564 7.630755 7.540171 7.927112 24 C 8.337946 6.830259 6.598508 6.595053 6.865476 25 C 7.362418 5.630382 5.342179 5.233172 5.556330 26 C 3.298430 2.513575 1.523527 2.534454 2.996351 27 C 3.698457 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719046 3.806485 4.768240 4.659179 29 C 4.692147 5.078043 4.349578 5.121792 5.098809 30 C 4.377421 4.391277 3.848007 4.420005 4.640085 31 C 3.687253 3.108496 2.562034 3.122625 3.617298 32 H 3.127964 4.450962 5.212209 6.617684 7.616837 33 H 1.081243 2.861085 3.568693 4.865849 5.897352 34 H 4.335536 2.645421 1.922152 2.490588 3.086361 35 H 4.918215 2.741258 2.168082 1.093867 2.154942 36 H 8.121787 5.739940 5.873584 4.948500 5.670586 37 H 8.604400 6.557632 6.819661 6.309630 7.042763 38 H 10.074206 8.348351 8.558689 8.273509 8.858482 39 H 8.582919 7.287358 6.940347 7.071507 7.207825 40 H 6.806470 5.139072 4.622442 4.606705 4.783135 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524748 6.125767 5.433380 6.173120 6.063912 43 H 5.035317 5.072336 4.697069 5.094411 5.353369 44 H 2.733556 1.091619 2.187424 2.819838 4.228800 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171882 1.093110 48 H 5.861840 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229086 0.000000 21 C 4.719912 3.027639 2.501791 3.716789 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539502 4.941200 3.761912 2.452558 2.423086 25 C 4.156200 3.761359 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754902 10.299057 6.765070 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125459 8.527669 7.908387 11.874839 8.755639 29 C 6.573441 8.982841 8.551298 12.920847 9.549410 30 C 5.867104 8.209150 7.960238 12.736004 9.093681 31 C 4.524967 6.847026 6.606919 11.493040 7.764080 32 H 6.734760 7.891968 7.003003 8.833054 7.088825 33 H 5.726391 7.627607 7.211637 11.268016 8.068065 34 H 2.449424 4.198627 3.183606 7.107947 3.791404 35 H 2.118423 4.258759 4.329378 9.799964 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728141 4.582629 2.161683 38 H 6.864456 5.069371 4.647675 2.671690 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775242 4.030590 2.683481 4.593671 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912612 42 H 7.638202 10.049922 9.628216 13.939480 10.620298 43 H 6.511045 8.766982 8.659814 13.627685 9.867904 44 H 3.387559 5.143022 5.010752 9.886231 6.130938 45 H 2.546514 3.913563 3.528528 8.130983 4.476568 46 H 2.764271 4.797624 4.187031 8.566511 5.081470 47 H 2.690366 4.481637 4.391710 9.422103 5.575188 48 H 3.434141 5.704551 5.400855 10.235447 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788056 2.410888 1.385692 0.000000 26 C 8.037218 9.080051 9.037086 7.928974 6.716756 27 C 8.706954 9.616773 9.374745 8.153605 7.066757 28 C 10.089816 11.000323 10.734775 9.492232 8.429257 29 C 10.846842 11.857046 11.718215 10.530606 9.386340 30 C 10.325540 11.435317 11.459013 10.365927 9.133224 31 C 8.970774 10.103978 10.188218 9.146914 7.882893 32 H 7.861705 8.307926 8.037772 7.274579 6.769201 33 H 9.091118 10.051068 10.100867 9.189846 8.135206 34 H 5.119826 6.011385 5.855899 4.737733 3.548388 35 H 6.800504 8.070181 8.399378 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056709 8.683342 7.410339 6.424793 42 H 11.924517 12.923857 12.756461 11.548453 10.425890 43 H 11.052976 12.214996 12.322075 11.275180 10.009879 44 H 7.096878 8.254973 8.566866 7.787656 6.550975 45 H 5.418803 6.521242 6.821043 6.100102 4.907628 46 H 6.437407 7.422762 7.300714 6.143296 4.914367 47 H 6.772020 7.925762 8.079163 7.113908 5.803908 48 H 7.827752 8.929293 8.928938 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647205 5.636825 6.471288 7.242289 7.251119 33 H 3.123093 3.608466 4.018139 4.037117 3.598047 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037039 4.994118 5.048803 4.095581 36 H 7.295104 8.311704 9.598268 10.022408 9.203768 37 H 8.338191 9.148769 10.518080 11.161016 10.515369 38 H 10.058904 10.640919 12.026482 12.853663 12.385891 39 H 8.153801 8.194040 9.479217 10.610469 10.587429 40 H 5.895914 6.129895 7.470275 8.476696 8.315520 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967089 4.035603 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320656 3.653169 4.737590 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962564 5.409023 48 H 2.663566 3.188117 3.927908 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956630 4.914225 0.000000 35 H 2.824331 7.117140 4.793904 3.491830 0.000000 36 H 7.844003 8.692562 8.555317 5.240097 5.202169 37 H 9.137874 8.320807 9.275954 5.648726 6.813213 38 H 11.038848 9.063681 10.896947 7.035371 8.940039 39 H 9.445040 7.327807 9.457072 5.023230 8.080633 40 H 7.124023 6.406674 7.537736 2.760463 5.623169 41 H 3.368442 5.282110 4.153947 3.166231 4.518356 42 H 3.389593 8.028352 4.804112 6.929047 6.056311 43 H 2.135144 8.044041 4.123773 6.554276 4.566893 44 H 2.794773 5.150978 2.700695 3.634145 2.571258 45 H 4.099358 4.583052 3.797437 2.546997 3.019467 46 H 4.247883 7.381631 6.215931 2.660785 3.061638 47 H 4.429019 8.571904 6.826812 3.898461 2.516649 48 H 3.068105 7.874343 5.718262 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301648 0.000000 40 H 4.759018 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814396 10.102526 7.348755 5.443084 42 H 11.085496 12.244314 13.925666 11.587168 9.496211 43 H 9.711947 11.159201 13.134137 11.549267 9.234243 44 H 6.034586 7.108917 9.064596 8.301790 6.104176 45 H 4.819498 5.519774 7.341654 6.672086 4.591753 46 H 5.809222 6.874058 8.448857 6.369904 4.033733 47 H 5.372338 6.959531 8.856123 7.532484 5.145951 48 H 6.701111 8.107866 9.919500 8.081771 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514993 0.000000 45 H 4.563340 7.190332 6.075221 1.773788 0.000000 46 H 3.492220 6.400043 6.061608 4.762851 4.396053 47 H 4.894153 6.877865 5.989444 4.917824 4.818017 48 H 3.550422 5.136694 4.551160 4.417389 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151375755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000016 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3142 1517. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000111 -0.000001081 -0.000000753 2 9 -0.000000065 -0.000000103 -0.000000168 3 9 0.000000877 0.000001386 0.000000567 4 8 0.000000078 0.000000294 0.000000202 5 7 0.000000250 -0.000000963 -0.000000167 6 7 -0.000001349 0.000001198 0.000001539 7 7 -0.000000085 -0.000000064 0.000000216 8 7 0.000000018 -0.000000254 -0.000000521 9 7 -0.000000225 -0.000000139 0.000000043 10 6 -0.000001141 0.000000583 0.000000917 11 6 -0.000001455 0.000001893 0.000002187 12 6 -0.000000187 -0.000000197 0.000000064 13 6 0.000000077 0.000000044 0.000000035 14 6 0.000000233 -0.000000302 -0.000000327 15 6 0.000000740 -0.000000126 -0.000000586 16 6 0.000000239 -0.000000459 -0.000000422 17 6 -0.000000300 -0.000000980 -0.000000648 18 6 -0.000000212 -0.000000680 -0.000000521 19 6 -0.000000656 -0.000000121 -0.000000427 20 6 -0.000000134 -0.000000578 -0.000000275 21 6 -0.000000357 -0.000000895 -0.000000268 22 6 -0.000000186 -0.000000822 -0.000000423 23 6 -0.000000115 -0.000000375 -0.000000041 24 6 0.000000058 -0.000000134 0.000000192 25 6 0.000000243 -0.000000244 -0.000000221 26 6 0.000000322 0.000000338 0.000000127 27 6 0.000000505 0.000000758 0.000000318 28 6 0.000000735 0.000000967 0.000000325 29 6 0.000000582 0.000000873 0.000000324 30 6 0.000000350 0.000000480 0.000000109 31 6 0.000000255 0.000000164 -0.000000017 32 1 -0.000000957 0.000000732 0.000001189 33 1 -0.000000632 0.000000523 0.000000705 34 1 0.000000157 0.000000223 -0.000000028 35 1 0.000000203 -0.000000484 -0.000000411 36 1 -0.000000335 -0.000001304 -0.000000857 37 1 -0.000000587 -0.000001114 -0.000000559 38 1 -0.000000653 -0.000000925 -0.000000456 39 1 0.000000182 0.000000230 0.000000009 40 1 0.000000277 0.000000024 -0.000000182 41 1 0.000000562 0.000000883 0.000000351 42 1 0.000000737 0.000001040 0.000000377 43 1 0.000000302 0.000000332 0.000000058 44 1 -0.000000410 -0.000000231 0.000000210 45 1 -0.000000461 -0.000000167 0.000000082 46 1 0.000000868 0.000000088 -0.000000481 47 1 0.000000872 -0.000000358 -0.000000861 48 1 0.000000893 0.000000047 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002187 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000979 RMS 0.000000133 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.82D-11 DEPred=-3.33D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.94802733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Quartic linear search produced a step of -0.75249. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 0.00000 -0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91282 -0.00000 0.00000 -0.00000 0.00000 1.91282 A20 1.89670 0.00000 -0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A27 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 -0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 -0.00000 -0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 -0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 -0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 -0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 -0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 -0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 0.00000 2.09111 A57 2.09408 -0.00000 -0.00000 0.00000 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2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 -0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 0.00000 -0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 -0.00000 0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 -0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 0.00000 2.14702 A84 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 -0.00000 0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23883 -0.00000 -0.00000 -0.00001 -0.00001 1.23882 D6 -0.86956 -0.00000 -0.00000 -0.00001 -0.00001 -0.86957 D7 -2.96656 -0.00000 -0.00000 -0.00001 -0.00001 -2.96657 D8 0.00358 -0.00000 -0.00001 0.00000 -0.00001 0.00356 D9 3.10748 -0.00000 -0.00001 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-3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.645730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973190 6.686259 2 9 0 -2.017046 10.803561 2.800272 3 9 0 2.367687 9.393051 -0.053798 4 8 0 1.083266 8.432199 4.456983 5 7 0 1.115171 11.191254 5.098501 6 7 0 2.098576 10.919098 5.979704 7 7 0 2.727750 12.578493 4.577365 8 7 0 -0.485000 7.382057 6.489159 9 7 0 3.758847 4.215558 11.981493 10 6 0 3.039446 11.775702 5.626263 11 6 0 1.508598 12.177250 4.271046 12 6 0 -0.112510 10.433349 5.107237 13 6 0 -0.056899 9.194240 4.173446 14 6 0 -1.349253 8.335514 4.372090 15 6 0 -1.353000 7.109451 3.452104 16 6 0 -1.469536 7.890079 5.802521 17 6 0 -2.182038 7.279752 8.045872 18 6 0 -0.861747 7.036271 7.768034 19 6 0 2.977919 4.697881 11.268858 20 6 0 0.125390 6.445012 8.681239 21 6 0 -0.112210 6.373161 10.060944 22 6 0 0.817163 5.799536 10.912017 23 6 0 2.015257 5.289622 10.393453 24 6 0 2.267999 5.364651 9.017976 25 6 0 1.329338 5.937594 8.174889 26 6 0 0.057232 9.651102 2.724520 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282523 9.740938 0.652594 29 6 0 0.310026 10.521396 0.047570 30 6 0 -0.809289 10.873666 0.794008 31 6 0 -0.914873 10.437473 2.104080 32 1 0 3.984010 11.826403 6.150779 33 1 0 0.881818 12.566881 3.480842 34 1 0 0.929525 8.011445 5.323502 35 1 0 -2.212377 8.964076 4.134458 36 1 0 -2.732095 7.071763 8.952302 37 1 0 -1.024511 6.785546 10.479748 38 1 0 0.627233 5.750565 11.978826 39 1 0 3.196418 4.971433 8.617812 40 1 0 1.520074 5.990562 7.108873 41 1 0 1.954792 8.699938 2.408055 42 1 0 0.430107 10.843379 -0.980658 43 1 0 -1.602559 11.481870 0.373426 44 1 0 -0.937599 11.088645 4.821846 45 1 0 -0.264814 10.108351 6.138169 46 1 0 -0.464710 6.500486 3.634446 47 1 0 -2.240780 6.497987 3.633342 48 1 0 -1.355304 7.415912 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641567 4.240281 4.787497 0.000000 5 N 5.431375 3.904221 5.598975 2.832834 0.000000 6 N 5.898010 5.201969 6.229317 3.087750 1.348211 7 N 7.617673 5.368569 5.632438 4.462126 2.190074 8 N 2.554129 5.259443 7.415674 2.773445 4.359411 9 N 9.344968 12.690844 13.175356 9.030894 10.150120 10 C 7.183276 5.873618 6.196078 4.046339 2.079170 11 C 6.594937 4.059601 5.214794 3.773710 1.345978 12 C 4.082279 3.014366 5.819784 2.420188 1.442809 13 C 4.030449 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714099 3.809500 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936183 4.251366 17 C 1.713962 6.321453 9.527366 4.987030 5.904103 18 C 2.541438 6.340808 8.784345 4.085921 5.319633 19 C 8.185959 11.573502 12.272716 7.996029 9.149154 20 C 3.980823 7.627106 9.487872 4.765583 6.028473 21 C 4.697831 8.716318 10.843322 6.088775 7.024694 22 C 6.071533 9.943511 11.643307 6.976331 7.934507 23 C 6.761466 10.213686 11.229755 6.781303 7.979720 24 C 6.292357 9.306083 9.926481 5.622819 7.116221 25 C 4.977432 7.985138 8.984968 4.484020 6.091878 26 C 5.256066 2.374137 3.622685 2.353699 3.021107 27 C 6.417412 3.623392 2.346040 2.642861 3.658160 28 C 7.585882 4.077848 1.340745 4.028136 4.679478 29 C 7.827604 3.615557 2.348916 4.940199 5.158380 30 C 6.911247 2.342795 3.606130 4.791650 4.725788 31 C 5.591027 1.354064 4.064782 3.681010 3.695378 32 H 7.961178 6.948724 6.857877 4.775340 3.121048 33 H 6.793472 3.460619 4.977418 4.253119 2.136264 34 H 4.123368 4.779632 5.735199 0.975462 3.193161 35 H 2.838205 2.280770 6.221134 3.353831 4.118529 36 H 2.449562 7.230842 10.606884 6.051087 6.828136 37 H 4.422073 8.723756 11.369331 6.589984 7.276422 38 H 6.770050 10.806056 12.691767 7.998578 8.785104 39 H 7.118072 9.748727 9.769050 5.809889 7.443340 40 H 4.919143 7.364796 7.974914 3.631104 5.590415 41 H 6.557862 4.511603 2.590678 2.242621 3.761664 42 H 8.861471 4.503951 2.591667 5.984008 6.127521 43 H 7.349193 2.553719 4.506499 5.761040 5.458648 44 H 4.156934 2.309380 6.129589 3.357637 2.073869 45 H 3.483370 3.833430 6.766253 2.730054 2.039104 46 H 4.209351 4.649951 5.476546 2.608508 5.161665 47 H 3.466499 4.391130 6.573764 3.933046 5.952802 48 H 4.608313 3.474441 4.879195 3.346271 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401536 0.000000 9 N 9.149613 11.217083 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902639 0.000000 11 C 2.202393 1.319529 5.646976 11.309428 2.083590 12 C 2.426119 3.598539 3.370288 10.045084 3.464986 13 C 3.299057 4.401203 2.971499 10.015627 4.285088 14 C 4.598571 5.887866 2.477497 10.048369 5.715638 15 C 5.728486 6.915862 3.170401 10.356450 6.767160 16 C 4.683778 6.410885 1.303407 8.889195 5.954835 17 C 5.986447 8.013315 2.305159 7.757094 7.302874 18 C 5.199806 7.333558 1.377326 6.859996 6.501438 19 C 8.212913 10.341310 6.483991 1.162038 9.051973 20 C 5.586519 7.825193 2.460862 5.391117 6.800063 21 C 6.496894 8.754493 3.730213 4.829994 7.667254 22 C 7.223548 9.472719 4.874595 3.508029 8.282047 23 C 7.153958 9.352120 5.086559 2.591445 8.114450 24 C 6.333379 8.483508 4.247805 3.510766 7.293862 25 C 5.497813 7.681098 2.867051 4.833028 6.595716 26 C 4.046124 4.374279 4.428892 11.355115 4.672006 27 C 4.424969 4.466744 5.189292 11.529600 4.794656 28 C 5.516531 5.054129 6.538651 12.845464 5.653709 29 C 6.208647 5.531372 7.209826 13.931133 6.335995 30 C 5.945518 5.452602 6.688142 13.797031 6.243165 31 C 4.932879 4.895897 5.361835 12.574544 5.461984 32 H 2.099364 2.149293 6.311796 9.590249 1.081614 33 H 3.231099 2.147082 6.148216 12.258995 3.143907 34 H 3.201832 4.964701 1.937981 8.169618 4.325859 35 H 5.080488 6.137184 3.321330 10.944400 6.141040 36 H 6.853737 8.903598 3.348550 7.711435 8.154769 37 H 6.862238 9.081619 4.070835 5.633879 8.060627 38 H 8.054070 10.286612 5.833976 3.487586 9.081636 39 H 6.598454 8.626251 4.888263 3.493139 7.434519 40 H 5.089220 7.160157 2.518060 5.648466 6.162343 41 H 4.207377 4.510715 4.934046 10.724504 4.581883 42 H 7.157944 6.259505 8.283498 14.934051 7.164446 43 H 6.741325 6.134106 7.447119 14.706841 7.016184 44 H 3.253881 3.964114 4.089447 10.979821 4.115340 45 H 2.503604 4.182481 2.757600 9.222759 3.736341 46 H 5.620926 6.929867 2.987802 9.629772 6.638851 47 H 6.624323 7.908857 3.466992 10.530747 7.727017 48 H 6.082191 6.931854 4.177764 11.319924 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440087 2.965327 2.519973 1.503001 2.479399 17 C 7.201083 4.781599 4.814266 3.912139 4.671082 18 C 6.654106 4.379650 4.269153 3.668531 4.344414 19 C 10.347427 8.967269 8.931530 8.917522 9.256034 20 C 7.363533 5.360682 5.283150 4.931260 5.474574 21 C 8.356877 6.405024 6.528719 6.143627 6.764499 22 C 9.233408 7.485451 7.595811 7.341334 7.878819 23 C 9.229301 7.676548 7.630751 7.540172 7.927121 24 C 8.337958 6.830256 6.598513 6.595057 6.865485 25 C 7.362434 5.630384 5.342185 5.233177 5.556337 26 C 3.298428 2.513576 1.523527 2.534455 2.996352 27 C 3.698459 3.578584 2.531648 3.620543 3.664089 28 C 4.368057 4.719046 3.806485 4.768241 4.659181 29 C 4.692140 5.078043 4.349579 5.121794 5.098812 30 C 4.377411 4.391278 3.848008 4.420006 4.640088 31 C 3.687245 3.108497 2.562035 3.122625 3.617299 32 H 3.127963 4.450961 5.212204 6.617683 7.616834 33 H 1.081243 2.861085 3.568697 4.865847 5.897354 34 H 4.335542 2.645416 1.922151 2.490589 3.086365 35 H 4.918211 2.741259 2.168082 1.093867 2.154942 36 H 8.121800 5.739948 5.873589 4.948500 5.670582 37 H 8.604365 6.557597 6.819642 6.309622 7.042769 38 H 10.074173 8.348319 8.558674 8.273505 8.858492 39 H 8.582943 7.287363 6.940357 7.071514 7.207833 40 H 6.806505 5.139089 4.622459 4.606714 4.783139 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524740 6.125767 5.433381 6.173121 6.063915 43 H 5.035304 5.072337 4.697070 5.094412 5.353371 44 H 2.733555 1.091619 2.187424 2.819835 4.228798 45 H 3.303253 1.091623 2.176917 2.727269 4.170432 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608998 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716789 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539504 4.941197 3.761912 2.452558 2.423085 25 C 4.156203 3.761355 2.484648 3.718515 1.401197 26 C 3.860869 6.241347 5.754901 10.299054 6.765069 27 C 4.871047 7.235787 6.555914 10.538425 7.375724 28 C 6.125460 8.527672 7.908388 11.874841 8.755640 29 C 6.573442 8.982844 8.551299 12.920847 9.549411 30 C 5.867105 8.209153 7.960237 12.736002 9.093680 31 C 4.524968 6.847028 6.606918 11.493037 7.764078 32 H 6.734768 7.891993 7.003016 8.833050 7.088832 33 H 5.726390 7.627611 7.211635 11.268007 8.068060 34 H 2.449426 4.198631 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826437 2.740048 2.728140 4.582629 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674064 3.406856 40 H 3.775247 4.030584 2.683481 4.593671 2.150349 41 H 4.889202 7.135494 6.279335 9.776353 6.912614 42 H 7.638203 10.049924 9.628217 13.939481 10.620298 43 H 6.511046 8.766984 8.659813 13.627682 9.867902 44 H 3.387552 5.143018 5.010739 9.886208 6.130921 45 H 2.546517 3.913573 3.528522 8.130958 4.476552 46 H 2.764270 4.797619 4.187033 8.566523 5.081477 47 H 2.690367 4.481633 4.391715 9.422118 5.575198 48 H 3.434141 5.704549 5.400858 10.235457 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037085 7.928981 6.716764 27 C 8.706947 9.616767 9.374746 8.153614 7.066767 28 C 10.089809 11.000317 10.734777 9.492242 8.429267 29 C 10.846834 11.857039 11.718215 10.530615 9.386350 30 C 10.325529 11.435307 11.459011 10.365934 9.133232 31 C 8.970762 10.103967 10.188215 9.146920 7.882900 32 H 7.861695 8.307913 8.037771 7.274596 6.769223 33 H 9.091094 10.051045 10.100860 9.189856 8.135220 34 H 5.119818 6.011378 5.855897 4.737738 3.548396 35 H 6.800498 8.070176 8.399376 7.541775 6.166719 36 H 2.929322 4.249268 5.271650 5.283889 4.287883 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261543 9.056705 8.683345 7.410350 6.424805 42 H 11.924510 12.923850 12.756462 11.548463 10.425900 43 H 11.052965 12.214985 12.322072 11.275186 10.009887 44 H 7.096845 8.254941 8.566845 7.787649 6.550972 45 H 5.418773 6.521211 6.821020 6.100092 4.907623 46 H 6.437417 7.422774 7.300726 6.143306 4.914374 47 H 6.772035 7.925779 8.079177 7.113917 5.803915 48 H 7.827758 8.929301 8.928946 7.816097 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636805 6.471262 7.242262 7.251097 33 H 3.123096 3.608476 4.018147 4.037117 3.598041 34 H 3.194382 3.608220 4.993309 5.875296 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295108 8.311707 9.598271 10.022411 9.203771 37 H 8.338173 9.148755 10.518066 11.160999 10.515350 38 H 10.058890 10.640908 12.026472 12.853651 12.385876 39 H 8.153814 8.194056 9.479234 10.610485 10.587443 40 H 5.895932 6.129915 7.470294 8.476714 8.315537 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730383 3.975653 4.912018 4.967097 4.035611 45 H 3.459160 4.487457 5.711461 6.131594 5.426068 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663566 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107724 4.159383 0.000000 34 H 4.433068 4.956628 4.914231 0.000000 35 H 2.824332 7.117140 4.793898 3.491831 0.000000 36 H 7.844007 8.692594 8.555324 5.240100 5.202170 37 H 9.137855 8.320786 9.275915 5.648713 6.813202 38 H 11.038832 9.063658 10.896913 7.035361 8.940031 39 H 9.445052 7.327834 9.457096 5.023241 8.080639 40 H 7.124039 6.406713 7.537769 2.760483 5.623177 41 H 3.368442 5.282091 4.153961 3.166232 4.518356 42 H 3.389593 8.028323 4.804112 6.929048 6.056312 43 H 2.135144 8.044020 4.123762 6.554277 4.566894 44 H 2.794779 5.150979 2.700695 3.634140 2.571255 45 H 4.099362 4.583052 3.797436 2.546988 3.019475 46 H 4.247886 7.381628 6.215938 2.660789 3.061638 47 H 4.429020 8.571903 6.826811 3.898466 2.516648 48 H 3.068106 7.874333 5.718263 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308864 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298454 4.957222 4.301648 0.000000 40 H 4.759008 4.297640 4.956935 2.475005 0.000000 41 H 8.212492 8.814384 10.102518 7.348773 5.443105 42 H 11.085499 12.244298 13.925654 11.587185 9.496230 43 H 9.711951 11.159181 13.134121 11.549279 9.234259 44 H 6.034586 7.108872 9.064556 8.301791 6.104187 45 H 4.819511 5.519735 7.341616 6.672082 4.591762 46 H 5.809215 6.874066 8.448870 6.369913 4.033736 47 H 5.372331 6.959546 8.856142 7.532492 5.145952 48 H 6.701108 8.107870 9.919508 8.081780 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460743 5.966559 4.515000 0.000000 45 H 4.563335 7.190333 6.075226 1.773788 0.000000 46 H 3.492222 6.400047 6.061612 4.762850 4.396053 47 H 4.894154 6.877867 5.989446 4.917821 4.818022 48 H 3.550421 5.136697 4.551164 4.417390 4.731645 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151609411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 2234. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000080 -0.000000955 -0.000000676 2 9 -0.000000069 -0.000000167 -0.000000114 3 9 0.000000885 0.000001380 0.000000561 4 8 0.000000276 0.000000386 0.000000189 5 7 -0.000000573 0.000000117 0.000001155 6 7 -0.000000700 0.000000338 0.000000267 7 7 -0.000000597 0.000000941 0.000001342 8 7 -0.000000029 -0.000000388 -0.000000564 9 7 -0.000000269 -0.000000189 0.000000027 10 6 -0.000000987 0.000000596 0.000001146 11 6 -0.000000703 0.000000258 0.000000599 12 6 -0.000000271 0.000000093 0.000000235 13 6 0.000000119 0.000000025 0.000000056 14 6 0.000000227 -0.000000221 -0.000000349 15 6 0.000000738 -0.000000115 -0.000000560 16 6 0.000000202 -0.000000636 -0.000000401 17 6 -0.000000315 -0.000000980 -0.000000652 18 6 -0.000000162 -0.000000581 -0.000000584 19 6 -0.000000668 0.000000024 -0.000000489 20 6 -0.000000155 -0.000000558 -0.000000274 21 6 -0.000000360 -0.000000942 -0.000000200 22 6 -0.000000141 -0.000000852 -0.000000461 23 6 -0.000000080 -0.000000459 0.000000023 24 6 0.000000051 -0.000000151 0.000000277 25 6 0.000000299 -0.000000212 -0.000000260 26 6 0.000000260 0.000000359 0.000000085 27 6 0.000000442 0.000000761 0.000000383 28 6 0.000000797 0.000000944 0.000000360 29 6 0.000000567 0.000000861 0.000000293 30 6 0.000000300 0.000000461 0.000000191 31 6 0.000000326 0.000000201 0.000000034 32 1 -0.000000961 0.000000799 0.000001237 33 1 -0.000000662 0.000000509 0.000000614 34 1 0.000000139 0.000000196 -0.000000034 35 1 0.000000157 -0.000000439 -0.000000448 36 1 -0.000000347 -0.000001283 -0.000000844 37 1 -0.000000600 -0.000001111 -0.000000570 38 1 -0.000000661 -0.000000921 -0.000000482 39 1 0.000000156 0.000000239 -0.000000001 40 1 0.000000276 0.000000029 -0.000000181 41 1 0.000000569 0.000000893 0.000000357 42 1 0.000000749 0.000001043 0.000000349 43 1 0.000000295 0.000000325 0.000000058 44 1 -0.000000512 -0.000000175 0.000000103 45 1 -0.000000590 -0.000000267 0.000000063 46 1 0.000000870 0.000000102 -0.000000490 47 1 0.000000898 -0.000000334 -0.000000848 48 1 0.000000896 0.000000054 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000075 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.23D-11 DEPred=-4.65D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.51223191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.224971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961941 7.973225 6.686272 2 9 0 -2.017052 10.803548 2.800261 3 9 0 2.367696 9.393052 -0.053795 4 8 0 1.083268 8.432208 4.456986 5 7 0 1.115163 11.191259 5.098503 6 7 0 2.098565 10.919099 5.979707 7 7 0 2.727741 12.578505 4.577382 8 7 0 -0.485001 7.382052 6.489157 9 7 0 3.758842 4.215531 11.981480 10 6 0 3.039434 11.775708 5.626276 11 6 0 1.508593 12.177259 4.271053 12 6 0 -0.112519 10.433355 5.107230 13 6 0 -0.056900 9.194242 4.173444 14 6 0 -1.349251 8.335512 4.372090 15 6 0 -1.352991 7.109445 3.452109 16 6 0 -1.469534 7.890083 5.802522 17 6 0 -2.182028 7.279786 8.045884 18 6 0 -0.861743 7.036282 7.768037 19 6 0 2.977916 4.697860 11.268847 20 6 0 0.125393 6.445014 8.681239 21 6 0 -0.112205 6.373161 10.060944 22 6 0 0.817167 5.799529 10.912014 23 6 0 2.015257 5.289609 10.393446 24 6 0 2.267996 5.364639 9.017969 25 6 0 1.329336 5.937590 8.174885 26 6 0 0.057232 9.651100 2.724517 27 6 0 1.174580 9.305669 1.964309 28 6 0 1.282528 9.740936 0.652594 29 6 0 0.310028 10.521385 0.047564 30 6 0 -0.809291 10.873652 0.793999 31 6 0 -0.914875 10.437464 2.104072 32 1 0 3.983996 11.826408 6.150797 33 1 0 0.881815 12.566893 3.480848 34 1 0 0.929526 8.011451 5.323504 35 1 0 -2.212378 8.964069 4.134453 36 1 0 -2.732081 7.071812 8.952320 37 1 0 -1.024503 6.785550 10.479752 38 1 0 0.627238 5.750555 11.978823 39 1 0 3.196411 4.971417 8.617802 40 1 0 1.520070 5.990559 7.108869 41 1 0 1.954798 8.699946 2.408061 42 1 0 0.430108 10.843365 -0.980665 43 1 0 -1.602564 11.481850 0.373413 44 1 0 -0.937604 11.088650 4.821828 45 1 0 -0.264834 10.108361 6.138162 46 1 0 -0.464699 6.500484 3.634455 47 1 0 -2.240769 6.497978 3.633348 48 1 0 -1.355295 7.415902 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899451 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641561 4.240280 4.787496 0.000000 5 N 5.431346 3.904229 5.598978 2.832830 0.000000 6 N 5.897976 5.201974 6.229317 3.087740 1.348211 7 N 7.617644 5.368584 5.632454 4.462126 2.190075 8 N 2.554129 5.259446 7.415673 2.773447 4.359415 9 N 9.344967 12.690851 13.175350 9.030895 10.150133 10 C 7.183242 5.873629 6.196086 4.046334 2.079170 11 C 6.594911 4.059616 5.214803 3.773710 1.345978 12 C 4.082256 3.014366 5.819783 2.420188 1.442809 13 C 4.030440 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001301 5.875588 2.435920 3.841394 15 C 3.714114 3.809499 5.599083 2.948701 5.046148 16 C 1.736434 4.219197 7.160984 2.936182 4.251360 17 C 1.713962 6.321446 9.527364 4.987025 5.904079 18 C 2.541438 6.340807 8.784343 4.085919 5.319625 19 C 8.185958 11.573508 12.272710 7.996030 9.149166 20 C 3.980823 7.627109 9.487869 4.765582 6.028473 21 C 4.697831 8.716324 10.843320 6.088775 7.024694 22 C 6.071533 9.943518 11.643304 6.976331 7.934512 23 C 6.761467 10.213692 11.229751 6.781304 7.979729 24 C 6.292358 9.306087 9.926477 5.622821 7.116231 25 C 4.977433 7.985140 8.984965 4.484021 6.091883 26 C 5.256060 2.374137 3.622685 2.353699 3.021111 27 C 6.417409 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028135 4.679483 29 C 7.827601 3.615557 2.348916 4.940199 5.158387 30 C 6.911241 2.342795 3.606130 4.791649 4.725796 31 C 5.591019 1.354064 4.064782 3.681009 3.695386 32 H 7.961142 6.948735 6.857886 4.775334 3.121048 33 H 6.793451 3.460638 4.977429 4.253122 2.136264 34 H 4.123361 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280768 6.221135 3.353832 4.118530 36 H 2.449562 7.230833 10.606883 6.051081 6.828106 37 H 4.422073 8.723763 11.369331 6.589984 7.276420 38 H 6.770049 10.806064 12.691764 7.998578 8.785109 39 H 7.118073 9.748730 9.769044 5.809891 7.443353 40 H 4.919144 7.364795 7.974910 3.631106 5.590421 41 H 6.557861 4.511602 2.590678 2.242620 3.761663 42 H 8.861468 4.503951 2.591667 5.984007 6.127529 43 H 7.349186 2.553719 4.506500 5.761039 5.458658 44 H 4.156917 2.309378 6.129580 3.357636 2.073868 45 H 3.483334 3.833424 6.766255 2.730059 2.039105 46 H 4.209366 4.649950 5.476550 2.608508 5.161663 47 H 3.466524 4.391129 6.573768 3.933046 5.952802 48 H 4.608326 3.474440 4.879199 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401540 0.000000 9 N 9.149624 11.217093 7.629067 0.000000 10 C 1.320578 1.357134 5.698282 9.902648 0.000000 11 C 2.202392 1.319530 5.646983 11.309440 2.083591 12 C 2.426119 3.598539 3.370298 10.045102 3.464986 13 C 3.299053 4.401207 2.971503 10.015631 4.285088 14 C 4.598564 5.887869 2.477496 10.048367 5.715636 15 C 5.728478 6.915868 3.170391 10.356435 6.767158 16 C 4.683766 6.410880 1.303407 8.889194 5.954825 17 C 5.986415 8.013287 2.305159 7.757094 7.302841 18 C 5.199790 7.333547 1.377326 6.859996 6.501422 19 C 8.212922 10.341318 6.483990 1.162038 9.051979 20 C 5.586513 7.825188 2.460863 5.391117 6.800054 21 C 6.496888 8.754487 3.730215 4.829992 7.667244 22 C 7.223548 9.472718 4.874596 3.508028 8.282042 23 C 7.153964 9.352125 5.086559 2.591445 8.114452 24 C 6.333385 8.483515 4.247803 3.510765 7.293867 25 C 5.497814 7.681101 2.867049 4.833027 6.595716 26 C 4.046124 4.374291 4.428894 11.355117 4.672012 27 C 4.424967 4.466757 5.189293 11.529598 4.794662 28 C 5.516532 5.054147 6.538651 12.845462 5.653719 29 C 6.208652 5.531395 7.209827 13.931133 6.336009 30 C 5.945524 5.452624 6.688143 13.797034 6.243180 31 C 4.932883 4.895914 5.361837 12.574548 5.461994 32 H 2.099364 2.149293 6.311792 9.590256 1.081614 33 H 3.231099 2.147083 6.148226 12.259008 3.143908 34 H 3.201824 4.964701 1.937982 8.169620 4.325854 35 H 5.080485 6.137190 3.321331 10.944401 6.141041 36 H 6.853698 8.903561 3.348550 7.711435 8.154728 37 H 6.862229 9.081609 4.070838 5.633877 8.060614 38 H 8.054070 10.286609 5.833978 3.487585 9.081630 39 H 6.598465 8.626264 4.888260 3.493138 7.434531 40 H 5.089221 7.160162 2.518056 5.648465 6.162345 41 H 4.207371 4.510722 4.934046 10.724500 4.581884 42 H 7.157951 6.259529 8.283498 14.934050 7.164462 43 H 6.741333 6.134130 7.447121 14.706844 7.016200 44 H 3.253883 3.964111 4.089463 10.979845 4.115340 45 H 2.503609 4.182481 2.757614 9.222786 3.736343 46 H 5.620915 6.929871 2.987791 9.629752 6.638847 47 H 6.624314 7.908862 3.466981 10.530727 7.727014 48 H 6.082186 6.931865 4.177756 11.319908 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789207 2.543793 1.564305 0.000000 15 C 5.877251 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965325 2.519972 1.503001 2.479400 17 C 7.201061 4.781585 4.814260 3.912140 4.671090 18 C 6.654099 4.379650 4.269152 3.668531 4.344412 19 C 10.347437 8.967285 8.931534 8.917519 9.256019 20 C 7.363533 5.360690 5.283152 4.931260 5.474567 21 C 8.356877 6.405034 6.528722 6.143628 6.764493 22 C 9.233411 7.485464 7.595815 7.341334 7.878810 23 C 9.229308 7.676563 7.630755 7.540170 7.927109 24 C 8.337967 6.830271 6.598516 6.595055 6.865471 25 C 7.362440 5.630396 5.342187 5.233174 5.556324 26 C 3.298439 2.513575 1.523527 2.534455 2.996353 27 C 3.698468 3.578582 2.531647 3.620544 3.664091 28 C 4.368069 4.719045 3.806485 4.768242 4.659183 29 C 4.692157 5.078043 4.349578 5.121794 5.098813 30 C 4.377429 4.391278 3.848007 4.420006 4.640088 31 C 3.687260 3.108496 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212203 6.617679 7.616829 33 H 1.081244 2.861084 3.568704 4.865856 5.897366 34 H 4.335543 2.645420 1.922152 2.490588 3.086360 35 H 4.918218 2.741259 2.168083 1.093866 2.154942 36 H 8.121771 5.739929 5.873581 4.948500 5.670593 37 H 8.604362 6.557605 6.819646 6.309626 7.042768 38 H 10.074176 8.348331 8.558678 8.273506 8.858484 39 H 8.582955 7.287379 6.940361 7.071510 7.207816 40 H 6.806511 5.139099 4.622460 4.606709 4.783125 41 H 3.970082 3.816284 2.721735 3.860954 3.815914 42 H 5.524757 6.125767 5.433380 6.173122 6.063917 43 H 5.035324 5.072337 4.697069 5.094411 5.353371 44 H 2.733551 1.091619 2.187424 2.819839 4.228801 45 H 3.303252 1.091623 2.176917 2.727264 4.170428 46 H 6.043584 4.214328 2.777254 2.166532 1.092312 47 H 6.835102 4.710517 3.511528 2.171882 1.093110 48 H 5.861849 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241343 5.754901 10.299056 6.765070 27 C 4.871048 7.235784 6.555913 10.538423 7.375723 28 C 6.125460 8.527669 7.908387 11.874839 8.755638 29 C 6.573442 8.982841 8.551298 12.920846 9.549410 30 C 5.867104 8.209148 7.960237 12.736004 9.093680 31 C 4.524967 6.847023 6.606917 11.493040 7.764079 32 H 6.734756 7.891957 7.002996 8.833053 7.088819 33 H 5.726392 7.627594 7.211632 11.268019 8.068063 34 H 2.449424 4.198625 3.183605 7.107946 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049922 9.628216 13.939480 10.620298 43 H 6.511045 8.766979 8.659812 13.627685 9.867903 44 H 3.387557 5.143012 5.010748 9.886231 6.130936 45 H 2.546510 3.913551 3.528522 8.130983 4.476565 46 H 2.764271 4.797627 4.187030 8.566504 5.081467 47 H 2.690368 4.481646 4.391713 9.422100 5.575189 48 H 3.434142 5.704556 5.400855 10.235442 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410546 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037211 9.080045 9.037087 7.928982 6.716764 27 C 8.706947 9.616767 9.374745 8.153613 7.066765 28 C 10.089809 11.000316 10.734775 9.492240 8.429265 29 C 10.846835 11.857040 11.718215 10.530614 9.386348 30 C 10.325533 11.435311 11.459014 10.365934 9.133232 31 C 8.970766 10.103972 10.188218 9.146922 7.882900 32 H 7.861680 8.307904 8.037770 7.274599 6.769219 33 H 9.091098 10.051051 10.100869 9.189867 8.135227 34 H 5.119818 6.011379 5.855899 4.737741 3.548398 35 H 6.800502 8.070179 8.399378 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261541 9.056702 8.683342 7.410347 6.424802 42 H 11.924511 12.923850 12.756461 11.548460 10.425897 43 H 11.052969 12.214990 12.322075 11.275187 10.009886 44 H 7.096863 8.254962 8.566866 7.787668 6.550987 45 H 5.418786 6.521229 6.821043 6.100116 4.907643 46 H 6.437408 7.422761 7.300709 6.143287 4.914358 47 H 6.772028 7.925768 8.079161 7.113899 5.803900 48 H 7.827753 8.929293 8.928934 7.816083 6.534911 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636810 6.471272 7.242277 7.251112 33 H 3.123111 3.608487 4.018162 4.037137 3.598064 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048804 4.095582 36 H 7.295102 8.311703 9.598268 10.022407 9.203766 37 H 8.338177 9.148756 10.518067 11.161003 10.515356 38 H 10.058893 10.640908 12.026471 12.853653 12.385880 39 H 8.153814 8.194054 9.479230 10.610483 10.587442 40 H 5.895931 6.129912 7.470291 8.476710 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730377 3.975645 4.912009 4.967089 4.035603 45 H 3.459159 4.487458 5.711461 6.131593 5.426065 46 H 3.320659 3.653175 4.737597 5.443678 5.226044 47 H 4.006115 4.725826 5.640504 5.962568 5.409025 48 H 2.663568 3.188120 3.927912 4.238670 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107745 4.159383 0.000000 34 H 4.433068 4.956622 4.914235 0.000000 35 H 2.824332 7.117139 4.793909 3.491831 0.000000 36 H 7.844000 8.692548 8.555300 5.240094 5.202169 37 H 9.137861 8.320767 9.275917 5.648713 6.813208 38 H 11.038837 9.063647 10.896919 7.035361 8.940035 39 H 9.445053 7.327844 9.457109 5.023244 8.080637 40 H 7.124037 6.406712 7.537776 2.760485 5.623174 41 H 3.368442 5.282091 4.153967 3.166231 4.518357 42 H 3.389593 8.028339 4.804132 6.929047 6.056312 43 H 2.135144 8.044037 4.123786 6.554276 4.566893 44 H 2.794773 5.150980 2.700688 3.634145 2.571260 45 H 4.099359 4.583055 3.797433 2.546997 3.019467 46 H 4.247886 7.381621 6.215948 2.660783 3.061639 47 H 4.429020 8.571897 6.826823 3.898461 2.516648 48 H 3.068107 7.874333 5.718279 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212489 8.814383 10.102515 7.348770 5.443103 42 H 11.085496 12.244301 13.925656 11.587181 9.496226 43 H 9.711945 11.159188 13.134127 11.549279 9.234256 44 H 6.034575 7.108891 9.064578 8.301810 6.104200 45 H 4.819484 5.519744 7.341634 6.672108 4.591781 46 H 5.809227 6.874062 8.448858 6.369892 4.033718 47 H 5.372349 6.959544 8.856132 7.532471 5.145934 48 H 6.701118 8.107869 9.919500 8.081763 5.695849 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460737 5.966550 4.514994 0.000000 45 H 4.563338 7.190331 6.075222 1.773787 0.000000 46 H 3.492226 6.400049 6.061611 4.762852 4.396051 47 H 4.894158 6.877869 5.989445 4.917824 4.818017 48 H 3.550424 5.136699 4.551164 4.417390 4.731641 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152749611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000023 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2612 2492. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000060 -0.000001065 -0.000000846 2 9 -0.000000006 -0.000000126 -0.000000136 3 9 0.000000870 0.000001375 0.000000580 4 8 0.000000096 0.000000372 0.000000173 5 7 -0.000000362 0.000000249 0.000000180 6 7 -0.000000855 0.000000343 0.000001149 7 7 -0.000000934 0.000000433 0.000000806 8 7 0.000000203 -0.000000416 -0.000000167 9 7 -0.000000185 -0.000000216 0.000000083 10 6 -0.000000833 0.000000747 0.000000965 11 6 -0.000000690 0.000000870 0.000001067 12 6 -0.000000527 -0.000000046 0.000000235 13 6 0.000000159 -0.000000027 -0.000000003 14 6 0.000000303 -0.000000269 -0.000000311 15 6 0.000000773 -0.000000063 -0.000000600 16 6 -0.000000120 -0.000000312 -0.000000571 17 6 -0.000000129 -0.000001045 -0.000000713 18 6 -0.000000101 -0.000000717 -0.000000349 19 6 -0.000000203 -0.000000304 -0.000000009 20 6 -0.000000106 -0.000000564 -0.000000468 21 6 -0.000000460 -0.000000810 -0.000000507 22 6 -0.000000561 -0.000000676 -0.000000272 23 6 -0.000000144 -0.000000371 -0.000000244 24 6 0.000000058 -0.000000062 -0.000000214 25 6 -0.000000022 -0.000000128 -0.000000154 26 6 0.000000252 0.000000377 0.000000178 27 6 0.000000606 0.000000741 0.000000181 28 6 0.000000634 0.000001012 0.000000321 29 6 0.000000615 0.000000850 0.000000366 30 6 0.000000439 0.000000456 0.000000059 31 6 0.000000125 0.000000217 0.000000004 32 1 -0.000000960 0.000000767 0.000001267 33 1 -0.000000514 0.000000377 0.000000877 34 1 0.000000162 0.000000150 0.000000003 35 1 0.000000193 -0.000000431 -0.000000435 36 1 -0.000000361 -0.000001308 -0.000000879 37 1 -0.000000591 -0.000001137 -0.000000543 38 1 -0.000000652 -0.000000956 -0.000000327 39 1 0.000000253 0.000000205 0.000000013 40 1 0.000000297 0.000000027 -0.000000157 41 1 0.000000577 0.000000857 0.000000359 42 1 0.000000722 0.000001029 0.000000424 43 1 0.000000325 0.000000319 0.000000075 44 1 -0.000000426 -0.000000257 0.000000210 45 1 -0.000000480 -0.000000232 0.000000168 46 1 0.000000883 0.000000073 -0.000000467 47 1 0.000000850 -0.000000371 -0.000000838 48 1 0.000000885 0.000000063 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000059 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.36D-12 DEPred=-1.22D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.40119608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.661554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973201 6.686263 2 9 0 -2.017047 10.803561 2.800268 3 9 0 2.367686 9.393048 -0.053799 4 8 0 1.083265 8.432202 4.456983 5 7 0 1.115170 11.191253 5.098503 6 7 0 2.098571 10.919096 5.979710 7 7 0 2.727755 12.578486 4.577370 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758849 4.215558 11.981489 10 6 0 3.039445 11.775696 5.626270 11 6 0 1.508602 12.177248 4.271049 12 6 0 -0.112513 10.433351 5.107235 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349254 8.335513 4.372090 15 6 0 -1.352999 7.109450 3.452105 16 6 0 -1.469537 7.890080 5.802521 17 6 0 -2.182036 7.279762 8.045876 18 6 0 -0.861747 7.036274 7.768034 19 6 0 2.977921 4.697881 11.268855 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112213 6.373152 10.060943 22 6 0 0.817161 5.799527 10.912015 23 6 0 2.015259 5.289622 10.393451 24 6 0 2.268003 5.364660 9.017975 25 6 0 1.329342 5.937604 8.174889 26 6 0 0.057230 9.651102 2.724519 27 6 0 1.174574 9.305666 1.964306 28 6 0 1.282522 9.740935 0.652592 29 6 0 0.310026 10.521393 0.047567 30 6 0 -0.809289 10.873664 0.794005 31 6 0 -0.914874 10.437472 2.104077 32 1 0 3.984007 11.826394 6.150789 33 1 0 0.881826 12.566880 3.480842 34 1 0 0.929523 8.011446 5.323501 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732092 7.071778 8.952307 37 1 0 -1.024517 6.785529 10.479747 38 1 0 0.627228 5.750548 11.978823 39 1 0 3.196426 4.971450 8.617811 40 1 0 1.520081 5.990579 7.108874 41 1 0 1.954790 8.699937 2.408055 42 1 0 0.430106 10.843375 -0.980661 43 1 0 -1.602559 11.481867 0.373423 44 1 0 -0.937599 11.088649 4.821840 45 1 0 -0.264821 10.108355 6.138167 46 1 0 -0.464708 6.500487 3.634447 47 1 0 -2.240778 6.497985 3.633344 48 1 0 -1.355305 7.415910 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904225 5.598979 2.832831 0.000000 6 N 5.897998 5.201972 6.229324 3.087748 1.348211 7 N 7.617665 5.368575 5.632441 4.462120 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690846 13.175352 9.030893 10.150116 10 C 7.183264 5.873623 6.196085 4.046335 2.079169 11 C 6.594930 4.059608 5.214797 3.773706 1.345978 12 C 4.082273 3.014366 5.819785 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714103 3.809502 5.599079 2.948701 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251364 17 C 1.713962 6.321453 9.527365 4.987029 5.904095 18 C 2.541438 6.340810 8.784344 4.085920 5.319629 19 C 8.185959 11.573504 12.272712 7.996028 9.149151 20 C 3.980823 7.627109 9.487871 4.765583 6.028470 21 C 4.697831 8.716324 10.843324 6.088778 7.024698 22 C 6.071532 9.943517 11.643307 6.976333 7.934510 23 C 6.761467 10.213688 11.229752 6.781303 7.979717 24 C 6.292358 9.306083 9.926476 5.622816 7.116212 25 C 4.977433 7.985137 8.984963 4.484016 6.091868 26 C 5.256064 2.374137 3.622685 2.353699 3.021110 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679482 29 C 7.827604 3.615557 2.348916 4.940199 5.158384 30 C 6.911247 2.342795 3.606130 4.791650 4.725792 31 C 5.591026 1.354064 4.064782 3.681010 3.695382 32 H 7.961165 6.948729 6.857885 4.775335 3.121048 33 H 6.793468 3.460627 4.977417 4.253115 2.136264 34 H 4.123365 4.779633 5.735198 0.975462 3.193159 35 H 2.838204 2.280772 6.221134 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051085 6.828126 37 H 4.422073 8.723765 11.369336 6.589989 7.276431 38 H 6.770049 10.806063 12.691769 7.998582 8.785110 39 H 7.118073 9.748724 9.769041 5.809883 7.443327 40 H 4.919144 7.364791 7.974906 3.631096 5.590399 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127525 43 H 7.349193 2.553719 4.506499 5.761040 5.458653 44 H 4.156932 2.309380 6.129587 3.357636 2.073868 45 H 3.483359 3.833428 6.766255 2.730056 2.039104 46 H 4.209356 4.649952 5.476543 2.608507 5.161663 47 H 3.466506 4.391133 6.573763 3.933045 5.952802 48 H 4.608316 3.474442 4.879194 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401534 0.000000 9 N 9.149607 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902628 0.000000 11 C 2.202393 1.319529 5.646977 11.309422 2.083590 12 C 2.426118 3.598539 3.370292 10.045086 3.464986 13 C 3.299057 4.401202 2.971500 10.015627 4.285087 14 C 4.598569 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170398 10.356447 6.767157 16 C 4.683773 6.410882 1.303407 8.889194 5.954829 17 C 5.986433 8.013305 2.305159 7.757095 7.302861 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212906 10.341300 6.483990 1.162038 9.051962 20 C 5.586512 7.825186 2.460862 5.391117 6.800054 21 C 6.496894 8.754494 3.730215 4.829993 7.667252 22 C 7.223547 9.472718 4.874596 3.508028 8.282044 23 C 7.153952 9.352111 5.086559 2.591445 8.114439 24 C 6.333366 8.483492 4.247803 3.510765 7.293844 25 C 5.497799 7.681082 2.867049 4.833027 6.595698 26 C 4.046128 4.374282 4.428893 11.355114 4.672009 27 C 4.424974 4.466746 5.189292 11.529598 4.794661 28 C 5.516537 5.054134 6.538651 12.845462 5.653716 29 C 6.208654 5.531380 7.209827 13.931132 6.336003 30 C 5.945524 5.452610 6.688143 13.797031 6.243173 31 C 4.932883 4.895903 5.361837 12.574544 5.461989 32 H 2.099364 2.149293 6.311789 9.590234 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201830 4.964696 1.937981 8.169618 4.325855 35 H 5.080487 6.137187 3.321330 10.944400 6.141040 36 H 6.853720 8.903585 3.348550 7.711436 8.154753 37 H 6.862244 9.081627 4.070838 5.633877 8.060632 38 H 8.054073 10.286616 5.833977 3.487585 9.081637 39 H 6.598436 8.626229 4.888260 3.493139 7.434496 40 H 5.089199 7.160134 2.518057 5.648465 6.162318 41 H 4.207382 4.510715 4.934045 10.724501 4.581886 42 H 7.157951 6.259513 8.283499 14.934049 7.164454 43 H 6.741330 6.134115 7.447121 14.706841 7.016192 44 H 3.253880 3.964114 4.089454 10.979826 4.115340 45 H 2.503604 4.182481 2.757605 9.222765 3.736340 46 H 5.620922 6.929863 2.987800 9.629768 6.638846 47 H 6.624320 7.908856 3.466988 10.530742 7.727014 48 H 6.082192 6.931856 4.177762 11.319921 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781596 4.814265 3.912139 4.671085 18 C 6.654103 4.379650 4.269153 3.668531 4.344414 19 C 10.347421 8.967271 8.931530 8.917520 9.256031 20 C 7.363530 5.360685 5.283151 4.931260 5.474573 21 C 8.356881 6.405032 6.528723 6.143629 6.764497 22 C 9.233410 7.485459 7.595814 7.341335 7.878817 23 C 9.229296 7.676551 7.630751 7.540171 7.927119 24 C 8.337947 6.830254 6.598510 6.595056 6.865483 25 C 7.362423 5.630381 5.342182 5.233175 5.556336 26 C 3.298432 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578585 2.531648 3.620542 3.664088 28 C 4.368061 4.719047 3.806486 4.768241 4.659180 29 C 4.692146 5.078044 4.349579 5.121794 5.098812 30 C 4.377418 4.391278 3.848008 4.420007 4.640089 31 C 3.687251 3.108497 2.562035 3.122627 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568697 4.865850 5.897356 34 H 4.335539 2.645418 1.922151 2.490588 3.086362 35 H 4.918215 2.741260 2.168082 1.093866 2.154942 36 H 8.121791 5.739943 5.873586 4.948500 5.670585 37 H 8.604375 6.557609 6.819649 6.309626 7.042768 38 H 10.074179 8.348328 8.558678 8.273506 8.858489 39 H 8.582927 7.287358 6.940352 7.071511 7.207831 40 H 6.806487 5.139080 4.622452 4.606711 4.783139 41 H 3.970079 3.816286 2.721735 3.860952 3.815909 42 H 5.524746 6.125768 5.433381 6.173122 6.063916 43 H 5.035312 5.072337 4.697070 5.094414 5.353373 44 H 2.733555 1.091619 2.187425 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170431 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867106 8.209153 7.960238 12.736001 9.093681 31 C 4.524969 6.847028 6.606919 11.493037 7.764079 32 H 6.734761 7.891978 7.003004 8.833035 7.088820 33 H 5.726391 7.627607 7.211634 11.268003 8.068059 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647674 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620299 43 H 6.511048 8.766984 8.659815 13.627682 9.867904 44 H 3.387556 5.143019 5.010744 9.886213 6.130926 45 H 2.546515 3.913566 3.528522 8.130963 4.476556 46 H 2.764271 4.797623 4.187034 8.566520 5.081476 47 H 2.690367 4.481636 4.391714 9.422114 5.575196 48 H 3.434142 5.704551 5.400858 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037085 7.928978 6.716761 27 C 8.706950 9.616769 9.374745 8.153610 7.066763 28 C 10.089812 11.000319 10.734776 9.492238 8.429263 29 C 10.846837 11.857041 11.718215 10.530612 9.386346 30 C 10.325534 11.435311 11.459012 10.365931 9.133230 31 C 8.970767 10.103972 10.188216 9.146918 7.882897 32 H 7.861690 8.307907 8.037757 7.274574 6.769201 33 H 9.091100 10.051048 10.100857 9.189847 8.135210 34 H 5.119822 6.011381 5.855897 4.737736 3.548392 35 H 6.800501 8.070178 8.399376 7.541774 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410345 6.424799 42 H 11.924513 12.923852 12.756461 11.548459 10.425896 43 H 11.052970 12.214990 12.322073 11.275184 10.009884 44 H 7.096856 8.254951 8.566850 7.787649 6.550971 45 H 5.418782 6.521220 6.821026 6.100093 4.907623 46 H 6.437415 7.422771 7.300723 6.143304 4.914373 47 H 6.772031 7.925774 8.079173 7.113915 5.803914 48 H 7.827757 8.929299 8.928944 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636810 6.471270 7.242271 7.251105 33 H 3.123098 3.608475 4.018148 4.037121 3.598047 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338180 9.148761 10.518071 11.161006 10.515359 38 H 10.058895 10.640912 12.026475 12.853655 12.385881 39 H 8.153808 8.194049 9.479226 10.610479 10.587437 40 H 5.895925 6.129907 7.470287 8.476707 8.315531 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730382 3.975651 4.912015 4.967094 4.035609 45 H 3.459161 4.487458 5.711462 6.131595 5.426067 46 H 3.320657 3.653169 4.737592 5.443676 5.226043 47 H 4.006114 4.725822 5.640501 5.962567 5.409027 48 H 2.663567 3.188116 3.927909 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107730 4.159383 0.000000 34 H 4.433068 4.956623 4.914229 0.000000 35 H 2.824333 7.117139 4.793904 3.491830 0.000000 36 H 7.844005 8.692575 8.555318 5.240098 5.202169 37 H 9.137863 8.320788 9.275927 5.648718 6.813206 38 H 11.038837 9.063656 10.896921 7.035364 8.940033 39 H 9.445047 7.327807 9.457081 5.023236 8.080636 40 H 7.124033 6.406684 7.537753 2.760474 5.623174 41 H 3.368442 5.282094 4.153958 3.166231 4.518355 42 H 3.389593 8.028332 4.804115 6.929048 6.056313 43 H 2.135144 8.044028 4.123770 6.554277 4.566896 44 H 2.794778 5.150979 2.700694 3.634142 2.571259 45 H 4.099361 4.583052 3.797436 2.546992 3.019472 46 H 4.247886 7.381621 6.215937 2.660786 3.061638 47 H 4.429022 8.571898 6.826815 3.898462 2.516649 48 H 3.068107 7.874333 5.718266 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301648 0.000000 40 H 4.759013 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814389 10.102521 7.348765 5.443096 42 H 11.085499 12.244304 13.925659 11.587178 9.496223 43 H 9.711951 11.159190 13.134127 11.549274 9.234254 44 H 6.034584 7.108889 9.064569 8.301788 6.104182 45 H 4.819502 5.519749 7.341628 6.672081 4.591757 46 H 5.809220 6.874065 8.448866 6.369911 4.033737 47 H 5.372337 6.959541 8.856136 7.532490 5.145953 48 H 6.701111 8.107870 9.919505 8.081778 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966556 4.514998 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492219 6.400046 6.061612 4.762852 4.396053 47 H 4.894152 6.877869 5.989449 4.917824 4.818020 48 H 3.550419 5.136698 4.551165 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152950058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000011 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000138 -0.000000963 -0.000000705 2 9 0.000000002 -0.000000210 -0.000000096 3 9 0.000000959 0.000001350 0.000000510 4 8 0.000000325 0.000000327 0.000000109 5 7 -0.000000928 0.000000515 0.000000955 6 7 -0.000000500 0.000000241 0.000000296 7 7 -0.000000833 0.000001107 0.000001519 8 7 -0.000000008 -0.000000310 -0.000000505 9 7 -0.000000363 -0.000000142 -0.000000070 10 6 -0.000000692 0.000000570 0.000001144 11 6 -0.000000557 -0.000000150 0.000000427 12 6 -0.000000393 -0.000000073 0.000000191 13 6 0.000000057 0.000000257 0.000000032 14 6 0.000000266 -0.000000213 -0.000000408 15 6 0.000000763 -0.000000123 -0.000000553 16 6 0.000000222 -0.000000614 -0.000000409 17 6 -0.000000276 -0.000000992 -0.000000721 18 6 -0.000000131 -0.000000647 -0.000000495 19 6 -0.000000015 -0.000000363 0.000000124 20 6 -0.000000155 -0.000000548 -0.000000332 21 6 -0.000000391 -0.000000821 -0.000000412 22 6 -0.000000436 -0.000000750 -0.000000345 23 6 -0.000000337 -0.000000314 -0.000000167 24 6 0.000000058 -0.000000075 -0.000000145 25 6 0.000000113 -0.000000202 -0.000000260 26 6 0.000000278 0.000000337 0.000000093 27 6 0.000000442 0.000000779 0.000000378 28 6 0.000000666 0.000000990 0.000000468 29 6 0.000000629 0.000000825 0.000000237 30 6 0.000000326 0.000000449 0.000000181 31 6 0.000000260 0.000000213 0.000000152 32 1 -0.000000942 0.000000826 0.000001272 33 1 -0.000000635 0.000000484 0.000000680 34 1 0.000000159 0.000000173 0.000000075 35 1 0.000000124 -0.000000405 -0.000000462 36 1 -0.000000343 -0.000001312 -0.000000831 37 1 -0.000000594 -0.000001118 -0.000000555 38 1 -0.000000625 -0.000000959 -0.000000379 39 1 0.000000254 0.000000191 0.000000029 40 1 0.000000282 0.000000039 -0.000000161 41 1 0.000000581 0.000000902 0.000000348 42 1 0.000000743 0.000001044 0.000000359 43 1 0.000000282 0.000000328 0.000000072 44 1 -0.000000548 -0.000000193 0.000000090 45 1 -0.000000568 -0.000000272 0.000000094 46 1 0.000000853 0.000000100 -0.000000494 47 1 0.000000868 -0.000000343 -0.000000838 48 1 0.000000900 0.000000063 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000060 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.86D-11 DEPred=-9.66D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.28565472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 -0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 -0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00001 0.00001 3.10748 D10 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58241 0.00000 0.00000 0.00001 0.00001 -1.58240 D15 2.55479 0.00000 0.00000 0.00001 0.00001 2.55480 D16 0.51289 0.00000 0.00000 0.00001 0.00001 0.51290 D17 1.51314 -0.00000 0.00000 0.00000 0.00000 1.51314 D18 -0.63285 -0.00000 0.00000 0.00001 0.00001 -0.63284 D19 -2.67475 -0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13583 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 3.13934 -0.00000 0.00000 -0.00000 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1.33947 -0.00000 0.00000 -0.00001 -0.00001 1.33946 D67 0.29889 -0.00000 0.00000 -0.00001 -0.00001 0.29887 D68 -2.86900 -0.00000 0.00000 -0.00001 -0.00001 -2.86901 D69 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D71 3.10265 -0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D73 2.87360 -0.00000 0.00000 0.00000 0.00000 2.87360 D74 -0.27037 -0.00000 0.00000 0.00000 0.00000 -0.27037 D75 -0.28527 -0.00000 0.00000 0.00000 0.00000 -0.28527 D76 2.85395 -0.00000 0.00000 -0.00000 -0.00000 2.85394 D77 3.12792 -0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 -0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 0.00000 0.00000 0.00000 0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 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0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.116838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961942 7.973221 6.686270 2 9 0 -2.017051 10.803550 2.800263 3 9 0 2.367693 9.393051 -0.053796 4 8 0 1.083269 8.432208 4.456986 5 7 0 1.115164 11.191260 5.098502 6 7 0 2.098567 10.919101 5.979706 7 7 0 2.727743 12.578504 4.577379 8 7 0 -0.485000 7.382054 6.489158 9 7 0 3.758842 4.215531 11.981482 10 6 0 3.039436 11.775710 5.626274 11 6 0 1.508596 12.177256 4.271048 12 6 0 -0.112517 10.433355 5.107231 13 6 0 -0.056900 9.194243 4.173445 14 6 0 -1.349251 8.335513 4.372091 15 6 0 -1.352992 7.109446 3.452109 16 6 0 -1.469534 7.890084 5.802523 17 6 0 -2.182030 7.279781 8.045882 18 6 0 -0.861744 7.036281 7.768037 19 6 0 2.977916 4.697861 11.268849 20 6 0 0.125392 6.445014 8.681239 21 6 0 -0.112207 6.373158 10.060944 22 6 0 0.817164 5.799526 10.912015 23 6 0 2.015256 5.289609 10.393447 24 6 0 2.267997 5.364643 9.017970 25 6 0 1.329337 5.937593 8.174887 26 6 0 0.057232 9.651101 2.724518 27 6 0 1.174579 9.305669 1.964308 28 6 0 1.282526 9.740935 0.652593 29 6 0 0.310026 10.521386 0.047565 30 6 0 -0.809291 10.873653 0.794000 31 6 0 -0.914875 10.437465 2.104074 32 1 0 3.983997 11.826412 6.150796 33 1 0 0.881819 12.566888 3.480842 34 1 0 0.929527 8.011452 5.323504 35 1 0 -2.212377 8.964071 4.134455 36 1 0 -2.732083 7.071804 8.952317 37 1 0 -1.024506 6.785544 10.479751 38 1 0 0.627235 5.750551 11.978824 39 1 0 3.196414 4.971423 8.617805 40 1 0 1.520073 5.990564 7.108871 41 1 0 1.954797 8.699945 2.408059 42 1 0 0.430106 10.843365 -0.980664 43 1 0 -1.602564 11.481852 0.373415 44 1 0 -0.937603 11.088651 4.821829 45 1 0 -0.264831 10.108362 6.138163 46 1 0 -0.464700 6.500485 3.634455 47 1 0 -2.240770 6.497980 3.633348 48 1 0 -1.355296 7.415903 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899452 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240280 4.787497 0.000000 5 N 5.431352 3.904227 5.598978 2.832830 0.000000 6 N 5.897982 5.201972 6.229319 3.087741 1.348211 7 N 7.617649 5.368582 5.632453 4.462125 2.190075 8 N 2.554128 5.259445 7.415673 2.773448 4.359415 9 N 9.344968 12.690851 13.175352 9.030896 10.150135 10 C 7.183248 5.873627 6.196088 4.046336 2.079170 11 C 6.594916 4.059613 5.214799 3.773707 1.345978 12 C 4.082260 3.014364 5.819783 2.420188 1.442809 13 C 4.030441 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001301 5.875588 2.435920 3.841394 15 C 3.714111 3.809499 5.599082 2.948702 5.046148 16 C 1.736434 4.219197 7.160984 2.936182 4.251361 17 C 1.713962 6.321447 9.527364 4.987027 5.904084 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573508 12.272713 7.996031 9.149167 20 C 3.980823 7.627108 9.487870 4.765583 6.028475 21 C 4.697831 8.716324 10.843322 6.088776 7.024698 22 C 6.071533 9.943518 11.643306 6.976333 7.934515 23 C 6.761467 10.213691 11.229752 6.781305 7.979730 24 C 6.292358 9.306086 9.926478 5.622821 7.116230 25 C 4.977433 7.985138 8.984965 4.484020 6.091883 26 C 5.256060 2.374137 3.622685 2.353699 3.021111 27 C 6.417409 3.623392 2.346040 2.642861 3.658162 28 C 7.585880 4.077848 1.340745 4.028136 4.679482 29 C 7.827601 3.615557 2.348916 4.940199 5.158386 30 C 6.911241 2.342795 3.606130 4.791649 4.725795 31 C 5.591020 1.354064 4.064782 3.681009 3.695384 32 H 7.961148 6.948733 6.857890 4.775336 3.121048 33 H 6.793456 3.460635 4.977422 4.253118 2.136264 34 H 4.123363 4.779631 5.735198 0.975462 3.193159 35 H 2.838203 2.280768 6.221134 3.353831 4.118530 36 H 2.449562 7.230834 10.606883 6.051083 6.828112 37 H 4.422073 8.723764 11.369333 6.589986 7.276426 38 H 6.770050 10.806064 12.691766 7.998580 8.785114 39 H 7.118073 9.748729 9.769044 5.809890 7.443350 40 H 4.919143 7.364793 7.974909 3.631104 5.590418 41 H 6.557861 4.511602 2.590678 2.242621 3.761664 42 H 8.861467 4.503951 2.591667 5.984007 6.127528 43 H 7.349186 2.553719 4.506500 5.761039 5.458656 44 H 4.156921 2.309377 6.129581 3.357636 2.073868 45 H 3.483340 3.833423 6.766255 2.730058 2.039105 46 H 4.209363 4.649950 5.476548 2.608508 5.161663 47 H 3.466519 4.391129 6.573766 3.933046 5.952801 48 H 4.608323 3.474440 4.879197 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409655 6.401540 0.000000 9 N 9.149627 11.217095 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902651 0.000000 11 C 2.202392 1.319530 5.646981 11.309441 2.083591 12 C 2.426119 3.598539 3.370298 10.045102 3.464986 13 C 3.299053 4.401207 2.971502 10.015632 4.285088 14 C 4.598565 5.887869 2.477496 10.048367 5.715637 15 C 5.728479 6.915868 3.170393 10.356436 6.767159 16 C 4.683768 6.410881 1.303407 8.889194 5.954827 17 C 5.986422 8.013293 2.305159 7.757095 7.302848 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212924 10.341320 6.483990 1.162038 9.051982 20 C 5.586516 7.825191 2.460863 5.391117 6.800058 21 C 6.496894 8.754492 3.730215 4.829993 7.667250 22 C 7.223553 9.472723 4.874596 3.508029 8.282048 23 C 7.153966 9.352127 5.086559 2.591445 8.114455 24 C 6.333385 8.483515 4.247803 3.510765 7.293868 25 C 5.497814 7.681101 2.867049 4.833027 6.595717 26 C 4.046125 4.374290 4.428894 11.355118 4.672012 27 C 4.424968 4.466756 5.189293 11.529600 4.794663 28 C 5.516533 5.054146 6.538651 12.845464 5.653720 29 C 6.208652 5.531393 7.209826 13.931134 6.336009 30 C 5.945524 5.452622 6.688143 13.797035 6.243179 31 C 4.932883 4.895912 5.361836 12.574548 5.461994 32 H 2.099364 2.149293 6.311793 9.590260 1.081614 33 H 3.231098 2.147082 6.148224 12.259008 3.143908 34 H 3.201825 4.964701 1.937982 8.169621 4.325856 35 H 5.080485 6.137189 3.321331 10.944401 6.141041 36 H 6.853706 8.903568 3.348550 7.711436 8.154736 37 H 6.862236 9.081617 4.070838 5.633878 8.060622 38 H 8.054076 10.286616 5.833978 3.487586 9.081637 39 H 6.598463 8.626261 4.888260 3.493139 7.434529 40 H 5.089219 7.160159 2.518056 5.648466 6.162343 41 H 4.207373 4.510722 4.934046 10.724502 4.581886 42 H 7.157950 6.259527 8.283498 14.934051 7.164461 43 H 6.741332 6.134127 7.447120 14.706845 7.016199 44 H 3.253883 3.964111 4.089461 10.979845 4.115340 45 H 2.503608 4.182481 2.757613 9.222786 3.736343 46 H 5.620917 6.929871 2.987792 9.629754 6.638848 47 H 6.624315 7.908862 3.466982 10.530729 7.727015 48 H 6.082187 6.931864 4.177757 11.319910 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543793 1.564305 0.000000 15 C 5.877248 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965325 2.519972 1.503001 2.479399 17 C 7.201066 4.781588 4.814262 3.912139 4.671088 18 C 6.654102 4.379652 4.269153 3.668531 4.344411 19 C 10.347438 8.967286 8.931535 8.917520 9.256021 20 C 7.363535 5.360691 5.283153 4.931260 5.474568 21 C 8.356881 6.405036 6.528724 6.143628 6.764493 22 C 9.233415 7.485466 7.595816 7.341334 7.878811 23 C 9.229310 7.676564 7.630755 7.540170 7.927110 24 C 8.337965 6.830269 6.598516 6.595055 6.865472 25 C 7.362438 5.630394 5.342187 5.233174 5.556326 26 C 3.298435 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578583 2.531647 3.620543 3.664090 28 C 4.368065 4.719045 3.806485 4.768241 4.659182 29 C 4.692152 5.078042 4.349578 5.121793 5.098812 30 C 4.377424 4.391277 3.848007 4.420005 4.640087 31 C 3.687257 3.108496 2.562034 3.122625 3.617299 32 H 3.127964 4.450962 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568701 4.865853 5.897362 34 H 4.335541 2.645420 1.922152 2.490588 3.086361 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121778 5.739934 5.873582 4.948500 5.670590 37 H 8.604369 6.557608 6.819647 6.309626 7.042767 38 H 10.074182 8.348334 8.558679 8.273506 8.858485 39 H 8.582951 7.287377 6.940359 7.071510 7.207818 40 H 6.806507 5.139096 4.622459 4.606709 4.783127 41 H 3.970078 3.816285 2.721735 3.860954 3.815914 42 H 5.524753 6.125766 5.433380 6.173121 6.063916 43 H 5.035320 5.072336 4.697069 5.094411 5.353370 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171882 1.093110 48 H 5.861846 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241343 5.754901 10.299057 6.765070 27 C 4.871047 7.235785 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908387 11.874840 8.755639 29 C 6.573441 8.982841 8.551298 12.920848 9.549411 30 C 5.867104 8.209149 7.960237 12.736005 9.093680 31 C 4.524966 6.847024 6.606917 11.493041 7.764079 32 H 6.734758 7.891964 7.003001 8.833057 7.088823 33 H 5.726391 7.627599 7.211634 11.268019 8.068064 34 H 2.449424 4.198627 3.183606 7.107947 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776351 6.912614 42 H 7.638202 10.049922 9.628216 13.939481 10.620298 43 H 6.511045 8.766979 8.659812 13.627685 9.867903 44 H 3.387557 5.143015 5.010748 9.886230 6.130936 45 H 2.546512 3.913556 3.528524 8.130982 4.476565 46 H 2.764271 4.797626 4.187030 8.566507 5.081468 47 H 2.690367 4.481642 4.391712 9.422101 5.575189 48 H 3.434141 5.704554 5.400855 10.235444 6.522952 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080046 9.037087 7.928982 6.716764 27 C 8.706949 9.616768 9.374746 8.153613 7.066765 28 C 10.089811 11.000318 10.734777 9.492240 8.429265 29 C 10.846836 11.857041 11.718216 10.530614 9.386348 30 C 10.325533 11.435311 11.459014 10.365934 9.133231 31 C 8.970767 10.103972 10.188219 9.146921 7.882900 32 H 7.861687 8.307911 8.037774 7.274600 6.769221 33 H 9.091102 10.051054 10.100870 9.189865 8.135225 34 H 5.119820 6.011380 5.855899 4.737740 3.548397 35 H 6.800502 8.070179 8.399378 7.541775 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410348 6.424802 42 H 11.924512 12.923852 12.756462 11.548461 10.425897 43 H 11.052970 12.214990 12.322075 11.275186 10.009886 44 H 7.096864 8.254963 8.566866 7.787666 6.550986 45 H 5.418788 6.521230 6.821043 6.100113 4.907641 46 H 6.437408 7.422762 7.300711 6.143290 4.914360 47 H 6.772027 7.925767 8.079162 7.113901 5.803901 48 H 7.827753 8.929293 8.928935 7.816085 6.534913 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636813 6.471275 7.242278 7.251112 33 H 3.123105 3.608481 4.018155 4.037130 3.598057 34 H 3.194382 3.608219 4.993309 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048803 4.095581 36 H 7.295103 8.311704 9.598268 10.022407 9.203766 37 H 8.338178 9.148758 10.518069 11.161004 10.515357 38 H 10.058895 10.640910 12.026474 12.853654 12.385881 39 H 8.153813 8.194054 9.479230 10.610482 10.587441 40 H 5.895929 6.129911 7.470290 8.476710 8.315533 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975646 4.912010 4.967089 4.035603 45 H 3.459159 4.487458 5.711461 6.131593 5.426065 46 H 3.320659 3.653174 4.737596 5.443677 5.226043 47 H 4.006115 4.725825 5.640503 5.962567 5.409024 48 H 2.663567 3.188119 3.927911 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956624 4.914232 0.000000 35 H 2.824331 7.117140 4.793907 3.491831 0.000000 36 H 7.844001 8.692557 8.555306 5.240096 5.202169 37 H 9.137862 8.320775 9.275923 5.648715 6.813208 38 H 11.038838 9.063655 10.896924 7.035363 8.940035 39 H 9.445051 7.327843 9.457104 5.023243 8.080637 40 H 7.124036 6.406711 7.537771 2.760483 5.623173 41 H 3.368442 5.282095 4.153961 3.166231 4.518357 42 H 3.389593 8.028340 4.804124 6.929047 6.056311 43 H 2.135144 8.044036 4.123780 6.554276 4.566892 44 H 2.794773 5.150979 2.700690 3.634144 2.571259 45 H 4.099358 4.583055 3.797434 2.546997 3.019468 46 H 4.247885 7.381624 6.215943 2.660784 3.061639 47 H 4.429020 8.571899 6.826819 3.898462 2.516648 48 H 3.068107 7.874335 5.718273 3.755436 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814385 10.102518 7.348770 5.443102 42 H 11.085496 12.244302 13.925658 11.587181 9.496225 43 H 9.711945 11.159188 13.134128 11.549278 9.234255 44 H 6.034579 7.108893 9.064579 8.301807 6.104197 45 H 4.819490 5.519748 7.341636 6.672105 4.591777 46 H 5.809224 6.874061 8.448858 6.369895 4.033721 47 H 5.372344 6.959542 8.856131 7.532473 5.145937 48 H 6.701115 8.107869 9.919501 8.081765 5.695851 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966551 4.514993 0.000000 45 H 4.563339 7.190331 6.075221 1.773787 0.000000 46 H 3.492225 6.400048 6.061611 4.762852 4.396052 47 H 4.894157 6.877868 5.989445 4.917824 4.818017 48 H 3.550423 5.136698 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152094809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000001035 -0.000000798 2 9 -0.000000068 -0.000000104 -0.000000149 3 9 0.000000841 0.000001390 0.000000598 4 8 0.000000128 0.000000369 0.000000146 5 7 -0.000000125 -0.000000188 0.000000089 6 7 -0.000000969 0.000000593 0.000001327 7 7 -0.000000713 0.000000219 0.000000598 8 7 0.000000139 -0.000000431 -0.000000204 9 7 -0.000000171 -0.000000203 0.000000094 10 6 -0.000001022 0.000000703 0.000000950 11 6 -0.000000860 0.000001318 0.000001395 12 6 -0.000000341 -0.000000082 0.000000192 13 6 0.000000125 -0.000000056 0.000000041 14 6 0.000000258 -0.000000290 -0.000000340 15 6 0.000000748 -0.000000086 -0.000000575 16 6 -0.000000017 -0.000000404 -0.000000492 17 6 -0.000000143 -0.000001058 -0.000000695 18 6 -0.000000072 -0.000000666 -0.000000464 19 6 -0.000000410 -0.000000213 -0.000000202 20 6 -0.000000130 -0.000000566 -0.000000396 21 6 -0.000000413 -0.000000842 -0.000000484 22 6 -0.000000482 -0.000000711 -0.000000308 23 6 -0.000000100 -0.000000384 -0.000000196 24 6 0.000000051 -0.000000079 -0.000000113 25 6 0.000000043 -0.000000157 -0.000000142 26 6 0.000000290 0.000000382 0.000000151 27 6 0.000000601 0.000000730 0.000000204 28 6 0.000000698 0.000000990 0.000000283 29 6 0.000000573 0.000000863 0.000000394 30 6 0.000000413 0.000000452 0.000000090 31 6 0.000000168 0.000000245 -0.000000098 32 1 -0.000000969 0.000000744 0.000001240 33 1 -0.000000573 0.000000431 0.000000796 34 1 0.000000137 0.000000157 0.000000023 35 1 0.000000195 -0.000000442 -0.000000433 36 1 -0.000000359 -0.000001295 -0.000000866 37 1 -0.000000582 -0.000001136 -0.000000539 38 1 -0.000000650 -0.000000955 -0.000000359 39 1 0.000000228 0.000000223 0.000000026 40 1 0.000000303 0.000000028 -0.000000140 41 1 0.000000575 0.000000857 0.000000372 42 1 0.000000731 0.000001028 0.000000411 43 1 0.000000327 0.000000314 0.000000075 44 1 -0.000000453 -0.000000225 0.000000198 45 1 -0.000000485 -0.000000229 0.000000157 46 1 0.000000886 0.000000083 -0.000000467 47 1 0.000000876 -0.000000348 -0.000000846 48 1 0.000000888 0.000000067 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000074 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=-1.12D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.32758752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -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 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.918619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973206 6.686265 2 9 0 -2.017048 10.803559 2.800266 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115169 11.191254 5.098503 6 7 0 2.098568 10.919098 5.979712 7 7 0 2.727756 12.578484 4.577369 8 7 0 -0.485002 7.382055 6.489158 9 7 0 3.758849 4.215555 11.981488 10 6 0 3.039444 11.775696 5.626271 11 6 0 1.508602 12.177250 4.271050 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.352999 7.109449 3.452106 16 6 0 -1.469537 7.890081 5.802522 17 6 0 -2.182035 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977921 4.697878 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112214 6.373148 10.060942 22 6 0 0.817159 5.799523 10.912014 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268005 5.364662 9.017975 25 6 0 1.329343 5.937607 8.174889 26 6 0 0.057230 9.651102 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310026 10.521391 0.047566 30 6 0 -0.809290 10.873662 0.794003 31 6 0 -0.914874 10.437471 2.104076 32 1 0 3.984007 11.826393 6.150789 33 1 0 0.881826 12.566881 3.480843 34 1 0 0.929522 8.011446 5.323502 35 1 0 -2.212379 8.964074 4.134457 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024519 6.785523 10.479747 38 1 0 0.627226 5.750541 11.978822 39 1 0 3.196428 4.971454 8.617811 40 1 0 1.520083 5.990585 7.108875 41 1 0 1.954791 8.699938 2.408056 42 1 0 0.430107 10.843373 -0.980662 43 1 0 -1.602560 11.481865 0.373420 44 1 0 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6.321453 9.527365 4.987028 5.904092 18 C 2.541439 6.340810 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149153 20 C 3.980823 7.627110 9.487870 4.765582 6.028471 21 C 4.697831 8.716327 10.843324 6.088779 7.024700 22 C 6.071532 9.943519 11.643307 6.976334 7.934513 23 C 6.761467 10.213690 11.229751 6.781302 7.979718 24 C 6.292358 9.306083 9.926474 5.622815 7.116211 25 C 4.977433 7.985136 8.984961 4.484014 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342794 3.606129 4.791650 4.725794 31 C 5.591026 1.354064 4.064782 3.681010 3.695384 32 H 7.961160 6.948731 6.857883 4.775333 3.121047 33 H 6.793466 3.460630 4.977419 4.253116 2.136264 34 H 4.123363 4.779633 5.735198 0.975462 3.193160 35 H 2.838203 2.280773 6.221134 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051084 6.828122 37 H 4.422072 8.723769 11.369337 6.589991 7.276436 38 H 6.770049 10.806066 12.691770 7.998583 8.785115 39 H 7.118073 9.748723 9.769038 5.809881 7.443324 40 H 4.919145 7.364790 7.974903 3.631093 5.590395 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503950 2.591667 5.984008 6.127526 43 H 7.349193 2.553719 4.506499 5.761040 5.458655 44 H 4.156930 2.309381 6.129586 3.357636 2.073868 45 H 3.483355 3.833429 6.766255 2.730056 2.039104 46 H 4.209358 4.649952 5.476544 2.608507 5.161663 47 H 3.466509 4.391133 6.573764 3.933045 5.952802 48 H 4.608318 3.474442 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401533 0.000000 9 N 9.149608 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902629 0.000000 11 C 2.202393 1.319529 5.646978 11.309423 2.083590 12 C 2.426118 3.598539 3.370293 10.045089 3.464985 13 C 3.299058 4.401201 2.971501 10.015627 4.285086 14 C 4.598569 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915860 3.170397 10.356445 6.767156 16 C 4.683771 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013302 2.305159 7.757095 7.302857 18 C 5.199796 7.333550 1.377326 6.859996 6.501426 19 C 8.212908 10.341301 6.483990 1.162038 9.051963 20 C 5.586511 7.825185 2.460862 5.391117 6.800052 21 C 6.496896 8.754496 3.730215 4.829993 7.667254 22 C 7.223550 9.472721 4.874596 3.508028 8.282046 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333364 8.483489 4.247803 3.510765 7.293842 25 C 5.497797 7.681079 2.867049 4.833027 6.595695 26 C 4.046130 4.374281 4.428894 11.355115 4.672009 27 C 4.424975 4.466744 5.189292 11.529597 4.794660 28 C 5.516539 5.054133 6.538651 12.845461 5.653715 29 C 6.208656 5.531379 7.209827 13.931131 6.336004 30 C 5.945526 5.452611 6.688144 13.797031 6.243174 31 C 4.932885 4.895904 5.361837 12.574545 5.461990 32 H 2.099364 2.149293 6.311788 9.590234 1.081614 33 H 3.231099 2.147082 6.148220 12.258992 3.143907 34 H 3.201831 4.964695 1.937980 8.169618 4.325854 35 H 5.080487 6.137187 3.321330 10.944400 6.141040 36 H 6.853715 8.903581 3.348550 7.711437 8.154748 37 H 6.862247 9.081632 4.070839 5.633877 8.060636 38 H 8.054077 10.286620 5.833978 3.487585 9.081641 39 H 6.598434 8.626224 4.888260 3.493139 7.434491 40 H 5.089194 7.160127 2.518055 5.648465 6.162312 41 H 4.207383 4.510711 4.934045 10.724500 4.581884 42 H 7.157954 6.259513 8.283499 14.934048 7.164455 43 H 6.741332 6.134117 7.447122 14.706841 7.016194 44 H 3.253880 3.964115 4.089455 10.979828 4.115340 45 H 2.503603 4.182481 2.757607 9.222768 3.736340 46 H 5.620922 6.929861 2.987799 9.629766 6.638845 47 H 6.624320 7.908855 3.466987 10.530740 7.727013 48 H 6.082193 6.931855 4.177761 11.319919 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479400 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379650 4.269153 3.668531 4.344414 19 C 10.347423 8.967273 8.931531 8.917520 9.256029 20 C 7.363530 5.360686 5.283151 4.931260 5.474572 21 C 8.356883 6.405035 6.528725 6.143629 6.764496 22 C 9.233413 7.485462 7.595815 7.341335 7.878815 23 C 9.229297 7.676553 7.630752 7.540171 7.927117 24 C 8.337946 6.830254 6.598510 6.595055 6.865482 25 C 7.362421 5.630380 5.342181 5.233175 5.556335 26 C 3.298434 2.513576 1.523528 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719047 3.806486 4.768241 4.659181 29 C 4.692149 5.078044 4.349579 5.121795 5.098813 30 C 4.377421 4.391279 3.848008 4.420007 4.640089 31 C 3.687254 3.108498 2.562035 3.122627 3.617301 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081243 2.861085 3.568698 4.865852 5.897358 34 H 4.335540 2.645418 1.922151 2.490587 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739940 5.873585 4.948500 5.670587 37 H 8.604379 6.557614 6.819652 6.309627 7.042767 38 H 10.074184 8.348332 8.558681 8.273507 8.858488 39 H 8.582924 7.287357 6.940351 7.071510 7.207830 40 H 6.806483 5.139078 4.622450 4.606710 4.783139 41 H 3.970079 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125768 5.433381 6.173122 6.063916 43 H 5.035315 5.072338 4.697070 5.094414 5.353373 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238082 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860870 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573443 8.982843 8.551299 12.920845 9.549411 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847028 6.606919 11.493038 7.764080 32 H 6.734759 7.891973 7.003002 8.833035 7.088818 33 H 5.726391 7.627605 7.211634 11.268005 8.068059 34 H 2.449423 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647674 2.671689 3.407079 39 H 6.181866 5.880755 4.631888 2.674064 3.406856 40 H 3.775245 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638204 10.049924 9.628217 13.939479 10.620299 43 H 6.511048 8.766985 8.659815 13.627683 9.867904 44 H 3.387556 5.143018 5.010745 9.886216 6.130928 45 H 2.546515 3.913564 3.528522 8.130966 4.476558 46 H 2.764271 4.797624 4.187033 8.566517 5.081475 47 H 2.690367 4.481638 4.391714 9.422111 5.575194 48 H 3.434142 5.704552 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716760 27 C 8.706951 9.616770 9.374744 8.153609 7.066761 28 C 10.089813 11.000320 10.734775 9.492236 8.429261 29 C 10.846838 11.857043 11.718214 10.530610 9.386345 30 C 10.325536 11.435312 11.459012 10.365931 9.133229 31 C 8.970769 10.103973 10.188217 9.146917 7.882897 32 H 7.861692 8.307909 8.037757 7.274570 6.769196 33 H 9.091103 10.051052 10.100858 9.189847 8.135209 34 H 5.119822 6.011381 5.855897 4.737735 3.548391 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683342 7.410343 6.424798 42 H 11.924514 12.923853 12.756461 11.548457 10.425895 43 H 11.052972 12.214992 12.322073 11.275183 10.009884 44 H 7.096860 8.254955 8.566853 7.787650 6.550971 45 H 5.418786 6.521224 6.821028 6.100094 4.907623 46 H 6.437413 7.422769 7.300721 6.143302 4.914372 47 H 6.772029 7.925772 8.079171 7.113914 5.803913 48 H 7.827756 8.929298 8.928943 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471269 7.242271 7.251106 33 H 3.123100 3.608477 4.018151 4.037124 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048806 4.095585 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338183 9.148763 10.518074 11.161009 10.515362 38 H 10.058897 10.640913 12.026477 12.853657 12.385884 39 H 8.153806 8.194047 9.479224 10.610476 10.587435 40 H 5.895923 6.129904 7.470284 8.476705 8.315529 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975651 4.912015 4.967094 4.035609 45 H 3.459161 4.487458 5.711462 6.131595 5.426068 46 H 3.320657 3.653170 4.737592 5.443676 5.226043 47 H 4.006115 4.725823 5.640502 5.962568 5.409027 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956621 4.914230 0.000000 35 H 2.824334 7.117139 4.793906 3.491829 0.000000 36 H 7.844005 8.692570 8.555315 5.240097 5.202169 37 H 9.137867 8.320792 9.275932 5.648720 6.813208 38 H 11.038840 9.063660 10.896925 7.035365 8.940035 39 H 9.445045 7.327800 9.457079 5.023235 8.080636 40 H 7.124031 6.406677 7.537749 2.760471 5.623173 41 H 3.368442 5.282091 4.153959 3.166231 4.518356 42 H 3.389593 8.028332 4.804118 6.929047 6.056314 43 H 2.135144 8.044030 4.123773 6.554277 4.566897 44 H 2.794778 5.150979 2.700694 3.634142 2.571260 45 H 4.099362 4.583052 3.797435 2.546993 3.019471 46 H 4.247885 7.381619 6.215938 2.660785 3.061638 47 H 4.429022 8.571896 6.826816 3.898461 2.516649 48 H 3.068107 7.874331 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298460 4.957222 4.301648 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814390 10.102521 7.348762 5.443093 42 H 11.085499 12.244307 13.925660 11.587175 9.496220 43 H 9.711951 11.159193 13.134130 11.549273 9.234252 44 H 6.034583 7.108894 9.064574 8.301787 6.104179 45 H 4.819499 5.519754 7.341633 6.672081 4.591755 46 H 5.809221 6.874063 8.448864 6.369910 4.033736 47 H 5.372339 6.959539 8.856134 7.532489 5.145953 48 H 6.701112 8.107869 9.919504 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514999 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492219 6.400046 6.061612 4.762852 4.396053 47 H 4.894153 6.877869 5.989449 4.917825 4.818020 48 H 3.550421 5.136698 4.551165 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152749588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2288 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000059 -0.000000990 -0.000000715 2 9 0.000000046 -0.000000230 -0.000000086 3 9 0.000000994 0.000001338 0.000000484 4 8 0.000000346 0.000000316 0.000000124 5 7 -0.000001266 0.000000977 0.000001193 6 7 -0.000000311 -0.000000077 -0.000000027 7 7 -0.000001065 0.000001402 0.000001878 8 7 0.000000034 -0.000000275 -0.000000548 9 7 -0.000000338 -0.000000181 -0.000000041 10 6 -0.000000542 0.000000636 0.000001150 11 6 -0.000000286 -0.000000727 -0.000000027 12 6 -0.000000501 0.000000004 0.000000267 13 6 0.000000057 0.000000305 -0.000000019 14 6 0.000000280 -0.000000182 -0.000000388 15 6 0.000000776 -0.000000101 -0.000000544 16 6 0.000000135 -0.000000577 -0.000000485 17 6 -0.000000343 -0.000000986 -0.000000737 18 6 -0.000000165 -0.000000663 -0.000000405 19 6 -0.000000194 -0.000000207 -0.000000047 20 6 -0.000000126 -0.000000562 -0.000000336 21 6 -0.000000395 -0.000000832 -0.000000354 22 6 -0.000000282 -0.000000816 -0.000000376 23 6 -0.000000278 -0.000000367 -0.000000106 24 6 0.000000053 -0.000000100 0.000000014 25 6 0.000000153 -0.000000221 -0.000000250 26 6 0.000000259 0.000000353 0.000000078 27 6 0.000000414 0.000000787 0.000000396 28 6 0.000000629 0.000000991 0.000000516 29 6 0.000000656 0.000000825 0.000000207 30 6 0.000000320 0.000000447 0.000000202 31 6 0.000000258 0.000000186 0.000000227 32 1 -0.000000947 0.000000847 0.000001295 33 1 -0.000000604 0.000000442 0.000000710 34 1 0.000000187 0.000000161 0.000000067 35 1 0.000000127 -0.000000394 -0.000000468 36 1 -0.000000334 -0.000001320 -0.000000838 37 1 -0.000000607 -0.000001105 -0.000000563 38 1 -0.000000636 -0.000000946 -0.000000418 39 1 0.000000214 0.000000208 0.000000022 40 1 0.000000270 0.000000046 -0.000000195 41 1 0.000000580 0.000000901 0.000000335 42 1 0.000000743 0.000001044 0.000000355 43 1 0.000000280 0.000000332 0.000000070 44 1 -0.000000564 -0.000000205 0.000000085 45 1 -0.000000586 -0.000000290 0.000000114 46 1 0.000000852 0.000000094 -0.000000497 47 1 0.000000864 -0.000000346 -0.000000835 48 1 0.000000902 0.000000062 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000099 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= 4.18D-11 DEPred=-1.92D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.56283918D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 -0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 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0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.583284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961943 7.973217 6.686269 2 9 0 -2.017050 10.803552 2.800265 3 9 0 2.367691 9.393049 -0.053797 4 8 0 1.083269 8.432207 4.456986 5 7 0 1.115166 11.191259 5.098501 6 7 0 2.098569 10.919099 5.979705 7 7 0 2.727744 12.578505 4.577380 8 7 0 -0.485000 7.382055 6.489158 9 7 0 3.758843 4.215535 11.981482 10 6 0 3.039437 11.775710 5.626276 11 6 0 1.508599 12.177253 4.271046 12 6 0 -0.112516 10.433355 5.107231 13 6 0 -0.056899 9.194243 4.173445 14 6 0 -1.349251 8.335513 4.372091 15 6 0 -1.352993 7.109447 3.452109 16 6 0 -1.469534 7.890084 5.802523 17 6 0 -2.182031 7.279777 8.045881 18 6 0 -0.861744 7.036280 7.768037 19 6 0 2.977917 4.697864 11.268850 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112208 6.373157 10.060944 22 6 0 0.817164 5.799526 10.912015 23 6 0 2.015257 5.289611 10.393448 24 6 0 2.267998 5.364645 9.017971 25 6 0 1.329338 5.937594 8.174887 26 6 0 0.057232 9.651101 2.724518 27 6 0 1.174578 9.305668 1.964308 28 6 0 1.282525 9.740934 0.652593 29 6 0 0.310025 10.521386 0.047565 30 6 0 -0.809291 10.873654 0.794002 31 6 0 -0.914875 10.437466 2.104075 32 1 0 3.983997 11.826413 6.150799 33 1 0 0.881823 12.566883 3.480839 34 1 0 0.929527 8.011451 5.323504 35 1 0 -2.212377 8.964073 4.134455 36 1 0 -2.732085 7.071799 8.952315 37 1 0 -1.024508 6.785542 10.479751 38 1 0 0.627234 5.750550 11.978823 39 1 0 3.196416 4.971427 8.617805 40 1 0 1.520073 5.990566 7.108871 41 1 0 1.954796 8.699943 2.408059 42 1 0 0.430105 10.843366 -0.980664 43 1 0 -1.602564 11.481854 0.373417 44 1 0 -0.937602 11.088651 4.821830 45 1 0 -0.264830 10.108362 6.138163 46 1 0 -0.464701 6.500486 3.634454 47 1 0 -2.240772 6.497982 3.633348 48 1 0 -1.355298 7.415905 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899453 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240280 4.787496 0.000000 5 N 5.431355 3.904226 5.598978 2.832830 0.000000 6 N 5.897985 5.201971 6.229318 3.087740 1.348211 7 N 7.617652 5.368581 5.632457 4.462127 2.190075 8 N 2.554128 5.259444 7.415673 2.773448 4.359414 9 N 9.344968 12.690849 13.175352 9.030895 10.150132 10 C 7.183251 5.873626 6.196091 4.046337 2.079170 11 C 6.594919 4.059612 5.214796 3.773704 1.345978 12 C 4.082263 3.014363 5.819783 2.420189 1.442809 13 C 4.030442 2.884040 4.877268 1.400384 2.493499 14 C 2.843845 3.001300 5.875587 2.435920 3.841393 15 C 3.714109 3.809499 5.599081 2.948702 5.046147 16 C 1.736434 4.219197 7.160983 2.936183 4.251362 17 C 1.713962 6.321447 9.527364 4.987028 5.904087 18 C 2.541438 6.340806 8.784344 4.085920 5.319628 19 C 8.185959 11.573506 12.272712 7.996030 9.149165 20 C 3.980823 7.627108 9.487870 4.765583 6.028475 21 C 4.697831 8.716323 10.843322 6.088777 7.024699 22 C 6.071533 9.943517 11.643306 6.976333 7.934515 23 C 6.761467 10.213690 11.229752 6.781304 7.979728 24 C 6.292358 9.306084 9.926477 5.622820 7.116227 25 C 4.977433 7.985137 8.984964 4.484020 6.091881 26 C 5.256061 2.374137 3.622685 2.353698 3.021110 27 C 6.417409 3.623391 2.346040 2.642861 3.658162 28 C 7.585880 4.077848 1.340745 4.028135 4.679482 29 C 7.827600 3.615557 2.348916 4.940199 5.158385 30 C 6.911241 2.342795 3.606130 4.791649 4.725794 31 C 5.591020 1.354064 4.064782 3.681009 3.695383 32 H 7.961151 6.948733 6.857895 4.775339 3.121049 33 H 6.793459 3.460633 4.977417 4.253115 2.136264 34 H 4.123364 4.779631 5.735198 0.975462 3.193159 35 H 2.838203 2.280767 6.221133 3.353832 4.118529 36 H 2.449562 7.230835 10.606883 6.051084 6.828116 37 H 4.422073 8.723763 11.369333 6.589987 7.276427 38 H 6.770050 10.806063 12.691767 7.998580 8.785113 39 H 7.118073 9.748727 9.769044 5.809889 7.443347 40 H 4.919143 7.364792 7.974908 3.631103 5.590415 41 H 6.557861 4.511602 2.590678 2.242620 3.761664 42 H 8.861467 4.503951 2.591667 5.984007 6.127527 43 H 7.349186 2.553719 4.506500 5.761039 5.458655 44 H 4.156924 2.309375 6.129581 3.357636 2.073868 45 H 3.483344 3.833422 6.766255 2.730059 2.039105 46 H 4.209362 4.649949 5.476547 2.608508 5.161663 47 H 3.466516 4.391129 6.573765 3.933046 5.952801 48 H 4.608322 3.474440 4.879196 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409655 6.401540 0.000000 9 N 9.149624 11.217092 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902648 0.000000 11 C 2.202392 1.319530 5.646980 11.309438 2.083591 12 C 2.426119 3.598539 3.370297 10.045100 3.464987 13 C 3.299052 4.401208 2.971502 10.015631 4.285089 14 C 4.598565 5.887869 2.477496 10.048367 5.715638 15 C 5.728479 6.915869 3.170393 10.356438 6.767160 16 C 4.683768 6.410882 1.303407 8.889194 5.954828 17 C 5.986425 8.013295 2.305160 7.757095 7.302851 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212921 10.341317 6.483990 1.162038 9.051979 20 C 5.586516 7.825191 2.460863 5.391117 6.800058 21 C 6.496895 8.754493 3.730215 4.829993 7.667251 22 C 7.223552 9.472722 4.874596 3.508028 8.282047 23 C 7.153964 9.352125 5.086559 2.591445 8.114453 24 C 6.333382 8.483512 4.247803 3.510765 7.293865 25 C 5.497812 7.681099 2.867049 4.833027 6.595715 26 C 4.046124 4.374292 4.428894 11.355117 4.672013 27 C 4.424967 4.466759 5.189292 11.529599 4.794665 28 C 5.516532 5.054149 6.538651 12.845463 5.653722 29 C 6.208651 5.531395 7.209826 13.931133 6.336010 30 C 5.945522 5.452622 6.688142 13.797033 6.243179 31 C 4.932881 4.895912 5.361836 12.574547 5.461994 32 H 2.099365 2.149293 6.311794 9.590257 1.081614 33 H 3.231098 2.147082 6.148222 12.259005 3.143908 34 H 3.201824 4.964702 1.937983 8.169619 4.325857 35 H 5.080485 6.137190 3.321331 10.944401 6.141041 36 H 6.853710 8.903572 3.348550 7.711436 8.154740 37 H 6.862238 9.081618 4.070838 5.633878 8.060623 38 H 8.054076 10.286616 5.833978 3.487585 9.081637 39 H 6.598458 8.626258 4.888260 3.493139 7.434525 40 H 5.089215 7.160157 2.518056 5.648465 6.162341 41 H 4.207372 4.510726 4.934046 10.724502 4.581889 42 H 7.157949 6.259529 8.283498 14.934050 7.164463 43 H 6.741330 6.134127 7.447120 14.706843 7.016199 44 H 3.253883 3.964111 4.089461 10.979843 4.115340 45 H 2.503609 4.182481 2.757612 9.222783 3.736343 46 H 5.620916 6.929872 2.987794 9.629756 6.638850 47 H 6.624315 7.908862 3.466983 10.530730 7.727016 48 H 6.082186 6.931865 4.177758 11.319911 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543793 1.564305 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965326 2.519972 1.503001 2.479399 17 C 7.201069 4.781591 4.814262 3.912139 4.671087 18 C 6.654102 4.379652 4.269153 3.668531 4.344411 19 C 10.347435 8.967284 8.931534 8.917520 9.256022 20 C 7.363534 5.360691 5.283153 4.931260 5.474568 21 C 8.356881 6.405036 6.528723 6.143629 6.764494 22 C 9.233415 7.485465 7.595815 7.341334 7.878811 23 C 9.229307 7.676562 7.630754 7.540170 7.927111 24 C 8.337962 6.830268 6.598515 6.595055 6.865473 25 C 7.362435 5.630393 5.342186 5.233174 5.556327 26 C 3.298433 2.513574 1.523527 2.534454 2.996352 27 C 3.698460 3.578583 2.531647 3.620543 3.664089 28 C 4.368061 4.719045 3.806485 4.768240 4.659181 29 C 4.692149 5.078042 4.349578 5.121793 5.098811 30 C 4.377422 4.391276 3.848007 4.420004 4.640087 31 C 3.687254 3.108495 2.562034 3.122624 3.617299 32 H 3.127964 4.450962 5.212206 6.617682 7.616834 33 H 1.081244 2.861084 3.568698 4.865851 5.897358 34 H 4.335538 2.645420 1.922152 2.490589 3.086362 35 H 4.918215 2.741259 2.168083 1.093867 2.154942 36 H 8.121782 5.739936 5.873583 4.948500 5.670589 37 H 8.604370 6.557609 6.819648 6.309626 7.042767 38 H 10.074182 8.348334 8.558679 8.273506 8.858485 39 H 8.582946 7.287374 6.940358 7.071510 7.207820 40 H 6.806502 5.139094 4.622458 4.606709 4.783128 41 H 3.970075 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125766 5.433380 6.173120 6.063915 43 H 5.035317 5.072335 4.697069 5.094410 5.353370 44 H 2.733553 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171882 1.093110 48 H 5.861843 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027641 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765070 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125459 8.527670 7.908387 11.874840 8.755639 29 C 6.573441 8.982841 8.551298 12.920847 9.549410 30 C 5.867103 8.209149 7.960236 12.736003 9.093680 31 C 4.524966 6.847024 6.606917 11.493039 7.764079 32 H 6.734760 7.891967 7.003003 8.833054 7.088824 33 H 5.726391 7.627601 7.211634 11.268016 8.068063 34 H 2.449425 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776351 6.912613 42 H 7.638202 10.049922 9.628216 13.939480 10.620298 43 H 6.511044 8.766980 8.659812 13.627684 9.867903 44 H 3.387557 5.143018 5.010749 9.886229 6.130936 45 H 2.546513 3.913559 3.528525 8.130980 4.476565 46 H 2.764270 4.797625 4.187030 8.566508 5.081469 47 H 2.690367 4.481640 4.391712 9.422103 5.575190 48 H 3.434141 5.704553 5.400855 10.235445 6.522953 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928981 6.716763 27 C 8.706949 9.616768 9.374745 8.153612 7.066765 28 C 10.089811 11.000318 10.734776 9.492240 8.429264 29 C 10.846836 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435311 11.459013 10.365933 9.133230 31 C 8.970766 10.103972 10.188217 9.146920 7.882899 32 H 7.861688 8.307910 8.037772 7.274598 6.769220 33 H 9.091102 10.051054 10.100868 9.189861 8.135222 34 H 5.119820 6.011380 5.855899 4.737739 3.548396 35 H 6.800502 8.070179 8.399378 7.541775 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410347 6.424802 42 H 11.924512 12.923851 12.756461 11.548460 10.425897 43 H 11.052969 12.214990 12.322074 11.275185 10.009885 44 H 7.096864 8.254962 8.566864 7.787664 6.550985 45 H 5.418788 6.521230 6.821041 6.100112 4.907639 46 H 6.437409 7.422763 7.300712 6.143292 4.914362 47 H 6.772028 7.925768 8.079163 7.113903 5.803903 48 H 7.827753 8.929294 8.928936 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636816 6.471278 7.242281 7.251113 33 H 3.123101 3.608475 4.018149 4.037125 3.598053 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994118 5.048803 4.095581 36 H 7.295103 8.311704 9.598268 10.022408 9.203766 37 H 8.338178 9.148758 10.518069 11.161004 10.515356 38 H 10.058894 10.640910 12.026473 12.853654 12.385881 39 H 8.153812 8.194053 9.479229 10.610481 10.587440 40 H 5.895928 6.129910 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381195 2.164873 1.084472 44 H 2.730377 3.975646 4.912010 4.967088 4.035602 45 H 3.459159 4.487458 5.711461 6.131593 5.426064 46 H 3.320658 3.653172 4.737594 5.443676 5.226042 47 H 4.006114 4.725824 5.640502 5.962566 5.409024 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433067 4.956626 4.914230 0.000000 35 H 2.824330 7.117140 4.793906 3.491831 0.000000 36 H 7.844001 8.692560 8.555310 5.240097 5.202169 37 H 9.137861 8.320777 9.275924 5.648715 6.813208 38 H 11.038837 9.063654 10.896924 7.035363 8.940035 39 H 9.445050 7.327840 9.457099 5.023241 8.080637 40 H 7.124035 6.406710 7.537767 2.760482 5.623173 41 H 3.368442 5.282100 4.153957 3.166231 4.518356 42 H 3.389593 8.028343 4.804119 6.929047 6.056310 43 H 2.135144 8.044036 4.123776 6.554276 4.566892 44 H 2.794772 5.150979 2.700691 3.634145 2.571258 45 H 4.099358 4.583054 3.797435 2.546997 3.019468 46 H 4.247885 7.381626 6.215939 2.660785 3.061639 47 H 4.429020 8.571901 6.826816 3.898463 2.516648 48 H 3.068106 7.874337 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814386 10.102518 7.348769 5.443101 42 H 11.085496 12.244302 13.925657 11.587180 9.496224 43 H 9.711945 11.159188 13.134127 11.549277 9.234254 44 H 6.034582 7.108894 9.064579 8.301805 6.104195 45 H 4.819493 5.519749 7.341636 6.672102 4.591775 46 H 5.809223 6.874062 8.448859 6.369897 4.033723 47 H 5.372342 6.959541 8.856132 7.532476 5.145939 48 H 6.701114 8.107869 9.919501 8.081766 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514992 0.000000 45 H 4.563339 7.190331 6.075221 1.773788 0.000000 46 H 3.492224 6.400047 6.061610 4.762852 4.396052 47 H 4.894155 6.877867 5.989444 4.917823 4.818017 48 H 3.550422 5.136696 4.551162 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152925619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000005 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2515 513. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000186 -0.000001031 -0.000000800 2 9 -0.000000066 -0.000000089 -0.000000184 3 9 0.000000821 0.000001399 0.000000605 4 8 0.000000063 0.000000363 0.000000154 5 7 0.000000353 -0.000000788 -0.000000333 6 7 -0.000001234 0.000001030 0.000001819 7 7 -0.000000409 -0.000000216 0.000000051 8 7 0.000000136 -0.000000453 -0.000000142 9 7 -0.000000203 -0.000000155 0.000000061 10 6 -0.000001210 0.000000614 0.000000953 11 6 -0.000001281 0.000002148 0.000002054 12 6 -0.000000266 -0.000000190 0.000000076 13 6 0.000000149 -0.000000083 0.000000062 14 6 0.000000264 -0.000000314 -0.000000366 15 6 0.000000734 -0.000000120 -0.000000606 16 6 0.000000029 -0.000000402 -0.000000413 17 6 -0.000000084 -0.000001049 -0.000000685 18 6 -0.000000064 -0.000000664 -0.000000559 19 6 -0.000000238 -0.000000378 -0.000000042 20 6 -0.000000176 -0.000000540 -0.000000410 21 6 -0.000000412 -0.000000848 -0.000000458 22 6 -0.000000608 -0.000000651 -0.000000287 23 6 -0.000000157 -0.000000328 -0.000000218 24 6 0.000000068 -0.000000060 -0.000000240 25 6 0.000000055 -0.000000152 -0.000000187 26 6 0.000000338 0.000000354 0.000000132 27 6 0.000000583 0.000000739 0.000000218 28 6 0.000000743 0.000000963 0.000000281 29 6 0.000000564 0.000000872 0.000000385 30 6 0.000000389 0.000000476 0.000000071 31 6 0.000000150 0.000000225 -0.000000075 32 1 -0.000000956 0.000000715 0.000001212 33 1 -0.000000576 0.000000462 0.000000798 34 1 0.000000111 0.000000192 0.000000010 35 1 0.000000202 -0.000000463 -0.000000416 36 1 -0.000000368 -0.000001294 -0.000000859 37 1 -0.000000584 -0.000001148 -0.000000540 38 1 -0.000000651 -0.000000962 -0.000000343 39 1 0.000000266 0.000000212 0.000000016 40 1 0.000000308 0.000000023 -0.000000121 41 1 0.000000566 0.000000865 0.000000368 42 1 0.000000731 0.000001034 0.000000400 43 1 0.000000321 0.000000323 0.000000063 44 1 -0.000000400 -0.000000231 0.000000227 45 1 -0.000000448 -0.000000197 0.000000136 46 1 0.000000883 0.000000090 -0.000000463 47 1 0.000000870 -0.000000357 -0.000000852 48 1 0.000000885 0.000000061 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001001 RMS 0.000000135 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= 3.59D-11 DEPred=-3.58D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.22849604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Quartic linear search produced a step of -0.72649. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 -0.00000 2.59082 R30 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 0.00000 -0.00000 2.77602 R32 2.70119 0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.64659 0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 -0.00000 -0.00000 1.86111 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 -0.00000 0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 -0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 -0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 -0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 0.00000 1.91130 A31 1.90425 -0.00000 -0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 -0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 -0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 0.00000 2.09111 A57 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09145 -0.00000 -0.00000 0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 -0.00000 0.00000 2.14064 A68 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 0.00000 -0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 -0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 0.00000 -0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 A76 2.09850 -0.00000 -0.00000 0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 -0.00000 0.00000 -0.00000 2.12112 A78 2.08213 0.00000 -0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 -0.00000 0.00000 2.08364 A82 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 -0.00000 0.00000 2.14702 A84 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 -0.00000 0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11785 -0.00000 -0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 -0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 -0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 -0.00000 -0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 0.00000 -0.00000 -0.00000 -0.00000 -2.96656 D8 0.00358 -0.00000 -0.00001 0.00000 -0.00001 0.00356 D9 3.10748 -0.00000 -0.00001 0.00000 -0.00001 3.10747 D10 -0.00508 0.00000 0.00002 -0.00000 0.00002 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10463 0.00000 0.00001 -0.00000 0.00001 -3.10461 D13 0.04511 -0.00000 -0.00000 0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 -0.00001 -0.00001 -0.00002 -1.58241 D15 2.55481 -0.00000 -0.00001 -0.00001 -0.00002 2.55479 D16 0.51290 -0.00000 -0.00001 -0.00001 -0.00002 0.51288 D17 1.51314 0.00000 0.00000 -0.00001 -0.00001 1.51313 D18 -0.63284 0.00000 -0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 0.00000 -0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00106 0.00000 0.00001 -0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00001 -0.00000 0.00001 3.13306 D22 -0.00185 0.00000 0.00001 -0.00000 0.00001 -0.00185 D23 -3.13583 0.00000 0.00000 -0.00000 0.00000 -3.13582 D24 0.00407 -0.00000 -0.00002 0.00000 -0.00001 0.00405 D25 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D26 -0.00724 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 0.00000 0.00000 -0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 -0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00001 3.03513 D34 -1.12943 -0.00000 0.00000 0.00000 0.00001 -1.12942 D35 0.98372 0.00000 0.00000 0.00000 0.00001 0.98373 D36 -1.15919 0.00000 0.00000 0.00000 0.00001 -1.15918 D37 0.95944 -0.00000 0.00000 0.00000 0.00001 0.95944 D38 3.07259 0.00000 0.00000 0.00000 0.00001 3.07260 D39 -1.04400 -0.00000 -0.00000 -0.00000 -0.00000 -1.04401 D40 1.08436 -0.00000 -0.00000 -0.00000 -0.00000 1.08436 D41 -3.13480 0.00000 -0.00000 -0.00000 -0.00000 -3.13480 D42 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12475 D43 -1.03007 0.00000 0.00000 -0.00000 -0.00000 -1.03007 D44 1.03396 0.00000 0.00000 -0.00000 -0.00000 1.03396 D45 1.01931 -0.00000 -0.00000 -0.00000 -0.00000 1.01931 D46 -3.13551 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D47 -1.07149 -0.00000 -0.00000 -0.00000 -0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 0.00000 0.00000 -0.01833 D49 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D50 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 -0.00000 -0.00000 -0.00000 -0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 -0.00000 0.00000 -2.11596 D53 1.04395 0.00000 0.00000 -0.00000 0.00000 1.04395 D54 1.00321 -0.00000 -0.00000 -0.00000 -0.00000 1.00320 D55 3.09938 -0.00000 -0.00000 -0.00000 -0.00000 3.09938 D56 -1.09080 -0.00000 -0.00000 -0.00000 -0.00000 -1.09080 D57 -1.13480 -0.00000 -0.00000 -0.00000 -0.00000 -1.13480 D58 0.96138 -0.00000 -0.00000 -0.00000 -0.00000 0.96138 D59 3.05438 -0.00000 -0.00000 -0.00000 -0.00000 3.05438 D60 3.08244 0.00000 -0.00000 -0.00000 -0.00000 3.08244 D61 -1.10456 0.00000 -0.00000 -0.00000 -0.00000 -1.10456 D62 0.98844 0.00000 -0.00000 -0.00000 -0.00000 0.98844 D63 2.35965 0.00000 0.00001 0.00001 0.00002 2.35966 D64 -0.80823 0.00000 0.00000 0.00001 0.00001 -0.80822 D65 -1.77584 0.00000 0.00001 0.00001 0.00002 -1.77583 D66 1.33946 0.00000 0.00000 0.00001 0.00001 1.33948 D67 0.29888 0.00000 0.00001 0.00001 0.00002 0.29889 D68 -2.86900 0.00000 0.00000 0.00001 0.00001 -2.86899 D69 -0.01266 -0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 -0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D71 3.10265 0.00000 0.00000 0.00000 0.00000 3.10266 D72 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D73 2.87360 0.00000 0.00000 0.00000 0.00001 2.87361 D74 -0.27037 0.00000 0.00000 0.00000 0.00001 -0.27037 D75 -0.28527 0.00000 0.00000 0.00000 0.00001 -0.28526 D76 2.85394 0.00000 0.00000 0.00000 0.00001 2.85395 D77 3.12792 0.00000 0.00000 0.00000 0.00000 3.12792 D78 -0.03349 0.00000 0.00000 0.00000 0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11046 0.00000 0.00000 0.00000 0.00000 3.11046 D81 -3.13101 -0.00000 -0.00000 0.00000 -0.00000 -3.13101 D82 0.00315 -0.00000 -0.00000 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0.00000 0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 -0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D111 0.00406 -0.00000 -0.00000 0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.332844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973198 6.686263 2 9 0 -2.017046 10.803561 2.800270 3 9 0 2.367685 9.393045 -0.053800 4 8 0 1.083265 8.432200 4.456983 5 7 0 1.115173 11.191252 5.098501 6 7 0 2.098573 10.919099 5.979711 7 7 0 2.727759 12.578484 4.577366 8 7 0 -0.485002 7.382057 6.489159 9 7 0 3.758850 4.215560 11.981489 10 6 0 3.039447 11.775698 5.626270 11 6 0 1.508607 12.177243 4.271042 12 6 0 -0.112510 10.433351 5.107236 13 6 0 -0.056900 9.194240 4.173446 14 6 0 -1.349255 8.335516 4.372092 15 6 0 -1.353005 7.109453 3.452105 16 6 0 -1.469538 7.890081 5.802522 17 6 0 -2.182038 7.279760 8.045875 18 6 0 -0.861748 7.036274 7.768035 19 6 0 2.977922 4.697883 11.268855 20 6 0 0.125390 6.445014 8.681239 21 6 0 -0.112218 6.373142 10.060942 22 6 0 0.817156 5.799517 10.912014 23 6 0 2.015259 5.289624 10.393451 24 6 0 2.268009 5.364672 9.017977 25 6 0 1.329347 5.937615 8.174891 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174574 9.305664 1.964306 28 6 0 1.282521 9.740933 0.652592 29 6 0 0.310025 10.521392 0.047568 30 6 0 -0.809289 10.873663 0.794006 31 6 0 -0.914873 10.437472 2.104079 32 1 0 3.984009 11.826399 6.150790 33 1 0 0.881832 12.566871 3.480833 34 1 0 0.929523 8.011445 5.323502 35 1 0 -2.212379 8.964080 4.134460 36 1 0 -2.732093 7.071775 8.952306 37 1 0 -1.024527 6.785510 10.479745 38 1 0 0.627219 5.750530 11.978821 39 1 0 3.196435 4.971471 8.617814 40 1 0 1.520089 5.990598 7.108877 41 1 0 1.954790 8.699935 2.408055 42 1 0 0.430105 10.843374 -0.980660 43 1 0 -1.602559 11.481868 0.373424 44 1 0 -0.937597 11.088648 4.821843 45 1 0 -0.264816 10.108354 6.138167 46 1 0 -0.464714 6.500488 3.634444 47 1 0 -2.240784 6.497989 3.633346 48 1 0 -1.355313 7.415914 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240280 4.787496 0.000000 5 N 5.431371 3.904224 5.598977 2.832832 0.000000 6 N 5.898003 5.201971 6.229327 3.087753 1.348211 7 N 7.617670 5.368574 5.632439 4.462121 2.190074 8 N 2.554128 5.259444 7.415673 2.773445 4.359410 9 N 9.344968 12.690844 13.175351 9.030891 10.150115 10 C 7.183270 5.873623 6.196087 4.046339 2.079170 11 C 6.594935 4.059606 5.214790 3.773704 1.345978 12 C 4.082277 3.014366 5.819784 2.420188 1.442809 13 C 4.030448 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841394 15 C 3.714100 3.809499 5.599080 2.948703 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251365 17 C 1.713962 6.321453 9.527365 4.987029 5.904099 18 C 2.541438 6.340808 8.784344 4.085920 5.319631 19 C 8.185959 11.573501 12.272711 7.996027 9.149150 20 C 3.980823 7.627107 9.487870 4.765582 6.028471 21 C 4.697831 8.716326 10.843327 6.088781 7.024706 22 C 6.071532 9.943517 11.643309 6.976335 7.934517 23 C 6.761467 10.213686 11.229751 6.781301 7.979716 24 C 6.292358 9.306077 9.926472 5.622811 7.116204 25 C 4.977434 7.985131 8.984959 4.484010 6.091859 26 C 5.256066 2.374137 3.622685 2.353699 3.021109 27 C 6.417412 3.623392 2.346040 2.642861 3.658162 28 C 7.585882 4.077848 1.340745 4.028136 4.679481 29 C 7.827604 3.615557 2.348916 4.940199 5.158382 30 C 6.911247 2.342795 3.606130 4.791650 4.725791 31 C 5.591027 1.354064 4.064782 3.681009 3.695381 32 H 7.961171 6.948729 6.857890 4.775341 3.121048 33 H 6.793473 3.460624 4.977405 4.253111 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193160 35 H 2.838204 2.280769 6.221134 3.353831 4.118528 36 H 2.449561 7.230842 10.606884 6.051086 6.828131 37 H 4.422072 8.723770 11.369341 6.589995 7.276446 38 H 6.770049 10.806066 12.691773 7.998586 8.785122 39 H 7.118074 9.748717 9.769034 5.809875 7.443312 40 H 4.919145 7.364783 7.974898 3.631085 5.590382 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127524 43 H 7.349193 2.553719 4.506499 5.761040 5.458652 44 H 4.156933 2.309381 6.129589 3.357637 2.073869 45 H 3.483365 3.833429 6.766253 2.730054 2.039104 46 H 4.209354 4.649948 5.476542 2.608508 5.161664 47 H 3.466500 4.391131 6.573765 3.933046 5.952802 48 H 4.608313 3.474438 4.879198 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409655 6.401534 0.000000 9 N 9.149607 11.217071 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902628 0.000000 11 C 2.202392 1.319529 5.646975 11.309420 2.083590 12 C 2.426118 3.598539 3.370290 10.045084 3.464986 13 C 3.299060 4.401202 2.971499 10.015625 4.285089 14 C 4.598571 5.887865 2.477497 10.048368 5.715639 15 C 5.728489 6.915862 3.170400 10.356450 6.767161 16 C 4.683776 6.410883 1.303407 8.889195 5.954832 17 C 5.986439 8.013310 2.305159 7.757095 7.302866 18 C 5.199801 7.333554 1.377326 6.859996 6.501432 19 C 8.212906 10.341300 6.483990 1.162038 9.051963 20 C 5.586515 7.825187 2.460863 5.391117 6.800056 21 C 6.496905 8.754505 3.730216 4.829993 7.667264 22 C 7.223556 9.472727 4.874597 3.508028 8.282054 23 C 7.153953 9.352111 5.086559 2.591445 8.114441 24 C 6.333358 8.483482 4.247803 3.510765 7.293836 25 C 5.497791 7.681073 2.867048 4.833027 6.595690 26 C 4.046130 4.374281 4.428892 11.355113 4.672011 27 C 4.424976 4.466745 5.189292 11.529597 4.794663 28 C 5.516539 5.054132 6.538650 12.845461 5.653718 29 C 6.208655 5.531377 7.209826 13.931130 6.336004 30 C 5.945524 5.452608 6.688142 13.797029 6.243173 31 C 4.932884 4.895901 5.361835 12.574542 5.461989 32 H 2.099364 2.149293 6.311792 9.590236 1.081614 33 H 3.231099 2.147082 6.148215 12.258988 3.143907 34 H 3.201834 4.964697 1.937980 8.169616 4.325859 35 H 5.080487 6.137185 3.321330 10.944399 6.141040 36 H 6.853726 8.903591 3.348550 7.711437 8.154759 37 H 6.862261 9.081646 4.070840 5.633877 8.060651 38 H 8.054087 10.286630 5.833978 3.487585 9.081652 39 H 6.598422 8.626212 4.888259 3.493139 7.434480 40 H 5.089183 7.160115 2.518055 5.648465 6.162301 41 H 4.207385 4.510713 4.934045 10.724500 4.581889 42 H 7.157952 6.259510 8.283498 14.934048 7.164455 43 H 6.741330 6.134113 7.447120 14.706839 7.016191 44 H 3.253879 3.964116 4.089450 10.979822 4.115340 45 H 2.503601 4.182481 2.757602 9.222760 3.736339 46 H 5.620928 6.929863 2.987804 9.629774 6.638851 47 H 6.624323 7.908856 3.466989 10.530745 7.727018 48 H 6.082197 6.931857 4.177764 11.319925 6.979246 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201081 4.781598 4.814266 3.912139 4.671084 18 C 6.654104 4.379651 4.269153 3.668531 4.344414 19 C 10.347420 8.967269 8.931529 8.917521 9.256034 20 C 7.363530 5.360684 5.283151 4.931260 5.474575 21 C 8.356890 6.405037 6.528726 6.143630 6.764497 22 C 9.233417 7.485462 7.595816 7.341336 7.878818 23 C 9.229295 7.676549 7.630750 7.540171 7.927122 24 C 8.337937 6.830246 6.598506 6.595055 6.865488 25 C 7.362413 5.630373 5.342177 5.233175 5.556340 26 C 3.298427 2.513576 1.523527 2.534455 2.996351 27 C 3.698455 3.578584 2.531648 3.620543 3.664088 28 C 4.368055 4.719047 3.806485 4.768241 4.659180 29 C 4.692140 5.078044 4.349579 5.121794 5.098811 30 C 4.377413 4.391278 3.848008 4.420006 4.640086 31 C 3.687248 3.108497 2.562035 3.122625 3.617298 32 H 3.127963 4.450961 5.212207 6.617684 7.616836 33 H 1.081243 2.861086 3.568693 4.865846 5.897350 34 H 4.335537 2.645417 1.922151 2.490588 3.086364 35 H 4.918212 2.741258 2.168082 1.093866 2.154942 36 H 8.121797 5.739946 5.873587 4.948500 5.670584 37 H 8.604391 6.557620 6.819656 6.309628 7.042767 38 H 10.074192 8.348335 8.558682 8.273508 8.858490 39 H 8.582910 7.287346 6.940345 7.071510 7.207837 40 H 6.806468 5.139066 4.622443 4.606709 4.783146 41 H 3.970072 3.816286 2.721735 3.860952 3.815911 42 H 5.524740 6.125768 5.433381 6.173121 6.063914 43 H 5.035308 5.072337 4.697070 5.094412 5.353370 44 H 2.733558 1.091619 2.187425 2.819836 4.228799 45 H 3.303254 1.091623 2.176916 2.727267 4.170431 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835095 4.710517 3.511528 2.171883 1.093110 48 H 5.861840 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484649 3.718514 1.401197 26 C 3.860869 6.241347 5.754901 10.299052 6.765069 27 C 4.871047 7.235787 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209153 7.960238 12.736000 9.093680 31 C 4.524968 6.847028 6.606918 11.493035 7.764078 32 H 6.734765 7.891983 7.003009 8.833037 7.088823 33 H 5.726390 7.627611 7.211635 11.268001 8.068058 34 H 2.449425 4.198629 3.183607 7.107943 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135493 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766984 8.659814 13.627680 9.867902 44 H 3.387554 5.143019 5.010742 9.886209 6.130923 45 H 2.546516 3.913570 3.528522 8.130959 4.476554 46 H 2.764272 4.797623 4.187036 8.566525 5.081480 47 H 2.690366 4.481633 4.391713 9.422116 5.575196 48 H 3.434141 5.704550 5.400858 10.235458 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080047 9.037083 7.928973 6.716756 27 C 8.706953 9.616771 9.374743 8.153606 7.066758 28 C 10.089815 11.000321 10.734775 9.492234 8.429258 29 C 10.846840 11.857043 11.718213 10.530607 9.386342 30 C 10.325536 11.435312 11.459010 10.365927 9.133225 31 C 8.970769 10.103973 10.188214 9.146913 7.882892 32 H 7.861703 8.307919 8.037760 7.274567 6.769194 33 H 9.091108 10.051055 10.100855 9.189837 8.135200 34 H 5.119824 6.011383 5.855896 4.737731 3.548387 35 H 6.800502 8.070178 8.399376 7.541773 6.166716 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683342 7.410341 6.424795 42 H 11.924515 12.923854 12.756460 11.548455 10.425892 43 H 11.052972 12.214991 12.322071 11.275179 10.009880 44 H 7.096859 8.254953 8.566847 7.787641 6.550962 45 H 5.418787 6.521223 6.821022 6.100083 4.907612 46 H 6.437417 7.422774 7.300728 6.143311 4.914380 47 H 6.772028 7.925772 8.079175 7.113921 5.803920 48 H 7.827758 8.929301 8.928948 7.816101 6.534927 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471274 7.242273 7.251107 33 H 3.123090 3.608465 4.018137 4.037110 3.598039 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295107 8.311706 9.598270 10.022411 9.203771 37 H 8.338186 9.148766 10.518077 11.161011 10.515364 38 H 10.058899 10.640915 12.026479 12.853659 12.385884 39 H 8.153801 8.194042 9.479219 10.610472 10.587430 40 H 5.895916 6.129898 7.470279 8.476700 8.315523 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730383 3.975653 4.912017 4.967097 4.035611 45 H 3.459160 4.487457 5.711461 6.131594 5.426068 46 H 3.320655 3.653168 4.737590 5.443672 5.226039 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663568 3.188119 3.927911 4.238669 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107724 4.159383 0.000000 34 H 4.433068 4.956629 4.914225 0.000000 35 H 2.824332 7.117140 4.793900 3.491830 0.000000 36 H 7.844006 8.692581 8.555324 5.240099 5.202169 37 H 9.137869 8.320808 9.275943 5.648724 6.813208 38 H 11.038841 9.063673 10.896932 7.035368 8.940035 39 H 9.445040 7.327791 9.457064 5.023229 8.080635 40 H 7.124025 6.406668 7.537734 2.760463 5.623172 41 H 3.368442 5.282100 4.153948 3.166231 4.518356 42 H 3.389593 8.028335 4.804105 6.929047 6.056313 43 H 2.135144 8.044029 4.123763 6.554277 4.566895 44 H 2.794779 5.150979 2.700699 3.634141 2.571255 45 H 4.099362 4.583050 3.797438 2.546989 3.019472 46 H 4.247882 7.381629 6.215929 2.660789 3.061638 47 H 4.429021 8.571903 6.826809 3.898464 2.516650 48 H 3.068105 7.874340 5.718259 3.755442 2.475614 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212491 8.814394 10.102524 7.348758 5.443087 42 H 11.085499 12.244310 13.925662 11.587171 9.496216 43 H 9.711951 11.159195 13.134130 11.549268 9.234246 44 H 6.034585 7.108897 9.064573 8.301776 6.104167 45 H 4.819507 5.519760 7.341634 6.672066 4.591740 46 H 5.809220 6.874065 8.448868 6.369920 4.033747 47 H 5.372332 6.959535 8.856133 7.532498 5.145962 48 H 6.701109 8.107869 9.919506 8.081785 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460743 5.966558 4.515000 0.000000 45 H 4.563336 7.190332 6.075225 1.773788 0.000000 46 H 3.492219 6.400043 6.061607 4.762850 4.396053 47 H 4.894154 6.877869 5.989447 4.917822 4.818020 48 H 3.550425 5.136697 4.551161 4.417390 4.731645 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153492126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000007 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1718 1449. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000130 -0.000000930 -0.000000727 2 9 -0.000000032 -0.000000169 -0.000000111 3 9 0.000000909 0.000001363 0.000000556 4 8 0.000000366 0.000000331 0.000000033 5 7 -0.000000816 0.000000574 0.000000562 6 7 -0.000000497 0.000000056 0.000000749 7 7 -0.000001054 0.000000806 0.000001278 8 7 0.000000074 -0.000000402 -0.000000304 9 7 -0.000000222 -0.000000210 0.000000051 10 6 -0.000000759 0.000000752 0.000000972 11 6 -0.000000456 0.000000324 0.000000675 12 6 -0.000000402 -0.000000178 0.000000204 13 6 0.000000002 0.000000239 0.000000132 14 6 0.000000258 -0.000000255 -0.000000376 15 6 0.000000776 -0.000000104 -0.000000537 16 6 0.000000070 -0.000000508 -0.000000525 17 6 -0.000000157 -0.000001033 -0.000000806 18 6 -0.000000079 -0.000000712 -0.000000290 19 6 -0.000000138 -0.000000322 0.000000032 20 6 -0.000000135 -0.000000553 -0.000000399 21 6 -0.000000435 -0.000000761 -0.000000602 22 6 -0.000000539 -0.000000693 -0.000000272 23 6 -0.000000226 -0.000000349 -0.000000193 24 6 0.000000029 -0.000000048 -0.000000305 25 6 0.000000001 -0.000000190 -0.000000158 26 6 0.000000221 0.000000304 0.000000165 27 6 0.000000606 0.000000746 0.000000240 28 6 0.000000582 0.000001075 0.000000347 29 6 0.000000616 0.000000801 0.000000346 30 6 0.000000435 0.000000425 0.000000094 31 6 0.000000151 0.000000334 -0.000000017 32 1 -0.000000965 0.000000770 0.000001270 33 1 -0.000000567 0.000000419 0.000000780 34 1 0.000000115 0.000000134 0.000000135 35 1 0.000000134 -0.000000444 -0.000000462 36 1 -0.000000334 -0.000001313 -0.000000859 37 1 -0.000000565 -0.000001120 -0.000000531 38 1 -0.000000627 -0.000000950 -0.000000320 39 1 0.000000260 0.000000179 0.000000037 40 1 0.000000292 0.000000019 -0.000000132 41 1 0.000000596 0.000000868 0.000000373 42 1 0.000000732 0.000001024 0.000000423 43 1 0.000000312 0.000000307 0.000000091 44 1 -0.000000467 -0.000000187 0.000000067 45 1 -0.000000592 -0.000000238 0.000000164 46 1 0.000000883 0.000000079 -0.000000477 47 1 0.000000870 -0.000000335 -0.000000847 48 1 0.000000905 0.000000076 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000045 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.02D-10 DEPred=-5.33D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.91301193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Quartic linear search produced a step of -0.04690. Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 -0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 -0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 -0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 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2.09408 A58 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 -0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 -0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 -0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 A76 2.09850 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.820076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961952 7.973191 6.686260 2 9 0 -2.017044 10.803562 2.800272 3 9 0 2.367688 9.393049 -0.053798 4 8 0 1.083265 8.432197 4.456983 5 7 0 1.115172 11.191253 5.098500 6 7 0 2.098576 10.919100 5.979706 7 7 0 2.727752 12.578490 4.577361 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758849 4.215561 11.981492 10 6 0 3.039447 11.775703 5.626262 11 6 0 1.508601 12.177245 4.271041 12 6 0 -0.112509 10.433347 5.107238 13 6 0 -0.056899 9.194238 4.173446 14 6 0 -1.349255 8.335514 4.372091 15 6 0 -1.353005 7.109453 3.452103 16 6 0 -1.469538 7.890078 5.802521 17 6 0 -2.182039 7.279754 8.045873 18 6 0 -0.861748 7.036271 7.768034 19 6 0 2.977921 4.697884 11.268857 20 6 0 0.125390 6.445012 8.681239 21 6 0 -0.112214 6.373152 10.060943 22 6 0 0.817159 5.799528 10.912016 23 6 0 2.015258 5.289624 10.393452 24 6 0 2.268003 5.364661 9.017977 25 6 0 1.329342 5.937604 8.174890 26 6 0 0.057232 9.651101 2.724521 27 6 0 1.174576 9.305666 1.964308 28 6 0 1.282524 9.740937 0.652594 29 6 0 0.310028 10.521395 0.047570 30 6 0 -0.809287 10.873666 0.794009 31 6 0 -0.914871 10.437473 2.104081 32 1 0 3.984010 11.826406 6.150780 33 1 0 0.881822 12.566873 3.480835 34 1 0 0.929524 8.011442 5.323502 35 1 0 -2.212378 8.964080 4.134460 36 1 0 -2.732095 7.071766 8.952304 37 1 0 -1.024519 6.785529 10.479747 38 1 0 0.627226 5.750550 11.978824 39 1 0 3.196426 4.971451 8.617814 40 1 0 1.520081 5.990578 7.108875 41 1 0 1.954792 8.699936 2.408056 42 1 0 0.430109 10.843379 -0.980657 43 1 0 -1.602556 11.481871 0.373427 44 1 0 -0.937598 11.088643 4.821849 45 1 0 -0.264810 10.108349 6.138170 46 1 0 -0.464713 6.500489 3.634439 47 1 0 -2.240784 6.497988 3.633345 48 1 0 -1.355317 7.415916 2.403190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641567 4.240281 4.787496 0.000000 5 N 5.431376 3.904221 5.598974 2.832835 0.000000 6 N 5.898012 5.201969 6.229319 3.087755 1.348211 7 N 7.617674 5.368567 5.632434 4.462127 2.190074 8 N 2.554128 5.259443 7.415673 2.773445 4.359411 9 N 9.344968 12.690843 13.175352 9.030891 10.150117 10 C 7.183278 5.873617 6.196078 4.046344 2.079170 11 C 6.594937 4.059599 5.214788 3.773708 1.345978 12 C 4.082280 3.014367 5.819784 2.420188 1.442809 13 C 4.030449 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875588 2.435920 3.841394 15 C 3.714099 3.809497 5.599081 2.948703 5.046149 16 C 1.736434 4.219200 7.160984 2.936183 4.251367 17 C 1.713962 6.321453 9.527366 4.987030 5.904103 18 C 2.541438 6.340808 8.784345 4.085920 5.319633 19 C 8.185959 11.573500 12.272713 7.996027 9.149152 20 C 3.980823 7.627106 9.487871 4.765581 6.028473 21 C 4.697831 8.716321 10.843324 6.088777 7.024700 22 C 6.071532 9.943513 11.643307 6.976332 7.934511 23 C 6.761467 10.213685 11.229753 6.781301 7.979718 24 C 6.292357 9.306079 9.926476 5.622814 7.116212 25 C 4.977433 7.985134 8.984964 4.484014 6.091869 26 C 5.256067 2.374137 3.622685 2.353699 3.021107 27 C 6.417413 3.623392 2.346040 2.642861 3.658159 28 C 7.585883 4.077848 1.340745 4.028136 4.679477 29 C 7.827605 3.615557 2.348916 4.940199 5.158378 30 C 6.911248 2.342795 3.606130 4.791650 4.725786 31 C 5.591028 1.354064 4.064782 3.681010 3.695377 32 H 7.961180 6.948724 6.857879 4.775346 3.121048 33 H 6.793472 3.460615 4.977407 4.253116 2.136264 34 H 4.123367 4.779632 5.735199 0.975462 3.193162 35 H 2.838204 2.280769 6.221135 3.353831 4.118527 36 H 2.449562 7.230842 10.606884 6.051086 6.828135 37 H 4.422072 8.723761 11.369335 6.589988 7.276434 38 H 6.770049 10.806059 12.691769 7.998581 8.785112 39 H 7.118073 9.748721 9.769042 5.809881 7.443327 40 H 4.919144 7.364789 7.974906 3.631093 5.590400 41 H 6.557863 4.511603 2.590678 2.242620 3.761664 42 H 8.861471 4.503951 2.591667 5.984007 6.127519 43 H 7.349194 2.553719 4.506499 5.761040 5.458647 44 H 4.156931 2.309383 6.129591 3.357637 2.073869 45 H 3.483371 3.833433 6.766252 2.730051 2.039104 46 H 4.209354 4.649946 5.476540 2.608507 5.161664 47 H 3.466497 4.391131 6.573767 3.933045 5.952802 48 H 4.608310 3.474436 4.879201 3.346278 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409660 6.401537 0.000000 9 N 9.149611 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698286 9.902638 0.000000 11 C 2.202393 1.319529 5.646976 11.309425 2.083590 12 C 2.426119 3.598539 3.370287 10.045080 3.464986 13 C 3.299060 4.401203 2.971498 10.015625 4.285090 14 C 4.598573 5.887865 2.477497 10.048369 5.715640 15 C 5.728491 6.915862 3.170402 10.356454 6.767163 16 C 4.683781 6.410886 1.303407 8.889195 5.954838 17 C 5.986448 8.013315 2.305159 7.757095 7.302875 18 C 5.199808 7.333559 1.377326 6.859996 6.501440 19 C 8.212911 10.341308 6.483990 1.162038 9.051972 20 C 5.586521 7.825193 2.460863 5.391117 6.800065 21 C 6.496903 8.754502 3.730214 4.829993 7.667263 22 C 7.223554 9.472726 4.874596 3.508029 8.282054 23 C 7.153958 9.352119 5.086559 2.591445 8.114450 24 C 6.333371 8.483499 4.247804 3.510766 7.293854 25 C 5.497806 7.681089 2.867050 4.833027 6.595708 26 C 4.046126 4.374277 4.428892 11.355113 4.672006 27 C 4.424971 4.466742 5.189292 11.529597 4.794657 28 C 5.516532 5.054126 6.538650 12.845462 5.653709 29 C 6.208647 5.531368 7.209826 13.931131 6.335994 30 C 5.945518 5.452598 6.688142 13.797029 6.243164 31 C 4.932880 4.895894 5.361835 12.574542 5.461983 32 H 2.099364 2.149293 6.311800 9.590249 1.081614 33 H 3.231099 2.147082 6.148215 12.258991 3.143907 34 H 3.201838 4.964703 1.937980 8.169616 4.325864 35 H 5.080488 6.137182 3.321330 10.944399 6.141039 36 H 6.853736 8.903597 3.348550 7.711435 8.154769 37 H 6.862252 9.081635 4.070837 5.633878 8.060643 38 H 8.054080 10.286624 5.833977 3.487586 9.081648 39 H 6.598441 8.626236 4.888261 3.493139 7.434505 40 H 5.089205 7.160140 2.518058 5.648466 6.162328 41 H 4.207380 4.510713 4.934045 10.724501 4.581886 42 H 7.157944 6.259500 8.283498 14.934048 7.164444 43 H 6.741324 6.134102 7.447119 14.706838 7.016182 44 H 3.253880 3.964115 4.089444 10.979816 4.115340 45 H 2.503602 4.182481 2.757598 9.222753 3.736339 46 H 5.620930 6.929865 2.987808 9.629780 6.638854 47 H 6.624326 7.908857 3.466990 10.530746 7.727020 48 H 6.082199 6.931857 4.177767 11.319930 6.979247 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552562 0.000000 14 C 4.789201 2.543793 1.564304 0.000000 15 C 5.877242 3.914917 2.558624 1.532847 0.000000 16 C 5.440087 2.965327 2.519973 1.503001 2.479399 17 C 7.201083 4.781598 4.814266 3.912139 4.671084 18 C 6.654106 4.379648 4.269153 3.668532 4.344416 19 C 10.347424 8.967265 8.931528 8.917521 9.256038 20 C 7.363533 5.360680 5.283149 4.931261 5.474577 21 C 8.356884 6.405028 6.528722 6.143628 6.764500 22 C 9.233413 7.485453 7.595812 7.341335 7.878821 23 C 9.229299 7.676545 7.630749 7.540172 7.927125 24 C 8.337949 6.830248 6.598508 6.595057 6.865490 25 C 7.362425 5.630376 5.342180 5.233176 5.556342 26 C 3.298424 2.513576 1.523527 2.534455 2.996351 27 C 3.698454 3.578584 2.531648 3.620543 3.664089 28 C 4.368051 4.719046 3.806486 4.768241 4.659181 29 C 4.692134 5.078044 4.349579 5.121794 5.098811 30 C 4.377406 4.391279 3.848008 4.420006 4.640086 31 C 3.687241 3.108498 2.562035 3.122625 3.617298 32 H 3.127963 4.450961 5.212207 6.617686 7.616839 33 H 1.081243 2.861086 3.568693 4.865843 5.897348 34 H 4.335542 2.645416 1.922151 2.490589 3.086366 35 H 4.918208 2.741258 2.168082 1.093867 2.154942 36 H 8.121800 5.739947 5.873588 4.948500 5.670583 37 H 8.604378 6.557605 6.819647 6.309625 7.042770 38 H 10.074183 8.348323 8.558676 8.273506 8.858494 39 H 8.582928 7.287352 6.940350 7.071513 7.207839 40 H 6.806488 5.139075 4.622450 4.606712 4.783146 41 H 3.970074 3.816285 2.721735 3.860953 3.815913 42 H 5.524734 6.125768 5.433381 6.173122 6.063915 43 H 5.035300 5.072338 4.697070 5.094412 5.353369 44 H 2.733557 1.091619 2.187425 2.819833 4.228797 45 H 3.303254 1.091623 2.176916 2.727269 4.170432 46 H 6.043574 4.214328 2.777251 2.166532 1.092312 47 H 6.835094 4.710517 3.511528 2.171883 1.093110 48 H 5.861839 4.238082 2.825266 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539504 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754901 10.299052 6.765068 27 C 4.871048 7.235787 6.555914 10.538423 7.375723 28 C 6.125460 8.527672 7.908388 11.874839 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960237 12.736000 9.093679 31 C 4.524968 6.847029 6.606918 11.493035 7.764077 32 H 6.734771 7.891995 7.003019 8.833050 7.088834 33 H 5.726389 7.627610 7.211634 11.268004 8.068058 34 H 2.449425 4.198630 3.183606 7.107943 3.791402 35 H 2.118423 4.258758 4.329377 9.799962 5.699478 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740045 2.728140 4.582628 2.161683 38 H 6.864454 5.069373 4.647674 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674064 3.406856 40 H 3.775246 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135494 6.279335 9.776350 6.912613 42 H 7.638203 10.049925 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659813 13.627680 9.867902 44 H 3.387550 5.143014 5.010736 9.886203 6.130917 45 H 2.546518 3.913572 3.528520 8.130952 4.476549 46 H 2.764274 4.797626 4.187040 8.566531 5.081485 47 H 2.690364 4.481631 4.391713 9.422117 5.575197 48 H 3.434141 5.704549 5.400860 10.235463 6.522963 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080043 9.037083 7.928976 6.716759 27 C 8.706949 9.616768 9.374744 8.153609 7.066762 28 C 10.089811 11.000318 10.734775 9.492238 8.429263 29 C 10.846836 11.857040 11.718213 10.530611 9.386345 30 C 10.325532 11.435308 11.459010 10.365930 9.133228 31 C 8.970765 10.103969 10.188214 9.146916 7.882896 32 H 7.861706 8.307922 8.037772 7.274589 6.769216 33 H 9.091100 10.051049 10.100857 9.189847 8.135210 34 H 5.119820 6.011379 5.855896 4.737734 3.548390 35 H 6.800499 8.070176 8.399376 7.541774 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287885 37 H 1.085243 2.133268 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410345 6.424799 42 H 11.924512 12.923851 12.756460 11.548458 10.425896 43 H 11.052967 12.214987 12.322070 11.275182 10.009883 44 H 7.096846 8.254941 8.566840 7.787640 6.550962 45 H 5.418775 6.521211 6.821015 6.100082 4.907612 46 H 6.437423 7.422781 7.300734 6.143315 4.914384 47 H 6.772031 7.925775 8.079176 7.113919 5.803917 48 H 7.827761 8.929305 8.928952 7.816105 6.534931 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636807 6.471264 7.242262 7.251097 33 H 3.123089 3.608467 4.018137 4.037107 3.598032 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037041 4.994120 5.048805 4.095583 36 H 7.295107 8.311707 9.598271 10.022411 9.203771 37 H 8.338178 9.148760 10.518070 11.161004 10.515356 38 H 10.058893 10.640911 12.026474 12.853653 12.385879 39 H 8.153807 8.194049 9.479226 10.610478 10.587436 40 H 5.895924 6.129906 7.470287 8.476707 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730385 3.975655 4.912020 4.967100 4.035614 45 H 3.459160 4.487455 5.711460 6.131594 5.426069 46 H 3.320653 3.653166 4.737587 5.443670 5.226036 47 H 4.006116 4.725825 5.640504 5.962569 5.409027 48 H 2.663569 3.188123 3.927914 4.238670 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107717 4.159383 0.000000 34 H 4.433068 4.956634 4.914229 0.000000 35 H 2.824332 7.117140 4.793894 3.491831 0.000000 36 H 7.844006 8.692594 8.555323 5.240099 5.202170 37 H 9.137861 8.320803 9.275928 5.648717 6.813204 38 H 11.038835 9.063671 10.896922 7.035363 8.940032 39 H 9.445045 7.327820 9.457080 5.023234 8.080637 40 H 7.124032 6.406698 7.537752 2.760472 5.623175 41 H 3.368442 5.282095 4.153953 3.166232 4.518357 42 H 3.389593 8.028322 4.804101 6.929048 6.056313 43 H 2.135144 8.044018 4.123754 6.554277 4.566895 44 H 2.794782 5.150979 2.700699 3.634139 2.571252 45 H 4.099364 4.583050 3.797438 2.546985 3.019474 46 H 4.247879 7.381632 6.215928 2.660791 3.061638 47 H 4.429022 8.571906 6.826807 3.898464 2.516651 48 H 3.068105 7.874342 5.718257 3.755445 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308858 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298457 4.957222 4.301648 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212492 8.814388 10.102520 7.348765 5.443096 42 H 11.085500 12.244302 13.925657 11.587178 9.496223 43 H 9.711951 11.159187 13.134124 11.549273 9.234252 44 H 6.034581 7.108878 9.064558 8.301779 6.104174 45 H 4.819510 5.519744 7.341620 6.672068 4.591746 46 H 5.809222 6.874072 8.448876 6.369923 4.033748 47 H 5.372330 6.959540 8.856137 7.532496 5.145957 48 H 6.701108 8.107871 9.919510 8.081789 5.695873 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460745 5.966562 4.515004 0.000000 45 H 4.563333 7.190333 6.075228 1.773788 0.000000 46 H 3.492218 6.400040 6.061605 4.762848 4.396053 47 H 4.894156 6.877871 5.989448 4.917820 4.818021 48 H 3.550429 5.136698 4.551160 4.417389 4.731646 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152713767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3139 758. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000135 -0.000000905 -0.000000707 2 9 -0.000000010 -0.000000166 -0.000000116 3 9 0.000000921 0.000001361 0.000000537 4 8 0.000000300 0.000000392 0.000000115 5 7 -0.000000576 0.000000281 0.000000817 6 7 -0.000000618 0.000000296 0.000000513 7 7 -0.000000743 0.000000854 0.000001166 8 7 0.000000004 -0.000000371 -0.000000398 9 7 -0.000000291 -0.000000170 -0.000000001 10 6 -0.000000918 0.000000558 0.000001160 11 6 -0.000000714 0.000000370 0.000000725 12 6 -0.000000386 -0.000000063 0.000000242 13 6 0.000000071 0.000000155 0.000000059 14 6 0.000000236 -0.000000227 -0.000000358 15 6 0.000000815 -0.000000102 -0.000000571 16 6 0.000000215 -0.000000566 -0.000000401 17 6 -0.000000254 -0.000001062 -0.000000719 18 6 -0.000000075 -0.000000606 -0.000000569 19 6 -0.000000317 -0.000000199 -0.000000151 20 6 -0.000000164 -0.000000558 -0.000000362 21 6 -0.000000356 -0.000000848 -0.000000345 22 6 -0.000000349 -0.000000789 -0.000000362 23 6 -0.000000212 -0.000000365 -0.000000133 24 6 0.000000074 -0.000000099 0.000000019 25 6 0.000000131 -0.000000220 -0.000000225 26 6 0.000000230 0.000000320 0.000000084 27 6 0.000000476 0.000000770 0.000000351 28 6 0.000000712 0.000000964 0.000000415 29 6 0.000000602 0.000000846 0.000000283 30 6 0.000000322 0.000000464 0.000000165 31 6 0.000000251 0.000000207 0.000000088 32 1 -0.000000939 0.000000805 0.000001264 33 1 -0.000000605 0.000000464 0.000000704 34 1 0.000000127 0.000000158 0.000000037 35 1 0.000000124 -0.000000478 -0.000000460 36 1 -0.000000374 -0.000001311 -0.000000846 37 1 -0.000000599 -0.000001137 -0.000000547 38 1 -0.000000647 -0.000000959 -0.000000423 39 1 0.000000215 0.000000235 0.000000026 40 1 0.000000297 0.000000047 -0.000000154 41 1 0.000000563 0.000000886 0.000000346 42 1 0.000000740 0.000001043 0.000000357 43 1 0.000000297 0.000000330 0.000000063 44 1 -0.000000471 -0.000000195 0.000000063 45 1 -0.000000592 -0.000000214 0.000000086 46 1 0.000000854 0.000000087 -0.000000466 47 1 0.000000860 -0.000000344 -0.000000861 48 1 0.000000907 0.000000063 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 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= 6.59D-11 DEPred=-1.82D-12 R=-3.62D+01 Trust test=-3.62D+01 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.81553510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 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D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 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3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.380504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973212 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367686 9.393044 -0.053800 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098568 10.919098 5.979713 7 7 0 2.727756 12.578488 4.577376 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215548 11.981485 10 6 0 3.039443 11.775699 5.626277 11 6 0 1.508607 12.177247 4.271047 12 6 0 -0.112514 10.433354 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452108 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182033 7.279772 8.045879 18 6 0 -0.861745 7.036278 7.768036 19 6 0 2.977921 4.697874 11.268852 20 6 0 0.125392 6.445014 8.681239 21 6 0 -0.112216 6.373143 10.060942 22 6 0 0.817157 5.799515 10.912013 23 6 0 2.015259 5.289618 10.393449 24 6 0 2.268007 5.364666 9.017974 25 6 0 1.329346 5.937612 8.174890 26 6 0 0.057230 9.651101 2.724517 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282521 9.740932 0.652591 29 6 0 0.310024 10.521386 0.047564 30 6 0 -0.809292 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984003 11.826398 6.150801 33 1 0 0.881834 12.566877 3.480837 34 1 0 0.929524 8.011450 5.323503 35 1 0 -2.212379 8.964077 4.134457 36 1 0 -2.732088 7.071791 8.952312 37 1 0 -1.024523 6.785514 10.479747 38 1 0 0.627222 5.750528 11.978820 39 1 0 3.196432 4.971462 8.617811 40 1 0 1.520088 5.990595 7.108876 41 1 0 1.954791 8.699938 2.408056 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602563 11.481859 0.373418 44 1 0 -0.937599 11.088652 4.821833 45 1 0 -0.264826 10.108360 6.138163 46 1 0 -0.464707 6.500489 3.634449 47 1 0 -2.240777 6.497985 3.633348 48 1 0 -1.355307 7.415909 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431360 3.904227 5.598981 2.832829 0.000000 6 N 5.897988 5.201973 6.229329 3.087745 1.348211 7 N 7.617658 5.368582 5.632451 4.462119 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175351 9.030894 10.150122 10 C 7.183255 5.873628 6.196094 4.046334 2.079170 11 C 6.594926 4.059614 5.214797 3.773702 1.345978 12 C 4.082269 3.014364 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527364 4.987028 5.904090 18 C 2.541439 6.340809 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272712 7.996029 9.149155 20 C 3.980823 7.627109 9.487870 4.765583 6.028471 21 C 4.697831 8.716328 10.843326 6.088781 7.024705 22 C 6.071533 9.943521 11.643309 6.976336 7.934518 23 C 6.761467 10.213690 11.229752 6.781303 7.979720 24 C 6.292359 9.306080 9.926472 5.622814 7.116209 25 C 4.977434 7.985134 8.984959 4.484013 6.091863 26 C 5.256063 2.374137 3.622685 2.353699 3.021112 27 C 6.417410 3.623392 2.346040 2.642861 3.658165 28 C 7.585881 4.077848 1.340745 4.028136 4.679485 29 C 7.827602 3.615557 2.348916 4.940199 5.158388 30 C 6.911244 2.342795 3.606130 4.791650 4.725796 31 C 5.591024 1.354064 4.064782 3.681010 3.695385 32 H 7.961154 6.948734 6.857898 4.775336 3.121048 33 H 6.793467 3.460635 4.977413 4.253111 2.136264 34 H 4.123363 4.779631 5.735198 0.975462 3.193157 35 H 2.838203 2.280769 6.221134 3.353831 4.118529 36 H 2.449561 7.230838 10.606883 6.051084 6.828120 37 H 4.422072 8.723773 11.369341 6.589995 7.276444 38 H 6.770049 10.806069 12.691773 7.998586 8.785122 39 H 7.118074 9.748720 9.769035 5.809879 7.443320 40 H 4.919146 7.364785 7.974899 3.631088 5.590387 41 H 6.557860 4.511602 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127529 43 H 7.349190 2.553719 4.506500 5.761040 5.458657 44 H 4.156930 2.309378 6.129584 3.357636 2.073869 45 H 3.483350 3.833424 6.766255 2.730057 2.039104 46 H 4.209360 4.649949 5.476542 2.608508 5.161662 47 H 3.466510 4.391131 6.573763 3.933046 5.952801 48 H 4.608318 3.474439 4.879196 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401533 0.000000 9 N 9.149611 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902630 0.000000 11 C 2.202393 1.319529 5.646976 11.309425 2.083591 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299056 4.401204 2.971501 10.015629 4.285088 14 C 4.598567 5.887867 2.477497 10.048368 5.715636 15 C 5.728483 6.915864 3.170396 10.356443 6.767158 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986425 8.013298 2.305159 7.757095 7.302852 18 C 5.199792 7.333548 1.377326 6.859996 6.501423 19 C 8.212909 10.341301 6.483990 1.162038 9.051963 20 C 5.586510 7.825184 2.460863 5.391117 6.800050 21 C 6.496899 8.754499 3.730216 4.829993 7.667256 22 C 7.223553 9.472724 4.874597 3.508028 8.282048 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333360 8.483485 4.247803 3.510765 7.293837 25 C 5.497791 7.681074 2.867048 4.833027 6.595689 26 C 4.046130 4.374288 4.428894 11.355116 4.672015 27 C 4.424977 4.466753 5.189292 11.529598 4.794667 28 C 5.516542 5.054144 6.538650 12.845462 5.653725 29 C 6.208659 5.531392 7.209826 13.931132 6.336014 30 C 5.945528 5.452621 6.688143 13.797032 6.243182 31 C 4.932886 4.895911 5.361836 12.574546 5.461996 32 H 2.099364 2.149293 6.311787 9.590235 1.081614 33 H 3.231099 2.147082 6.148219 12.258994 3.143907 34 H 3.201826 4.964694 1.937981 8.169619 4.325852 35 H 5.080485 6.137189 3.321331 10.944401 6.141040 36 H 6.853710 8.903577 3.348550 7.711437 8.154742 37 H 6.862253 9.081638 4.070841 5.633877 8.060641 38 H 8.054084 10.286625 5.833979 3.487585 9.081646 39 H 6.598427 8.626217 4.888259 3.493139 7.434485 40 H 5.089184 7.160119 2.518054 5.648465 6.162302 41 H 4.207383 4.510718 4.934045 10.724501 4.581891 42 H 7.157958 6.259526 8.283498 14.934049 7.164466 43 H 6.741335 6.134127 7.447121 14.706842 7.016201 44 H 3.253881 3.964114 4.089458 10.979835 4.115340 45 H 2.503604 4.182481 2.757608 9.222775 3.736341 46 H 5.620920 6.929864 2.987798 9.629765 6.638847 47 H 6.624317 7.908858 3.466985 10.530736 7.727015 48 H 6.082192 6.931861 4.177761 11.319918 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789204 2.543793 1.564305 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965326 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654101 4.379652 4.269154 3.668531 4.344413 19 C 10.347424 8.967278 8.931532 8.917521 9.256028 20 C 7.363530 5.360689 5.283152 4.931260 5.474571 21 C 8.356888 6.405042 6.528728 6.143630 6.764494 22 C 9.233418 7.485469 7.595818 7.341336 7.878813 23 C 9.229298 7.676557 7.630753 7.540171 7.927116 24 C 8.337941 6.830255 6.598509 6.595055 6.865481 25 C 7.362416 5.630380 5.342180 5.233174 5.556334 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368063 4.719046 3.806485 4.768240 4.659180 29 C 4.692151 5.078043 4.349578 5.121793 5.098810 30 C 4.377424 4.391278 3.848007 4.420006 4.640086 31 C 3.687256 3.108496 2.562034 3.122625 3.617299 32 H 3.127964 4.450961 5.212205 6.617680 7.616832 33 H 1.081243 2.861085 3.568696 4.865851 5.897357 34 H 4.335535 2.645418 1.922151 2.490588 3.086362 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121786 5.739940 5.873585 4.948500 5.670586 37 H 8.604388 6.557623 6.819657 6.309629 7.042766 38 H 10.074191 8.348341 8.558685 8.273508 8.858486 39 H 8.582916 7.287356 6.940349 7.071509 7.207829 40 H 6.806473 5.139074 4.622446 4.606708 4.783139 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524751 6.125767 5.433380 6.173121 6.063914 43 H 5.035320 5.072336 4.697069 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176916 2.727264 4.170428 46 H 6.043576 4.214328 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761359 2.484649 3.718514 1.401197 26 C 3.860869 6.241345 5.754902 10.299055 6.765070 27 C 4.871047 7.235785 6.555913 10.538423 7.375724 28 C 6.125459 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549410 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524967 6.847027 6.606919 11.493038 7.764080 32 H 6.734757 7.891966 7.002997 8.833034 7.088814 33 H 5.726392 7.627606 7.211635 11.268006 8.068060 34 H 2.449424 4.198627 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775244 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659814 13.627683 9.867904 44 H 3.387558 5.143021 5.010749 9.886222 6.130933 45 H 2.546513 3.913563 3.528524 8.130973 4.476562 46 H 2.764272 4.797625 4.187033 8.566516 5.081474 47 H 2.690366 4.481637 4.391712 9.422108 5.575192 48 H 3.434141 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080049 9.037086 7.928976 6.716758 27 C 8.706953 9.616772 9.374745 8.153607 7.066759 28 C 10.089815 11.000321 10.734776 9.492235 8.429259 29 C 10.846840 11.857044 11.718215 10.530609 9.386342 30 C 10.325538 11.435314 11.459013 10.365929 9.133226 31 C 8.970771 10.103975 10.188217 9.146916 7.882894 32 H 7.861692 8.307910 8.037755 7.274565 6.769190 33 H 9.091109 10.051057 10.100859 9.189843 8.135205 34 H 5.119824 6.011383 5.855898 4.737734 3.548390 35 H 6.800503 8.070180 8.399377 7.541774 6.166717 36 H 2.929318 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683343 7.410342 6.424796 42 H 11.924516 12.923855 12.756461 11.548455 10.425892 43 H 11.052974 12.214993 12.322074 11.275181 10.009881 44 H 7.096869 8.254964 8.566859 7.787652 6.550973 45 H 5.418794 6.521232 6.821035 6.100097 4.907624 46 H 6.437412 7.422767 7.300720 6.143302 4.914372 47 H 6.772025 7.925767 8.079168 7.113912 5.803912 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636818 6.471282 7.242284 7.251116 33 H 3.123099 3.608472 4.018146 4.037123 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311704 9.598269 10.022409 9.203769 37 H 8.338187 9.148766 10.518077 11.161012 10.515365 38 H 10.058900 10.640916 12.026479 12.853660 12.385887 39 H 8.153804 8.194044 9.479221 10.610473 10.587432 40 H 5.895918 6.129900 7.470280 8.476700 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504162 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914225 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844003 8.692561 8.555316 5.240097 5.202169 37 H 9.137870 8.320794 9.275942 5.648723 6.813211 38 H 11.038843 9.063663 10.896934 7.035368 8.940036 39 H 9.445042 7.327794 9.457072 5.023233 8.080635 40 H 7.124027 6.406667 7.537740 2.760467 5.623172 41 H 3.368442 5.282101 4.153952 3.166232 4.518356 42 H 3.389593 8.028347 4.804118 6.929047 6.056312 43 H 2.135144 8.044039 4.123777 6.554276 4.566894 44 H 2.794775 5.150979 2.700695 3.634143 2.571259 45 H 4.099359 4.583052 3.797436 2.546993 3.019467 46 H 4.247883 7.381623 6.215935 2.660787 3.061638 47 H 4.429021 8.571898 6.826816 3.898462 2.516650 48 H 3.068106 7.874338 5.718268 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814394 10.102524 7.348759 5.443089 42 H 11.085497 12.244310 13.925663 11.587172 9.496216 43 H 9.711948 11.159197 13.134133 11.549270 9.234247 44 H 6.034585 7.108906 9.064585 8.301788 6.104177 45 H 4.819498 5.519764 7.341643 6.672082 4.591752 46 H 5.809222 6.874062 8.448862 6.369910 4.033738 47 H 5.372338 6.959534 8.856128 7.532488 5.145954 48 H 6.701111 8.107868 9.919503 8.081776 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492219 6.400043 6.061608 4.762852 4.396052 47 H 4.894153 6.877867 5.989447 4.917825 4.818017 48 H 3.550423 5.136696 4.551162 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153070563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000023 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000118 -0.000001066 -0.000000796 2 9 -0.000000043 -0.000000126 -0.000000147 3 9 0.000000891 0.000001379 0.000000544 4 8 0.000000039 0.000000287 0.000000239 5 7 -0.000000383 -0.000000059 0.000000716 6 7 -0.000000935 0.000000546 0.000000627 7 7 -0.000000438 0.000000748 0.000001060 8 7 -0.000000001 -0.000000285 -0.000000469 9 7 -0.000000341 -0.000000116 -0.000000057 10 6 -0.000000949 0.000000585 0.000001007 11 6 -0.000000925 0.000000537 0.000001036 12 6 -0.000000373 0.000000039 0.000000282 13 6 0.000000153 0.000000134 -0.000000039 14 6 0.000000290 -0.000000244 -0.000000319 15 6 0.000000809 -0.000000114 -0.000000561 16 6 0.000000226 -0.000000540 -0.000000409 17 6 -0.000000314 -0.000001025 -0.000000581 18 6 -0.000000116 -0.000000609 -0.000000633 19 6 -0.000000105 -0.000000370 0.000000057 20 6 -0.000000155 -0.000000578 -0.000000311 21 6 -0.000000407 -0.000000836 -0.000000302 22 6 -0.000000416 -0.000000738 -0.000000358 23 6 -0.000000264 -0.000000315 -0.000000179 24 6 0.000000073 -0.000000099 -0.000000058 25 6 0.000000125 -0.000000215 -0.000000293 26 6 0.000000381 0.000000351 0.000000115 27 6 0.000000446 0.000000771 0.000000321 28 6 0.000000722 0.000000924 0.000000419 29 6 0.000000640 0.000000874 0.000000267 30 6 0.000000323 0.000000488 0.000000115 31 6 0.000000252 0.000000126 0.000000118 32 1 -0.000000974 0.000000802 0.000001226 33 1 -0.000000629 0.000000493 0.000000677 34 1 0.000000233 0.000000190 -0.000000078 35 1 0.000000159 -0.000000460 -0.000000437 36 1 -0.000000354 -0.000001325 -0.000000833 37 1 -0.000000601 -0.000001097 -0.000000573 38 1 -0.000000640 -0.000000938 -0.000000385 39 1 0.000000241 0.000000198 0.000000004 40 1 0.000000269 0.000000041 -0.000000188 41 1 0.000000562 0.000000891 0.000000332 42 1 0.000000734 0.000001047 0.000000368 43 1 0.000000290 0.000000347 0.000000055 44 1 -0.000000418 -0.000000263 0.000000166 45 1 -0.000000533 -0.000000176 0.000000102 46 1 0.000000832 0.000000102 -0.000000486 47 1 0.000000848 -0.000000361 -0.000000842 48 1 0.000000894 0.000000055 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000047 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= -3.05D-11 DEPred=-6.38D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.70407020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 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0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.531210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961951 7.973192 6.686259 2 9 0 -2.017047 10.803562 2.800271 3 9 0 2.367685 9.393051 -0.053800 4 8 0 1.083264 8.432199 4.456981 5 7 0 1.115170 11.191249 5.098507 6 7 0 2.098570 10.919087 5.979713 7 7 0 2.727758 12.578481 4.577379 8 7 0 -0.485002 7.382053 6.489155 9 7 0 3.758853 4.215572 11.981492 10 6 0 3.039446 11.775687 5.626277 11 6 0 1.508605 12.177244 4.271055 12 6 0 -0.112514 10.433348 5.107236 13 6 0 -0.056902 9.194239 4.173444 14 6 0 -1.349255 8.335512 4.372088 15 6 0 -1.353001 7.109449 3.452101 16 6 0 -1.469538 7.890076 5.802518 17 6 0 -2.182038 7.279756 8.045872 18 6 0 -0.861748 7.036271 7.768031 19 6 0 2.977924 4.697892 11.268857 20 6 0 0.125391 6.445013 8.681237 21 6 0 -0.112209 6.373162 10.060942 22 6 0 0.817165 5.799540 10.912016 23 6 0 2.015261 5.289629 10.393451 24 6 0 2.268002 5.364658 9.017974 25 6 0 1.329340 5.937598 8.174887 26 6 0 0.057230 9.651102 2.724519 27 6 0 1.174573 9.305667 1.964306 28 6 0 1.282521 9.740938 0.652592 29 6 0 0.310025 10.521398 0.047569 30 6 0 -0.809290 10.873668 0.794007 31 6 0 -0.914874 10.437474 2.104079 32 1 0 3.984008 11.826383 6.150797 33 1 0 0.881830 12.566879 3.480849 34 1 0 0.929523 8.011443 5.323499 35 1 0 -2.212380 8.964074 4.134456 36 1 0 -2.732093 7.071770 8.952303 37 1 0 -1.024511 6.785545 10.479746 38 1 0 0.627236 5.750569 11.978824 39 1 0 3.196422 4.971442 8.617811 40 1 0 1.520075 5.990566 7.108871 41 1 0 1.954789 8.699937 2.408053 42 1 0 0.430106 10.843382 -0.980659 43 1 0 -1.602559 11.481873 0.373426 44 1 0 -0.937598 11.088647 4.821840 45 1 0 -0.264824 10.108351 6.138167 46 1 0 -0.464710 6.500486 3.634442 47 1 0 -2.240780 6.497984 3.633339 48 1 0 -1.355307 7.415911 2.403188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431368 3.904225 5.598980 2.832830 0.000000 6 N 5.897998 5.201971 6.229325 3.087745 1.348211 7 N 7.617667 5.368577 5.632445 4.462119 2.190075 8 N 2.554128 5.259444 7.415673 2.773445 4.359406 9 N 9.344968 12.690842 13.175352 9.030891 10.150104 10 C 7.183265 5.873624 6.196087 4.046333 2.079170 11 C 6.594933 4.059610 5.214798 3.773705 1.345978 12 C 4.082276 3.014365 5.819785 2.420188 1.442809 13 C 4.030447 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435919 3.841394 15 C 3.714102 3.809502 5.599078 2.948701 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527365 4.987029 5.904093 18 C 2.541438 6.340808 8.784344 4.085920 5.319624 19 C 8.185959 11.573500 12.272712 7.996026 9.149139 20 C 3.980823 7.627106 9.487870 4.765581 6.028463 21 C 4.697831 8.716318 10.843321 6.088774 7.024684 22 C 6.071533 9.943510 11.643305 6.976329 7.934495 23 C 6.761467 10.213685 11.229752 6.781301 7.979706 24 C 6.292358 9.306082 9.926479 5.622817 7.116207 25 C 4.977433 7.985137 8.984966 4.484018 6.091866 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827604 3.615557 2.348916 4.940199 5.158385 30 C 6.911247 2.342795 3.606130 4.791650 4.725793 31 C 5.591027 1.354064 4.064782 3.681009 3.695383 32 H 7.961165 6.948730 6.857887 4.775333 3.121048 33 H 6.793472 3.460630 4.977418 4.253115 2.136264 34 H 4.123366 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280772 6.221134 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051085 6.828125 37 H 4.422073 8.723757 11.369331 6.589984 7.276414 38 H 6.770050 10.806055 12.691765 7.998577 8.785092 39 H 7.118073 9.748726 9.769046 5.809886 7.443326 40 H 4.919144 7.364795 7.974911 3.631102 5.590404 41 H 6.557861 4.511602 2.590678 2.242620 3.761667 42 H 8.861471 4.503951 2.591667 5.984008 6.127527 43 H 7.349194 2.553719 4.506500 5.761040 5.458654 44 H 4.156936 2.309378 6.129585 3.357636 2.073868 45 H 3.483361 3.833426 6.766255 2.730057 2.039104 46 H 4.209355 4.649952 5.476543 2.608507 5.161663 47 H 3.466504 4.391134 6.573763 3.933045 5.952802 48 H 4.608315 3.474443 4.879194 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409647 6.401529 0.000000 9 N 9.149591 11.217054 7.629068 0.000000 10 C 1.320578 1.357134 5.698273 9.902608 0.000000 11 C 2.202392 1.319530 5.646972 11.309407 2.083590 12 C 2.426118 3.598539 3.370289 10.045079 3.464986 13 C 3.299056 4.401203 2.971499 10.015624 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170400 10.356452 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986431 8.013303 2.305160 7.757095 7.302858 18 C 5.199791 7.333546 1.377326 6.859996 6.501422 19 C 8.212891 10.341283 6.483990 1.162038 9.051943 20 C 5.586502 7.825176 2.460863 5.391117 6.800043 21 C 6.496877 8.754477 3.730214 4.829993 7.667233 22 C 7.223529 9.472699 4.874596 3.508028 8.282022 23 C 7.153938 9.352096 5.086559 2.591445 8.114423 24 C 6.333358 8.483484 4.247805 3.510765 7.293836 25 C 5.497794 7.681078 2.867051 4.833027 6.595693 26 C 4.046128 4.374284 4.428892 11.355112 4.672010 27 C 4.424974 4.466749 5.189291 11.529597 4.794662 28 C 5.516538 5.054138 6.538650 12.845461 5.653718 29 C 6.208654 5.531384 7.209826 13.931130 6.336005 30 C 5.945524 5.452613 6.688142 13.797028 6.243175 31 C 4.932883 4.895906 5.361835 12.574541 5.461990 32 H 2.099364 2.149293 6.311783 9.590211 1.081614 33 H 3.231099 2.147082 6.148216 12.258978 3.143907 34 H 3.201825 4.964693 1.937980 8.169615 4.325850 35 H 5.080487 6.137189 3.321330 10.944399 6.141040 36 H 6.853718 8.903584 3.348550 7.711436 8.154750 37 H 6.862223 9.081606 4.070836 5.633878 8.060610 38 H 8.054051 10.286592 5.833976 3.487585 9.081611 39 H 6.598433 8.626226 4.888262 3.493139 7.434492 40 H 5.089202 7.160138 2.518059 5.648465 6.162321 41 H 4.207382 4.510716 4.934045 10.724500 4.581887 42 H 7.157952 6.259517 8.283498 14.934048 7.164457 43 H 6.741331 6.134119 7.447120 14.706838 7.016194 44 H 3.253880 3.964114 4.089452 10.979819 4.115340 45 H 2.503604 4.182481 2.757602 9.222758 3.736341 46 H 5.620920 6.929863 2.987802 9.629775 6.638845 47 H 6.624318 7.908857 3.466991 10.530749 7.727013 48 H 6.082191 6.931857 4.177764 11.319926 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781596 4.814265 3.912139 4.671085 18 C 6.654098 4.379648 4.269152 3.668531 4.344415 19 C 10.347408 8.967265 8.931528 8.917521 9.256036 20 C 7.363522 5.360680 5.283150 4.931260 5.474576 21 C 8.356866 6.405023 6.528719 6.143628 6.764500 22 C 9.233394 7.485449 7.595809 7.341334 7.878821 23 C 9.229284 7.676545 7.630749 7.540171 7.927123 24 C 8.337941 6.830253 6.598511 6.595057 6.865487 25 C 7.362420 5.630381 5.342183 5.233177 5.556338 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578585 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806485 4.768241 4.659180 29 C 4.692148 5.078043 4.349579 5.121794 5.098812 30 C 4.377420 4.391278 3.848008 4.420007 4.640089 31 C 3.687253 3.108497 2.562035 3.122627 3.617301 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335536 2.645417 1.922152 2.490589 3.086364 35 H 4.918217 2.741260 2.168083 1.093866 2.154941 36 H 8.121790 5.739943 5.873586 4.948500 5.670586 37 H 8.604357 6.557597 6.819642 6.309623 7.042771 38 H 10.074159 8.348316 8.558672 8.273505 8.858494 39 H 8.582925 7.287359 6.940355 7.071514 7.207835 40 H 6.806491 5.139086 4.622457 4.606714 4.783141 41 H 3.970079 3.816287 2.721735 3.860952 3.815909 42 H 5.524748 6.125767 5.433381 6.173122 6.063916 43 H 5.035315 5.072336 4.697070 5.094414 5.353374 44 H 2.733554 1.091619 2.187425 2.819839 4.228802 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799679 24 C 5.539504 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754901 10.299052 6.765068 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867106 8.209152 7.960238 12.735999 9.093679 31 C 4.524968 6.847028 6.606918 11.493034 7.764077 32 H 6.734758 7.891974 7.002997 8.833013 7.088807 33 H 5.726392 7.627607 7.211631 11.267992 8.068053 34 H 2.449425 4.198629 3.183606 7.107942 3.791402 35 H 2.118423 4.258758 4.329377 9.799961 5.699479 36 H 3.490676 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775247 4.030586 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511048 8.766984 8.659814 13.627679 9.867902 44 H 3.387557 5.143021 5.010743 9.886207 6.130923 45 H 2.546515 3.913566 3.528519 8.130957 4.476551 46 H 2.764271 4.797624 4.187036 8.566526 5.081480 47 H 2.690367 4.481637 4.391716 9.422120 5.575199 48 H 3.434142 5.704551 5.400859 10.235458 6.522960 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080041 9.037083 7.928979 6.716762 27 C 8.706946 9.616766 9.374743 8.153612 7.066765 28 C 10.089808 11.000315 10.734775 9.492240 8.429265 29 C 10.846833 11.857038 11.718213 10.530614 9.386348 30 C 10.325529 11.435306 11.459010 10.365932 9.133231 31 C 8.970762 10.103966 10.188213 9.146918 7.882899 32 H 7.861670 8.307883 8.037738 7.274563 6.769194 33 H 9.091088 10.051034 10.100847 9.189843 8.135209 34 H 5.119818 6.011377 5.855895 4.737736 3.548394 35 H 6.800499 8.070176 8.399376 7.541775 6.166719 36 H 2.929322 4.249268 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056703 8.683343 7.410347 6.424802 42 H 11.924509 12.923848 12.756460 11.548461 10.425899 43 H 11.052965 12.214985 12.322070 11.275184 10.009886 44 H 7.096848 8.254943 8.566845 7.787648 6.550972 45 H 5.418772 6.521210 6.821020 6.100092 4.907623 46 H 6.437420 7.422776 7.300729 6.143309 4.914377 47 H 6.772037 7.925780 8.079179 7.113919 5.803917 48 H 7.827759 8.929303 8.928948 7.816099 6.534926 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636811 6.471272 7.242274 7.251108 33 H 3.123100 3.608477 4.018150 4.037123 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022411 9.203771 37 H 8.338173 9.148755 10.518065 11.161000 10.515351 38 H 10.058889 10.640906 12.026470 12.853649 12.385874 39 H 8.153811 8.194053 9.479231 10.610483 10.587441 40 H 5.895930 6.129912 7.470292 8.476713 8.315536 41 H 2.146066 1.082847 2.148783 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653169 4.737591 5.443676 5.226043 47 H 4.006115 4.725822 5.640501 5.962568 5.409027 48 H 2.663567 3.188116 3.927909 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956618 4.914227 0.000000 35 H 2.824334 7.117139 4.793907 3.491831 0.000000 36 H 7.844006 8.692571 8.555319 5.240099 5.202170 37 H 9.137856 8.320764 9.275911 5.648713 6.813203 38 H 11.038830 9.063627 10.896903 7.035359 8.940031 39 H 9.445049 7.327800 9.457081 5.023239 8.080638 40 H 7.124038 6.406686 7.537758 2.760480 5.623177 41 H 3.368442 5.282095 4.153959 3.166232 4.518355 42 H 3.389593 8.028335 4.804118 6.929048 6.056313 43 H 2.135144 8.044031 4.123773 6.554277 4.566896 44 H 2.794776 5.150979 2.700694 3.634142 2.571260 45 H 4.099360 4.583052 3.797436 2.546992 3.019471 46 H 4.247886 7.381619 6.215938 2.660788 3.061638 47 H 4.429022 8.571897 6.826817 3.898464 2.516649 48 H 3.068108 7.874332 5.718269 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814383 10.102516 7.348770 5.443102 42 H 11.085499 12.244298 13.925653 11.587182 9.496228 43 H 9.711951 11.159182 13.134120 11.549278 9.234258 44 H 6.034587 7.108878 9.064557 8.301790 6.104187 45 H 4.819502 5.519735 7.341615 6.672083 4.591763 46 H 5.809220 6.874069 8.448872 6.369916 4.033739 47 H 5.372337 6.959547 8.856144 7.532494 5.145953 48 H 6.701111 8.107872 9.919509 8.081782 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400046 6.061612 4.762852 4.396053 47 H 4.894152 6.877869 5.989450 4.917825 4.818020 48 H 3.550419 5.136698 4.551166 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0155116829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000026 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000098 -0.000000956 -0.000000744 2 9 -0.000000035 -0.000000187 -0.000000085 3 9 0.000000872 0.000001366 0.000000581 4 8 0.000000313 0.000000399 0.000000074 5 7 -0.000000663 0.000000557 0.000000615 6 7 -0.000000499 0.000000103 0.000000705 7 7 -0.000001234 0.000000730 0.000001228 8 7 0.000000169 -0.000000460 -0.000000174 9 7 -0.000000181 -0.000000254 0.000000098 10 6 -0.000000724 0.000000696 0.000001129 11 6 -0.000000416 0.000000406 0.000000464 12 6 -0.000000401 -0.000000024 0.000000208 13 6 0.000000140 -0.000000075 0.000000131 14 6 0.000000258 -0.000000232 -0.000000408 15 6 0.000000717 -0.000000093 -0.000000559 16 6 -0.000000097 -0.000000434 -0.000000551 17 6 -0.000000098 -0.000001037 -0.000000746 18 6 -0.000000097 -0.000000693 -0.000000370 19 6 -0.000000316 -0.000000181 -0.000000144 20 6 -0.000000125 -0.000000557 -0.000000418 21 6 -0.000000417 -0.000000786 -0.000000549 22 6 -0.000000555 -0.000000711 -0.000000296 23 6 -0.000000109 -0.000000424 -0.000000178 24 6 0.000000038 -0.000000036 -0.000000217 25 6 0.000000013 -0.000000172 -0.000000137 26 6 0.000000185 0.000000440 0.000000144 27 6 0.000000586 0.000000745 0.000000248 28 6 0.000000692 0.000001035 0.000000292 29 6 0.000000539 0.000000833 0.000000380 30 6 0.000000422 0.000000409 0.000000169 31 6 0.000000192 0.000000302 -0.000000087 32 1 -0.000000941 0.000000788 0.000001296 33 1 -0.000000550 0.000000389 0.000000817 34 1 0.000000117 0.000000176 0.000000069 35 1 0.000000131 -0.000000395 -0.000000466 36 1 -0.000000342 -0.000001303 -0.000000878 37 1 -0.000000588 -0.000001148 -0.000000541 38 1 -0.000000651 -0.000000977 -0.000000335 39 1 0.000000249 0.000000214 0.000000030 40 1 0.000000313 0.000000037 -0.000000125 41 1 0.000000606 0.000000860 0.000000396 42 1 0.000000741 0.000001021 0.000000410 43 1 0.000000328 0.000000292 0.000000097 44 1 -0.000000589 -0.000000191 0.000000097 45 1 -0.000000586 -0.000000305 0.000000171 46 1 0.000000899 0.000000079 -0.000000472 47 1 0.000000892 -0.000000319 -0.000000836 48 1 0.000000901 0.000000069 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000552 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 0.000000049 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= 6.82D-12 DEPred=-5.53D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.64085714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 -0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.835401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973213 6.686269 2 9 0 -2.017049 10.803556 2.800265 3 9 0 2.367687 9.393044 -0.053799 4 8 0 1.083267 8.432207 4.456986 5 7 0 1.115169 11.191258 5.098501 6 7 0 2.098569 10.919101 5.979708 7 7 0 2.727753 12.578493 4.577372 8 7 0 -0.485001 7.382058 6.489160 9 7 0 3.758845 4.215541 11.981484 10 6 0 3.039442 11.775703 5.626272 11 6 0 1.508604 12.177250 4.271044 12 6 0 -0.112514 10.433356 5.107232 13 6 0 -0.056900 9.194243 4.173446 14 6 0 -1.349253 8.335516 4.372092 15 6 0 -1.352997 7.109450 3.452110 16 6 0 -1.469535 7.890086 5.802524 17 6 0 -2.182033 7.279773 8.045880 18 6 0 -0.861745 7.036279 7.768037 19 6 0 2.977919 4.697869 11.268851 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112216 6.373142 10.060943 22 6 0 0.817157 5.799513 10.912013 23 6 0 2.015258 5.289614 10.393449 24 6 0 2.268006 5.364664 9.017974 25 6 0 1.329345 5.937611 8.174890 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305666 1.964307 28 6 0 1.282523 9.740931 0.652592 29 6 0 0.310024 10.521385 0.047565 30 6 0 -0.809291 10.873656 0.794001 31 6 0 -0.914875 10.437468 2.104075 32 1 0 3.984003 11.826404 6.150794 33 1 0 0.881829 12.566879 3.480835 34 1 0 0.929525 8.011451 5.323504 35 1 0 -2.212378 8.964076 4.134458 36 1 0 -2.732088 7.071792 8.952313 37 1 0 -1.024522 6.785513 10.479748 38 1 0 0.627221 5.750525 11.978820 39 1 0 3.196430 4.971458 8.617810 40 1 0 1.520087 5.990594 7.108876 41 1 0 1.954793 8.699939 2.408058 42 1 0 0.430104 10.843364 -0.980664 43 1 0 -1.602562 11.481857 0.373417 44 1 0 -0.937599 11.088653 4.821832 45 1 0 -0.264826 10.108363 6.138164 46 1 0 -0.464705 6.500488 3.634453 47 1 0 -2.240776 6.497985 3.633350 48 1 0 -1.355304 7.415908 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431361 3.904227 5.598979 2.832829 0.000000 6 N 5.897990 5.201973 6.229324 3.087744 1.348211 7 N 7.617658 5.368581 5.632448 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359413 9 N 9.344968 12.690850 13.175351 9.030894 10.150128 10 C 7.183257 5.873627 6.196090 4.046335 2.079170 11 C 6.594926 4.059613 5.214795 3.773703 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321451 9.527364 4.987028 5.904092 18 C 2.541439 6.340809 8.784344 4.085921 5.319630 19 C 8.185959 11.573507 12.272711 7.996030 9.149162 20 C 3.980823 7.627110 9.487870 4.765583 6.028475 21 C 4.697831 8.716329 10.843326 6.088781 7.024709 22 C 6.071532 9.943522 11.643309 6.976337 7.934523 23 C 6.761467 10.213691 11.229751 6.781304 7.979726 24 C 6.292358 9.306081 9.926472 5.622814 7.116214 25 C 4.977434 7.985134 8.984959 4.484013 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961156 6.948733 6.857893 4.775336 3.121048 33 H 6.793466 3.460633 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280769 6.221134 3.353831 4.118530 36 H 2.449561 7.230839 10.606883 6.051085 6.828122 37 H 4.422072 8.723774 11.369341 6.589995 7.276447 38 H 6.770049 10.806071 12.691773 7.998587 8.785128 39 H 7.118074 9.748721 9.769034 5.809879 7.443325 40 H 4.919145 7.364785 7.974898 3.631089 5.590391 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156930 2.309378 6.129583 3.357636 2.073869 45 H 3.483351 3.833425 6.766255 2.730057 2.039105 46 H 4.209359 4.649949 5.476543 2.608508 5.161662 47 H 3.466511 4.391130 6.573764 3.933046 5.952801 48 H 4.608319 3.474439 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149619 11.217085 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902641 0.000000 11 C 2.202393 1.319529 5.646978 11.309433 2.083591 12 C 2.426119 3.598539 3.370296 10.045098 3.464986 13 C 3.299055 4.401204 2.971501 10.015630 4.285088 14 C 4.598567 5.887867 2.477496 10.048368 5.715637 15 C 5.728482 6.915864 3.170395 10.356441 6.767158 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986429 8.013301 2.305159 7.757095 7.302856 18 C 5.199797 7.333552 1.377326 6.859996 6.501428 19 C 8.212917 10.341311 6.483990 1.162038 9.051973 20 C 5.586515 7.825189 2.460862 5.391117 6.800057 21 C 6.496906 8.754505 3.730216 4.829993 7.667263 22 C 7.223561 9.472731 4.874597 3.508029 8.282057 23 C 7.153961 9.352120 5.086559 2.591445 8.114448 24 C 6.333367 8.483493 4.247802 3.510765 7.293846 25 C 5.497797 7.681081 2.867048 4.833027 6.595696 26 C 4.046128 4.374286 4.428894 11.355116 4.672012 27 C 4.424973 4.466751 5.189292 11.529598 4.794664 28 C 5.516537 5.054141 6.538650 12.845462 5.653721 29 C 6.208655 5.531389 7.209826 13.931133 6.336010 30 C 5.945526 5.452618 6.688143 13.797033 6.243179 31 C 4.932885 4.895909 5.361837 12.574547 5.461994 32 H 2.099364 2.149293 6.311790 9.590248 1.081614 33 H 3.231099 2.147082 6.148221 12.259001 3.143907 34 H 3.201827 4.964696 1.937981 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944401 6.141040 36 H 6.853715 8.903580 3.348550 7.711437 8.154746 37 H 6.862259 9.081643 4.070840 5.633877 8.060647 38 H 8.054091 10.286634 5.833979 3.487586 9.081655 39 H 6.598434 8.626226 4.888259 3.493139 7.434494 40 H 5.089188 7.160125 2.518054 5.648465 6.162309 41 H 4.207379 4.510717 4.934045 10.724501 4.581888 42 H 7.157954 6.259523 8.283498 14.934050 7.164462 43 H 6.741333 6.134124 7.447121 14.706843 7.016199 44 H 3.253881 3.964113 4.089459 10.979839 4.115340 45 H 2.503606 4.182481 2.757610 9.222779 3.736341 46 H 5.620919 6.929865 2.987797 9.629760 6.638847 47 H 6.624317 7.908858 3.466984 10.530733 7.727015 48 H 6.082190 6.931860 4.177760 11.319915 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671085 18 C 6.654104 4.379654 4.269154 3.668531 4.344412 19 C 10.347431 8.967282 8.931533 8.917520 9.256025 20 C 7.363534 5.360691 5.283153 4.931260 5.474569 21 C 8.356893 6.405044 6.528729 6.143630 6.764493 22 C 9.233423 7.485471 7.595819 7.341336 7.878811 23 C 9.229304 7.676560 7.630754 7.540171 7.927113 24 C 8.337947 6.830258 6.598509 6.595054 6.865478 25 C 7.362421 5.630383 5.342180 5.233173 5.556331 26 C 3.298432 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719046 3.806485 4.768241 4.659180 29 C 4.692148 5.078043 4.349578 5.121793 5.098811 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687254 3.108497 2.562035 3.122625 3.617299 32 H 3.127964 4.450961 5.212205 6.617681 7.616832 33 H 1.081243 2.861085 3.568697 4.865851 5.897356 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604392 6.557625 6.819657 6.309629 7.042764 38 H 10.074197 8.348344 8.558686 8.273508 8.858484 39 H 8.582923 7.287359 6.940349 7.071508 7.207826 40 H 6.806477 5.139076 4.622446 4.606707 4.783136 41 H 3.970074 3.816285 2.721735 3.860953 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063914 43 H 5.035317 5.072337 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043576 4.214328 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754902 10.299056 6.765070 27 C 4.871047 7.235786 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549411 30 C 5.867104 8.209151 7.960238 12.736003 9.093681 31 C 4.524967 6.847027 6.606919 11.493039 7.764080 32 H 6.734759 7.891971 7.003003 8.833047 7.088822 33 H 5.726391 7.627607 7.211636 11.268013 8.068063 34 H 2.449424 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674064 3.406856 40 H 3.775243 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627684 9.867904 44 H 3.387558 5.143021 5.010750 9.886225 6.130935 45 H 2.546514 3.913564 3.528526 8.130977 4.476564 46 H 2.764271 4.797623 4.187031 8.566512 5.081471 47 H 2.690366 4.481636 4.391711 9.422105 5.575190 48 H 3.434141 5.704551 5.400856 10.235448 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037086 7.928976 6.716758 27 C 8.706953 9.616772 9.374745 8.153607 7.066759 28 C 10.089815 11.000322 10.734776 9.492234 8.429259 29 C 10.846841 11.857045 11.718215 10.530608 9.386342 30 C 10.325538 11.435315 11.459013 10.365929 9.133226 31 C 8.970772 10.103976 10.188218 9.146916 7.882895 32 H 7.861700 8.307920 8.037766 7.274576 6.769199 33 H 9.091112 10.051062 10.100865 9.189848 8.135209 34 H 5.119825 6.011384 5.855899 4.737734 3.548390 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056708 8.683343 7.410341 6.424795 42 H 11.924516 12.923855 12.756461 11.548455 10.425892 43 H 11.052975 12.214994 12.322074 11.275181 10.009881 44 H 7.096871 8.254967 8.566862 7.787655 6.550975 45 H 5.418797 6.521236 6.821038 6.100100 4.907627 46 H 6.437409 7.422764 7.300716 6.143298 4.914368 47 H 6.772023 7.925765 8.079165 7.113909 5.803909 48 H 7.827753 8.929295 8.928939 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471277 7.242279 7.251112 33 H 3.123098 3.608472 4.018146 4.037122 3.598051 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338188 9.148767 10.518077 11.161013 10.515366 38 H 10.058901 10.640916 12.026480 12.853661 12.385888 39 H 8.153804 8.194043 9.479220 10.610473 10.587432 40 H 5.895918 6.129899 7.470279 8.476700 8.315524 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653170 4.737591 5.443674 5.226040 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956623 4.914227 0.000000 35 H 2.824332 7.117139 4.793906 3.491830 0.000000 36 H 7.844004 8.692567 8.555317 5.240097 5.202169 37 H 9.137871 8.320802 9.275945 5.648723 6.813211 38 H 11.038845 9.063674 10.896939 7.035369 8.940037 39 H 9.445043 7.327804 9.457077 5.023233 8.080634 40 H 7.124027 6.406675 7.537744 2.760467 5.623171 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028341 4.804117 6.929047 6.056312 43 H 2.135144 8.044036 4.123775 6.554276 4.566894 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099359 4.583053 3.797436 2.546995 3.019468 46 H 4.247883 7.381623 6.215935 2.660786 3.061638 47 H 4.429020 8.571899 6.826815 3.898462 2.516649 48 H 3.068106 7.874336 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308851 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298462 4.957222 4.301648 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814393 10.102524 7.348759 5.443089 42 H 11.085498 12.244311 13.925664 11.587172 9.496215 43 H 9.711949 11.159198 13.134134 11.549270 9.234246 44 H 6.034586 7.108908 9.064588 8.301790 6.104179 45 H 4.819500 5.519766 7.341646 6.672085 4.591755 46 H 5.809221 6.874060 8.448859 6.369905 4.033734 47 H 5.372337 6.959533 8.856126 7.532485 5.145951 48 H 6.701111 8.107867 9.919501 8.081773 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514995 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400044 6.061609 4.762851 4.396052 47 H 4.894154 6.877867 5.989446 4.917824 4.818018 48 H 3.550423 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152335934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000028 0.000002 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2360 2243. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000137 -0.000001038 -0.000000780 2 9 -0.000000018 -0.000000134 -0.000000128 3 9 0.000000922 0.000001373 0.000000537 4 8 0.000000124 0.000000292 0.000000204 5 7 -0.000000474 -0.000000035 0.000000338 6 7 -0.000000839 0.000000599 0.000000957 7 7 -0.000000646 0.000000564 0.000000879 8 7 0.000000036 -0.000000360 -0.000000387 9 7 -0.000000258 -0.000000162 0.000000015 10 6 -0.000000895 0.000000595 0.000001005 11 6 -0.000000794 0.000000800 0.000001242 12 6 -0.000000378 -0.000000143 0.000000183 13 6 0.000000060 0.000000146 -0.000000041 14 6 0.000000317 -0.000000205 -0.000000346 15 6 0.000000776 -0.000000110 -0.000000562 16 6 0.000000169 -0.000000532 -0.000000439 17 6 -0.000000272 -0.000001036 -0.000000674 18 6 -0.000000106 -0.000000625 -0.000000565 19 6 -0.000000363 -0.000000219 -0.000000160 20 6 -0.000000137 -0.000000564 -0.000000335 21 6 -0.000000390 -0.000000873 -0.000000376 22 6 -0.000000292 -0.000000780 -0.000000364 23 6 -0.000000197 -0.000000351 -0.000000132 24 6 0.000000044 -0.000000120 0.000000030 25 6 0.000000130 -0.000000195 -0.000000209 26 6 0.000000296 0.000000351 0.000000109 27 6 0.000000519 0.000000751 0.000000280 28 6 0.000000638 0.000000974 0.000000427 29 6 0.000000638 0.000000860 0.000000290 30 6 0.000000376 0.000000458 0.000000108 31 6 0.000000213 0.000000175 0.000000080 32 1 -0.000000952 0.000000784 0.000001236 33 1 -0.000000607 0.000000463 0.000000746 34 1 0.000000187 0.000000167 0.000000007 35 1 0.000000179 -0.000000442 -0.000000439 36 1 -0.000000347 -0.000001298 -0.000000835 37 1 -0.000000591 -0.000001097 -0.000000553 38 1 -0.000000632 -0.000000930 -0.000000415 39 1 0.000000201 0.000000215 0.000000025 40 1 0.000000266 0.000000032 -0.000000178 41 1 0.000000558 0.000000889 0.000000335 42 1 0.000000733 0.000001041 0.000000379 43 1 0.000000295 0.000000337 0.000000063 44 1 -0.000000459 -0.000000208 0.000000149 45 1 -0.000000494 -0.000000205 0.000000133 46 1 0.000000855 0.000000092 -0.000000482 47 1 0.000000853 -0.000000363 -0.000000844 48 1 0.000000895 0.000000067 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000043 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-13 DEPred=-6.84D-12 R=-6.65D-02 Trust test=-6.65D-02 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.62067003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.319690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973199 6.686261 2 9 0 -2.017048 10.803560 2.800269 3 9 0 2.367687 9.393052 -0.053799 4 8 0 1.083265 8.432200 4.456982 5 7 0 1.115168 11.191251 5.098506 6 7 0 2.098570 10.919091 5.979712 7 7 0 2.727754 12.578485 4.577377 8 7 0 -0.485002 7.382052 6.489156 9 7 0 3.758851 4.215564 11.981490 10 6 0 3.039444 11.775691 5.626274 11 6 0 1.508601 12.177249 4.271055 12 6 0 -0.112514 10.433349 5.107235 13 6 0 -0.056901 9.194239 4.173444 14 6 0 -1.349254 8.335511 4.372088 15 6 0 -1.352998 7.109448 3.452102 16 6 0 -1.469537 7.890077 5.802519 17 6 0 -2.182036 7.279761 8.045874 18 6 0 -0.861747 7.036273 7.768033 19 6 0 2.977922 4.697886 11.268855 20 6 0 0.125391 6.445013 8.681237 21 6 0 -0.112209 6.373162 10.060943 22 6 0 0.817165 5.799539 10.912016 23 6 0 2.015260 5.289625 10.393451 24 6 0 2.268000 5.364653 9.017974 25 6 0 1.329338 5.937595 8.174887 26 6 0 0.057230 9.651102 2.724519 27 6 0 1.174574 9.305667 1.964306 28 6 0 1.282523 9.740938 0.652593 29 6 0 0.310026 10.521396 0.047568 30 6 0 -0.809289 10.873666 0.794006 31 6 0 -0.914874 10.437472 2.104078 32 1 0 3.984007 11.826387 6.150792 33 1 0 0.881824 12.566884 3.480851 34 1 0 0.929524 8.011444 5.323500 35 1 0 -2.212379 8.964072 4.134455 36 1 0 -2.732091 7.071778 8.952306 37 1 0 -1.024510 6.785547 10.479747 38 1 0 0.627236 5.750568 11.978825 39 1 0 3.196419 4.971436 8.617810 40 1 0 1.520074 5.990563 7.108871 41 1 0 1.954791 8.699938 2.408054 42 1 0 0.430107 10.843380 -0.980659 43 1 0 -1.602559 11.481870 0.373424 44 1 0 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6.321451 9.527365 4.987028 5.904091 18 C 2.541438 6.340808 8.784344 4.085920 5.319625 19 C 8.185959 11.573501 12.272713 7.996027 9.149145 20 C 3.980823 7.627107 9.487871 4.765582 6.028466 21 C 4.697831 8.716319 10.843321 6.088774 7.024686 22 C 6.071533 9.943512 11.643305 6.976330 7.934498 23 C 6.761467 10.213686 11.229752 6.781302 7.979711 24 C 6.292357 9.306083 9.926479 5.622818 7.116213 25 C 4.977433 7.985138 8.984967 4.484019 6.091870 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911246 2.342795 3.606130 4.791650 4.725793 31 C 5.591025 1.354064 4.064782 3.681010 3.695383 32 H 7.961162 6.948729 6.857883 4.775332 3.121048 33 H 6.793467 3.460630 4.977424 4.253119 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280772 6.221134 3.353831 4.118531 36 H 2.449562 7.230839 10.606883 6.051085 6.828121 37 H 4.422073 8.723757 11.369331 6.589983 7.276414 38 H 6.770050 10.806056 12.691765 7.998577 8.785095 39 H 7.118073 9.748727 9.769047 5.809888 7.443332 40 H 4.919143 7.364796 7.974912 3.631103 5.590409 41 H 6.557861 4.511603 2.590678 2.242621 3.761667 42 H 8.861470 4.503951 2.591667 5.984008 6.127526 43 H 7.349192 2.553719 4.506499 5.761040 5.458654 44 H 4.156931 2.309378 6.129585 3.357636 2.073868 45 H 3.483356 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649953 5.476545 2.608507 5.161663 47 H 3.466509 4.391134 6.573763 3.933045 5.952802 48 H 4.608318 3.474444 4.879194 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149598 11.217063 7.629067 0.000000 10 C 1.320579 1.357134 5.698276 9.902618 0.000000 11 C 2.202392 1.319529 5.646976 11.309414 2.083590 12 C 2.426119 3.598539 3.370291 10.045083 3.464986 13 C 3.299056 4.401203 2.971500 10.015625 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170398 10.356448 6.767156 16 C 4.683771 6.410881 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757094 7.302856 18 C 5.199792 7.333547 1.377326 6.859996 6.501424 19 C 8.212898 10.341292 6.483990 1.162038 9.051952 20 C 5.586506 7.825180 2.460863 5.391117 6.800047 21 C 6.496880 8.754480 3.730214 4.829993 7.667237 22 C 7.223533 9.472703 4.874595 3.508028 8.282028 23 C 7.153944 9.352104 5.086559 2.591445 8.114430 24 C 6.333365 8.483492 4.247804 3.510765 7.293844 25 C 5.497800 7.681085 2.867050 4.833027 6.595700 26 C 4.046127 4.374283 4.428893 11.355113 4.672009 27 C 4.424972 4.466748 5.189292 11.529597 4.794660 28 C 5.516536 5.054137 6.538651 12.845461 5.653716 29 C 6.208653 5.531382 7.209827 13.931131 6.336003 30 C 5.945523 5.452612 6.688143 13.797029 6.243173 31 C 4.932883 4.895905 5.361836 12.574542 5.461989 32 H 2.099364 2.149293 6.311786 9.590222 1.081614 33 H 3.231099 2.147082 6.148218 12.258984 3.143907 34 H 3.201826 4.964695 1.937981 8.169616 4.325852 35 H 5.080487 6.137188 3.321330 10.944399 6.141040 36 H 6.853715 8.903580 3.348550 7.711435 8.154747 37 H 6.862225 9.081607 4.070836 5.633878 8.060612 38 H 8.054055 10.286596 5.833976 3.487585 9.081617 39 H 6.598441 8.626235 4.888261 3.493139 7.434501 40 H 5.089208 7.160145 2.518058 5.648465 6.162328 41 H 4.207380 4.510716 4.934045 10.724501 4.581885 42 H 7.157951 6.259516 8.283499 14.934048 7.164455 43 H 6.741330 6.134117 7.447121 14.706839 7.016193 44 H 3.253881 3.964113 4.089454 10.979823 4.115340 45 H 2.503605 4.182481 2.757605 9.222762 3.736342 46 H 5.620920 6.929864 2.987799 9.629770 6.638845 47 H 6.624318 7.908857 3.466989 10.530745 7.727013 48 H 6.082189 6.931857 4.177762 11.319922 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552563 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814264 3.912139 4.671087 18 C 6.654099 4.379648 4.269152 3.668531 4.344415 19 C 10.347414 8.967268 8.931529 8.917520 9.256032 20 C 7.363525 5.360682 5.283150 4.931260 5.474574 21 C 8.356868 6.405024 6.528719 6.143628 6.764499 22 C 9.233397 7.485451 7.595810 7.341334 7.878819 23 C 9.229290 7.676548 7.630750 7.540171 7.927120 24 C 8.337948 6.830256 6.598512 6.595057 6.865483 25 C 7.362426 5.630384 5.342184 5.233176 5.556335 26 C 3.298435 2.513576 1.523527 2.534455 2.996352 27 C 3.698465 3.578584 2.531648 3.620542 3.664088 28 C 4.368065 4.719047 3.806486 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391278 3.848008 4.420007 4.640089 31 C 3.687254 3.108497 2.562035 3.122627 3.617301 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081244 2.861085 3.568700 4.865853 5.897361 34 H 4.335539 2.645418 1.922152 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154941 36 H 8.121786 5.739940 5.873585 4.948500 5.670587 37 H 8.604357 6.557597 6.819642 6.309623 7.042770 38 H 10.074162 8.348318 8.558673 8.273505 8.858492 39 H 8.582933 7.287363 6.940356 7.071513 7.207831 40 H 6.806498 5.139089 4.622458 4.606713 4.783137 41 H 3.970082 3.816286 2.721735 3.860952 3.815909 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035315 5.072336 4.697070 5.094414 5.353374 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710518 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299052 6.765068 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527671 7.908387 11.874839 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867106 8.209152 7.960238 12.736000 9.093680 31 C 4.524968 6.847027 6.606918 11.493035 7.764078 32 H 6.734759 7.891972 7.002999 8.833023 7.088812 33 H 5.726392 7.627604 7.211631 11.267998 8.068055 34 H 2.449425 4.198629 3.183606 7.107943 3.791403 35 H 2.118423 4.258758 4.329377 9.799961 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647674 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030586 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766983 8.659813 13.627680 9.867902 44 H 3.387557 5.143018 5.010743 9.886211 6.130925 45 H 2.546514 3.913562 3.528520 8.130961 4.476554 46 H 2.764271 4.797624 4.187034 8.566521 5.081477 47 H 2.690367 4.481639 4.391716 9.422116 5.575198 48 H 3.434142 5.704552 5.400858 10.235454 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080041 9.037083 7.928980 6.716763 27 C 8.706947 9.616766 9.374744 8.153613 7.066766 28 C 10.089809 11.000316 10.734776 9.492241 8.429266 29 C 10.846834 11.857038 11.718214 10.530614 9.386349 30 C 10.325530 11.435307 11.459010 10.365933 9.133232 31 C 8.970763 10.103967 10.188214 9.146919 7.882899 32 H 7.861674 8.307890 8.037747 7.274573 6.769202 33 H 9.091089 10.051037 10.100852 9.189850 8.135214 34 H 5.119818 6.011377 5.855896 4.737737 3.548395 35 H 6.800499 8.070176 8.399376 7.541775 6.166719 36 H 2.929321 4.249268 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261542 9.056703 8.683343 7.410348 6.424803 42 H 11.924509 12.923849 12.756460 11.548461 10.425899 43 H 11.052966 12.214985 12.322071 11.275185 10.009886 44 H 7.096850 8.254945 8.566848 7.787652 6.550975 45 H 5.418774 6.521213 6.821023 6.100096 4.907627 46 H 6.437417 7.422773 7.300724 6.143304 4.914373 47 H 6.772036 7.925779 8.079176 7.113916 5.803914 48 H 7.827758 8.929300 8.928945 7.816096 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647194 5.636808 6.471268 7.242271 7.251105 33 H 3.123104 3.608482 4.018155 4.037128 3.598053 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095584 36 H 7.295105 8.311705 9.598270 10.022410 9.203769 37 H 8.338174 9.148755 10.518066 11.161000 10.515351 38 H 10.058889 10.640907 12.026470 12.853650 12.385875 39 H 8.153812 8.194054 9.479232 10.610484 10.587441 40 H 5.895931 6.129913 7.470293 8.476713 8.315536 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320658 3.653171 4.737594 5.443678 5.226044 47 H 4.006114 4.725822 5.640501 5.962567 5.409027 48 H 2.663567 3.188116 3.927909 4.238669 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956619 4.914231 0.000000 35 H 2.824333 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692569 8.555313 5.240098 5.202169 37 H 9.137856 8.320767 9.275910 5.648713 6.813203 38 H 11.038831 9.063633 10.896905 7.035360 8.940031 39 H 9.445051 7.327811 9.457088 5.023240 8.080638 40 H 7.124039 6.406694 7.537764 2.760482 5.623176 41 H 3.368442 5.282091 4.153964 3.166232 4.518355 42 H 3.389593 8.028332 4.804122 6.929048 6.056313 43 H 2.135144 8.044029 4.123774 6.554277 4.566896 44 H 2.794775 5.150980 2.700691 3.634142 2.571260 45 H 4.099360 4.583054 3.797434 2.546993 3.019471 46 H 4.247887 7.381619 6.215942 2.660786 3.061638 47 H 4.429022 8.571896 6.826818 3.898463 2.516648 48 H 3.068108 7.874330 5.718272 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814383 10.102516 7.348771 5.443103 42 H 11.085498 12.244298 13.925653 11.587183 9.496229 43 H 9.711949 11.159183 13.134121 11.549278 9.234259 44 H 6.034583 7.108878 9.064560 8.301793 6.104190 45 H 4.819498 5.519735 7.341617 6.672087 4.591766 46 H 5.809221 6.874067 8.448869 6.369910 4.033734 47 H 5.372340 6.959548 8.856142 7.532489 5.145950 48 H 6.701112 8.107871 9.919507 8.081778 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400048 6.061614 4.762852 4.396053 47 H 4.894152 6.877869 5.989449 4.917825 4.818020 48 H 3.550419 5.136698 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154522891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000024 -0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1663. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000985 -0.000000730 2 9 -0.000000030 -0.000000188 -0.000000100 3 9 0.000000890 0.000001365 0.000000562 4 8 0.000000289 0.000000394 0.000000098 5 7 -0.000000884 0.000000609 0.000000930 6 7 -0.000000459 0.000000020 0.000000408 7 7 -0.000001041 0.000000980 0.000001494 8 7 0.000000130 -0.000000360 -0.000000327 9 7 -0.000000276 -0.000000205 0.000000018 10 6 -0.000000762 0.000000713 0.000001094 11 6 -0.000000348 0.000000010 0.000000263 12 6 -0.000000458 0.000000063 0.000000275 13 6 0.000000177 0.000000036 0.000000084 14 6 0.000000250 -0.000000254 -0.000000383 15 6 0.000000739 -0.000000094 -0.000000574 16 6 -0.000000017 -0.000000467 -0.000000492 17 6 -0.000000205 -0.000001024 -0.000000710 18 6 -0.000000129 -0.000000666 -0.000000435 19 6 -0.000000154 -0.000000263 -0.000000010 20 6 -0.000000142 -0.000000559 -0.000000390 21 6 -0.000000414 -0.000000807 -0.000000431 22 6 -0.000000547 -0.000000707 -0.000000312 23 6 -0.000000188 -0.000000394 -0.000000165 24 6 0.000000076 -0.000000062 -0.000000181 25 6 0.000000058 -0.000000170 -0.000000221 26 6 0.000000242 0.000000388 0.000000135 27 6 0.000000518 0.000000759 0.000000307 28 6 0.000000724 0.000000997 0.000000342 29 6 0.000000579 0.000000835 0.000000319 30 6 0.000000365 0.000000446 0.000000154 31 6 0.000000225 0.000000244 0.000000037 32 1 -0.000000975 0.000000800 0.000001281 33 1 -0.000000608 0.000000428 0.000000729 34 1 0.000000133 0.000000178 0.000000045 35 1 0.000000141 -0.000000396 -0.000000457 36 1 -0.000000358 -0.000001309 -0.000000869 37 1 -0.000000591 -0.000001145 -0.000000550 38 1 -0.000000649 -0.000000969 -0.000000358 39 1 0.000000258 0.000000204 0.000000014 40 1 0.000000308 0.000000034 -0.000000151 41 1 0.000000588 0.000000873 0.000000376 42 1 0.000000741 0.000001033 0.000000384 43 1 0.000000307 0.000000314 0.000000077 44 1 -0.000000544 -0.000000216 0.000000136 45 1 -0.000000560 -0.000000298 0.000000122 46 1 0.000000879 0.000000089 -0.000000479 47 1 0.000000884 -0.000000334 -0.000000837 48 1 0.000000894 0.000000059 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000050 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= -1.91D-11 DEPred=-8.32D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.45886795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 0.00000 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0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-1.166286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973211 6.686268 2 9 0 -2.017049 10.803556 2.800266 3 9 0 2.367688 9.393045 -0.053799 4 8 0 1.083267 8.432206 4.456985 5 7 0 1.115169 11.191257 5.098501 6 7 0 2.098570 10.919098 5.979707 7 7 0 2.727752 12.578494 4.577374 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758846 4.215544 11.981484 10 6 0 3.039442 11.775703 5.626273 11 6 0 1.508604 12.177249 4.271044 12 6 0 -0.112514 10.433355 5.107232 13 6 0 -0.056900 9.194243 4.173445 14 6 0 -1.349253 8.335515 4.372092 15 6 0 -1.352997 7.109450 3.452109 16 6 0 -1.469536 7.890084 5.802523 17 6 0 -2.182034 7.279771 8.045879 18 6 0 -0.861746 7.036278 7.768037 19 6 0 2.977919 4.697871 11.268851 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112214 6.373146 10.060943 22 6 0 0.817159 5.799517 10.912014 23 6 0 2.015258 5.289616 10.393449 24 6 0 2.268004 5.364661 9.017974 25 6 0 1.329344 5.937608 8.174889 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521387 0.047565 30 6 0 -0.809291 10.873657 0.794002 31 6 0 -0.914875 10.437468 2.104076 32 1 0 3.984003 11.826403 6.150795 33 1 0 0.881829 12.566879 3.480836 34 1 0 0.929525 8.011450 5.323504 35 1 0 -2.212378 8.964076 4.134457 36 1 0 -2.732089 7.071789 8.952312 37 1 0 -1.024520 6.785520 10.479748 38 1 0 0.627224 5.750533 11.978821 39 1 0 3.196427 4.971453 8.617810 40 1 0 1.520084 5.990588 7.108875 41 1 0 1.954793 8.699940 2.408057 42 1 0 0.430105 10.843367 -0.980664 43 1 0 -1.602562 11.481858 0.373418 44 1 0 -0.937599 11.088652 4.821833 45 1 0 -0.264826 10.108361 6.138164 46 1 0 -0.464706 6.500488 3.634452 47 1 0 -2.240776 6.497985 3.633349 48 1 0 -1.355304 7.415908 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431361 3.904227 5.598978 2.832829 0.000000 6 N 5.897991 5.201973 6.229322 3.087743 1.348211 7 N 7.617659 5.368581 5.632450 4.462122 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690849 13.175351 9.030894 10.150126 10 C 7.183258 5.873627 6.196089 4.046335 2.079170 11 C 6.594926 4.059612 5.214794 3.773702 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936183 4.251363 17 C 1.713962 6.321451 9.527364 4.987028 5.904092 18 C 2.541438 6.340809 8.784344 4.085921 5.319629 19 C 8.185959 11.573506 12.272711 7.996029 9.149159 20 C 3.980823 7.627109 9.487870 4.765583 6.028474 21 C 4.697831 8.716327 10.843325 6.088780 7.024706 22 C 6.071533 9.943520 11.643308 6.976335 7.934519 23 C 6.761467 10.213690 11.229751 6.781304 7.979724 24 C 6.292358 9.306081 9.926473 5.622815 7.116215 25 C 4.977433 7.985135 8.984960 4.484014 6.091869 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961157 6.948733 6.857893 4.775336 3.121048 33 H 6.793466 3.460633 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280769 6.221134 3.353831 4.118529 36 H 2.449562 7.230839 10.606883 6.051085 6.828122 37 H 4.422073 8.723771 11.369339 6.589993 7.276441 38 H 6.770049 10.806068 12.691771 7.998585 8.785122 39 H 7.118073 9.748722 9.769037 5.809881 7.443327 40 H 4.919145 7.364787 7.974901 3.631092 5.590395 41 H 6.557861 4.511602 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156931 2.309378 6.129583 3.357636 2.073869 45 H 3.483352 3.833425 6.766255 2.730058 2.039105 46 H 4.209359 4.649949 5.476544 2.608508 5.161662 47 H 3.466510 4.391130 6.573764 3.933046 5.952801 48 H 4.608318 3.474439 4.879196 3.346273 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149616 11.217082 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902639 0.000000 11 C 2.202392 1.319529 5.646978 11.309430 2.083591 12 C 2.426119 3.598539 3.370295 10.045096 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285088 14 C 4.598566 5.887867 2.477496 10.048368 5.715637 15 C 5.728481 6.915865 3.170396 10.356441 6.767158 16 C 4.683769 6.410882 1.303407 8.889195 5.954828 17 C 5.986429 8.013301 2.305159 7.757095 7.302856 18 C 5.199796 7.333552 1.377326 6.859996 6.501428 19 C 8.212914 10.341309 6.483990 1.162038 9.051971 20 C 5.586514 7.825188 2.460863 5.391117 6.800056 21 C 6.496902 8.754501 3.730216 4.829993 7.667258 22 C 7.223556 9.472727 4.874597 3.508028 8.282052 23 C 7.153958 9.352118 5.086559 2.591445 8.114446 24 C 6.333367 8.483495 4.247803 3.510765 7.293847 25 C 5.497798 7.681083 2.867048 4.833027 6.595698 26 C 4.046126 4.374287 4.428893 11.355116 4.672012 27 C 4.424971 4.466753 5.189292 11.529598 4.794664 28 C 5.516535 5.054143 6.538650 12.845462 5.653721 29 C 6.208654 5.531389 7.209826 13.931132 6.336009 30 C 5.945524 5.452619 6.688142 13.797032 6.243178 31 C 4.932883 4.895909 5.361836 12.574546 5.461993 32 H 2.099364 2.149293 6.311790 9.590245 1.081614 33 H 3.231099 2.147082 6.148220 12.258998 3.143907 34 H 3.201825 4.964697 1.937982 8.169619 4.325854 35 H 5.080485 6.137188 3.321331 10.944401 6.141040 36 H 6.853716 8.903580 3.348550 7.711437 8.154747 37 H 6.862253 9.081636 4.070840 5.633877 8.060641 38 H 8.054085 10.286627 5.833978 3.487586 9.081648 39 H 6.598436 8.626230 4.888259 3.493139 7.434497 40 H 5.089192 7.160131 2.518055 5.648465 6.162314 41 H 4.207377 4.510719 4.934045 10.724501 4.581888 42 H 7.157952 6.259524 8.283498 14.934049 7.164461 43 H 6.741332 6.134124 7.447120 14.706843 7.016198 44 H 3.253882 3.964113 4.089459 10.979837 4.115340 45 H 2.503606 4.182481 2.757609 9.222778 3.736342 46 H 5.620918 6.929866 2.987797 9.629762 6.638847 47 H 6.624316 7.908859 3.466985 10.530734 7.727015 48 H 6.082189 6.931861 4.177760 11.319916 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552562 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201075 4.781595 4.814264 3.912139 4.671085 18 C 6.654103 4.379653 4.269154 3.668531 4.344412 19 C 10.347429 8.967280 8.931533 8.917520 9.256026 20 C 7.363533 5.360690 5.283152 4.931260 5.474570 21 C 8.356889 6.405041 6.528727 6.143630 6.764494 22 C 9.233419 7.485468 7.595818 7.341335 7.878812 23 C 9.229302 7.676559 7.630753 7.540171 7.927114 24 C 8.337948 6.830258 6.598510 6.595055 6.865478 25 C 7.362422 5.630384 5.342181 5.233174 5.556332 26 C 3.298431 2.513575 1.523527 2.534455 2.996351 27 C 3.698459 3.578583 2.531648 3.620543 3.664088 28 C 4.368060 4.719046 3.806485 4.768241 4.659180 29 C 4.692147 5.078043 4.349578 5.121793 5.098811 30 C 4.377421 4.391277 3.848007 4.420006 4.640087 31 C 3.687254 3.108496 2.562035 3.122625 3.617299 32 H 3.127963 4.450962 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568696 4.865851 5.897356 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918215 2.741259 2.168083 1.093867 2.154942 36 H 8.121789 5.739942 5.873585 4.948500 5.670586 37 H 8.604386 6.557620 6.819654 6.309628 7.042765 38 H 10.074191 8.348340 8.558683 8.273508 8.858485 39 H 8.582925 7.287360 6.940351 7.071509 7.207826 40 H 6.806481 5.139079 4.622449 4.606708 4.783136 41 H 3.970073 3.816285 2.721735 3.860953 3.815911 42 H 5.524748 6.125767 5.433380 6.173121 6.063914 43 H 5.035316 5.072336 4.697069 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549410 30 C 5.867104 8.209151 7.960238 12.736003 9.093681 31 C 4.524967 6.847027 6.606918 11.493039 7.764080 32 H 6.734759 7.891972 7.003002 8.833044 7.088821 33 H 5.726391 7.627607 7.211635 11.268010 8.068062 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799963 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766983 8.659814 13.627683 9.867903 44 H 3.387558 5.143022 5.010749 9.886224 6.130934 45 H 2.546514 3.913564 3.528526 8.130975 4.476563 46 H 2.764271 4.797623 4.187032 8.566513 5.081472 47 H 2.690366 4.481636 4.391711 9.422106 5.575191 48 H 3.434141 5.704551 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037086 7.928977 6.716759 27 C 8.706952 9.616771 9.374744 8.153608 7.066760 28 C 10.089814 11.000321 10.734776 9.492236 8.429260 29 C 10.846839 11.857043 11.718215 10.530609 9.386343 30 C 10.325537 11.435313 11.459013 10.365930 9.133227 31 C 8.970770 10.103975 10.188217 9.146916 7.882895 32 H 7.861696 8.307915 8.037764 7.274577 6.769201 33 H 9.091109 10.051058 10.100863 9.189849 8.135210 34 H 5.119824 6.011383 5.855898 4.737735 3.548391 35 H 6.800503 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283894 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683343 7.410343 6.424797 42 H 11.924515 12.923854 12.756461 11.548456 10.425893 43 H 11.052973 12.214993 12.322074 11.275182 10.009882 44 H 7.096868 8.254964 8.566860 7.787655 6.550976 45 H 5.418793 6.521232 6.821037 6.100101 4.907628 46 H 6.437410 7.422765 7.300717 6.143298 4.914369 47 H 6.772025 7.925767 8.079167 7.113910 5.803910 48 H 7.827754 8.929295 8.928940 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471277 7.242279 7.251112 33 H 3.123098 3.608472 4.018145 4.037121 3.598050 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338185 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153805 8.194045 9.479222 10.610475 10.587434 40 H 5.895921 6.129902 7.470282 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967090 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443674 5.226041 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956623 4.914227 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844004 8.692567 8.555317 5.240098 5.202170 37 H 9.137868 8.320795 9.275939 5.648721 6.813210 38 H 11.038842 9.063666 10.896933 7.035367 8.940036 39 H 9.445044 7.327808 9.457080 5.023234 8.080635 40 H 7.124029 6.406681 7.537748 2.760470 5.623172 41 H 3.368442 5.282098 4.153953 3.166231 4.518356 42 H 3.389593 8.028341 4.804116 6.929047 6.056312 43 H 2.135144 8.044035 4.123774 6.554276 4.566894 44 H 2.794774 5.150979 2.700694 3.634143 2.571259 45 H 4.099359 4.583053 3.797436 2.546995 3.019468 46 H 4.247884 7.381623 6.215935 2.660786 3.061638 47 H 4.429020 8.571899 6.826815 3.898463 2.516649 48 H 3.068106 7.874336 5.718266 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348761 5.443091 42 H 11.085498 12.244308 13.925662 11.587174 9.496218 43 H 9.711949 11.159195 13.134132 11.549271 9.234249 44 H 6.034587 7.108903 9.064584 8.301792 6.104182 45 H 4.819500 5.519761 7.341641 6.672087 4.591758 46 H 5.809221 6.874061 8.448860 6.369905 4.033733 47 H 5.372337 6.959536 8.856129 7.532485 5.145950 48 H 6.701111 8.107868 9.919502 8.081773 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400045 6.061609 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818018 48 H 3.550422 5.136696 4.551162 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152954256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3117 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2410 2234. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000100 -0.000001049 -0.000000763 2 9 0.000000006 -0.000000137 -0.000000158 3 9 0.000000936 0.000001366 0.000000528 4 8 0.000000125 0.000000296 0.000000177 5 7 -0.000000337 -0.000000237 -0.000000049 6 7 -0.000000882 0.000000727 0.000001378 7 7 -0.000000629 0.000000175 0.000000687 8 7 0.000000075 -0.000000367 -0.000000434 9 7 -0.000000246 -0.000000157 0.000000025 10 6 -0.000000888 0.000000725 0.000000881 11 6 -0.000000907 0.000001332 0.000001533 12 6 -0.000000382 -0.000000246 0.000000087 13 6 0.000000079 0.000000103 -0.000000038 14 6 0.000000291 -0.000000233 -0.000000354 15 6 0.000000761 -0.000000112 -0.000000566 16 6 0.000000101 -0.000000483 -0.000000468 17 6 -0.000000268 -0.000001013 -0.000000701 18 6 -0.000000154 -0.000000666 -0.000000422 19 6 -0.000000247 -0.000000318 -0.000000060 20 6 -0.000000114 -0.000000574 -0.000000299 21 6 -0.000000408 -0.000000847 -0.000000444 22 6 -0.000000467 -0.000000700 -0.000000331 23 6 -0.000000206 -0.000000338 -0.000000119 24 6 0.000000069 -0.000000102 -0.000000144 25 6 0.000000062 -0.000000162 -0.000000229 26 6 0.000000264 0.000000373 0.000000105 27 6 0.000000494 0.000000754 0.000000318 28 6 0.000000647 0.000000986 0.000000389 29 6 0.000000596 0.000000877 0.000000303 30 6 0.000000368 0.000000453 0.000000142 31 6 0.000000217 0.000000174 0.000000053 32 1 -0.000000975 0.000000744 0.000001232 33 1 -0.000000587 0.000000444 0.000000803 34 1 0.000000175 0.000000180 0.000000018 35 1 0.000000189 -0.000000456 -0.000000429 36 1 -0.000000325 -0.000001293 -0.000000862 37 1 -0.000000566 -0.000001113 -0.000000554 38 1 -0.000000621 -0.000000938 -0.000000374 39 1 0.000000248 0.000000189 0.000000021 40 1 0.000000281 0.000000020 -0.000000167 41 1 0.000000578 0.000000874 0.000000343 42 1 0.000000736 0.000001038 0.000000382 43 1 0.000000308 0.000000329 0.000000063 44 1 -0.000000432 -0.000000208 0.000000171 45 1 -0.000000482 -0.000000205 0.000000162 46 1 0.000000862 0.000000091 -0.000000480 47 1 0.000000861 -0.000000361 -0.000000849 48 1 0.000000893 0.000000064 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001533 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000070 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.82D-11 DEPred=-1.17D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.49295265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00002 -0.00002 0.00356 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00508 0.00000 0.00000 0.00002 0.00002 -0.00505 D11 -3.13853 0.00000 0.00000 0.00001 0.00001 -3.13853 D12 -3.10462 0.00000 0.00000 0.00001 0.00001 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 -0.00000 -0.00000 -1.58240 D15 2.55480 -0.00000 0.00000 -0.00000 -0.00000 2.55480 D16 0.51289 -0.00000 0.00000 0.00000 0.00000 0.51289 D17 1.51314 0.00000 0.00000 0.00001 0.00001 1.51315 D18 -0.63285 0.00000 0.00000 0.00001 0.00001 -0.63284 D19 -2.67476 0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00105 D21 3.13306 0.00000 0.00000 0.00001 0.00001 3.13307 D22 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00185 D23 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00002 -0.00002 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 -0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00000 3.03513 D34 -1.12943 -0.00000 0.00000 0.00000 0.00000 -1.12943 D35 0.98373 0.00000 0.00000 0.00000 0.00000 0.98373 D36 -1.15919 0.00000 0.00000 0.00000 0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 0.00000 0.00000 0.95944 D38 3.07259 0.00000 0.00000 0.00000 0.00000 3.07260 D39 -1.04401 0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03006 D44 1.03396 0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 -0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 0.00000 0.00000 -0.01833 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 0.00000 0.00000 0.00000 0.00000 3.08245 D61 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00000 -0.00000 2.35965 D64 -0.80823 -0.00000 0.00000 0.00000 0.00000 -0.80823 D65 -1.77584 -0.00000 0.00000 -0.00000 -0.00000 -1.77584 D66 1.33947 0.00000 0.00000 0.00000 0.00000 1.33947 D67 0.29888 -0.00000 0.00000 -0.00000 -0.00000 0.29888 D68 -2.86900 0.00000 0.00000 0.00000 0.00000 -2.86900 D69 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D70 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D71 3.10265 0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87361 -0.00000 0.00000 -0.00002 -0.00002 2.87359 D74 -0.27037 -0.00000 0.00000 -0.00002 -0.00002 -0.27038 D75 -0.28526 -0.00000 0.00000 -0.00002 -0.00002 -0.28528 D76 2.85395 -0.00000 0.00000 -0.00002 -0.00002 2.85393 D77 3.12792 0.00000 0.00000 0.00000 0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 -0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.318432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973201 6.686261 2 9 0 -2.017048 10.803558 2.800269 3 9 0 2.367689 9.393055 -0.053798 4 8 0 1.083266 8.432200 4.456982 5 7 0 1.115166 11.191253 5.098506 6 7 0 2.098570 10.919093 5.979709 7 7 0 2.727749 12.578489 4.577374 8 7 0 -0.485001 7.382051 6.489155 9 7 0 3.758848 4.215560 11.981491 10 6 0 3.039443 11.775694 5.626269 11 6 0 1.508594 12.177255 4.271057 12 6 0 -0.112515 10.433348 5.107236 13 6 0 -0.056900 9.194239 4.173444 14 6 0 -1.349253 8.335509 4.372088 15 6 0 -1.352995 7.109446 3.452102 16 6 0 -1.469536 7.890076 5.802518 17 6 0 -2.182035 7.279764 8.045875 18 6 0 -0.861746 7.036273 7.768033 19 6 0 2.977920 4.697882 11.268856 20 6 0 0.125391 6.445013 8.681238 21 6 0 -0.112206 6.373167 10.060944 22 6 0 0.817167 5.799543 10.912017 23 6 0 2.015258 5.289622 10.393451 24 6 0 2.267996 5.364645 9.017973 25 6 0 1.329335 5.937588 8.174887 26 6 0 0.057231 9.651102 2.724519 27 6 0 1.174576 9.305669 1.964306 28 6 0 1.282524 9.740940 0.652593 29 6 0 0.310027 10.521398 0.047569 30 6 0 -0.809289 10.873666 0.794007 31 6 0 -0.914874 10.437472 2.104078 32 1 0 3.984008 11.826389 6.150784 33 1 0 0.881814 12.566890 3.480856 34 1 0 0.929525 8.011444 5.323500 35 1 0 -2.212378 8.964069 4.134454 36 1 0 -2.732089 7.071783 8.952307 37 1 0 -1.024505 6.785557 10.479749 38 1 0 0.627240 5.750576 11.978827 39 1 0 3.196413 4.971423 8.617809 40 1 0 1.520069 5.990552 7.108870 41 1 0 1.954793 8.699940 2.408054 42 1 0 0.430108 10.843382 -0.980659 43 1 0 -1.602559 11.481870 0.373425 44 1 0 -0.937601 11.088644 4.821841 45 1 0 -0.264824 10.108350 6.138167 46 1 0 -0.464704 6.500483 3.634446 47 1 0 -2.240774 6.497980 3.633339 48 1 0 -1.355298 7.415906 2.403189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431361 3.904224 5.598979 2.832833 0.000000 6 N 5.897994 5.201970 6.229320 3.087746 1.348211 7 N 7.617659 5.368573 5.632440 4.462122 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359411 9 N 9.344968 12.690844 13.175355 9.030893 10.150115 10 C 7.183260 5.873621 6.196078 4.046333 2.079170 11 C 6.594924 4.059607 5.214804 3.773712 1.345978 12 C 4.082268 3.014365 5.819785 2.420188 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001305 5.875587 2.435919 3.841395 15 C 3.714107 3.809504 5.599080 2.948700 5.046148 16 C 1.736434 4.219200 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904089 18 C 2.541438 6.340807 8.784345 4.085920 5.319625 19 C 8.185959 11.573502 12.272715 7.996029 9.149150 20 C 3.980823 7.627107 9.487872 4.765583 6.028468 21 C 4.697831 8.716317 10.843321 6.088773 7.024684 22 C 6.071533 9.943510 11.643305 6.976329 7.934498 23 C 6.761467 10.213687 11.229755 6.781303 7.979715 24 C 6.292357 9.306085 9.926483 5.622822 7.116221 25 C 4.977433 7.985140 8.984970 4.484022 6.091878 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827603 3.615557 2.348916 4.940200 5.158383 30 C 6.911245 2.342794 3.606130 4.791650 4.725791 31 C 5.591024 1.354064 4.064782 3.681010 3.695381 32 H 7.961162 6.948726 6.857874 4.775331 3.121048 33 H 6.793461 3.460627 4.977432 4.253124 2.136264 34 H 4.123365 4.779632 5.735199 0.975462 3.193160 35 H 2.838203 2.280772 6.221133 3.353831 4.118531 36 H 2.449562 7.230837 10.606884 6.051084 6.828118 37 H 4.422073 8.723754 11.369329 6.589981 7.276409 38 H 6.770050 10.806054 12.691764 7.998576 8.785092 39 H 7.118073 9.748731 9.769053 5.809893 7.443344 40 H 4.919143 7.364799 7.974918 3.631109 5.590420 41 H 6.557861 4.511603 2.590678 2.242621 3.761667 42 H 8.861469 4.503951 2.591667 5.984008 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458652 44 H 4.156925 2.309378 6.129586 3.357636 2.073868 45 H 3.483353 3.833427 6.766255 2.730057 2.039104 46 H 4.209359 4.649955 5.476547 2.608506 5.161664 47 H 3.466512 4.391135 6.573764 3.933044 5.952803 48 H 4.608320 3.474446 4.879194 3.346269 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401535 0.000000 9 N 9.149605 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902628 0.000000 11 C 2.202393 1.319529 5.646978 11.309422 2.083590 12 C 2.426119 3.598539 3.370291 10.045084 3.464986 13 C 3.299056 4.401202 2.971500 10.015627 4.285085 14 C 4.598568 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356447 6.767155 16 C 4.683772 6.410881 1.303407 8.889194 5.954829 17 C 5.986429 8.013299 2.305160 7.757095 7.302856 18 C 5.199795 7.333549 1.377326 6.859996 6.501426 19 C 8.212905 10.341301 6.483990 1.162038 9.051962 20 C 5.586510 7.825184 2.460863 5.391117 6.800052 21 C 6.496880 8.754479 3.730214 4.829993 7.667238 22 C 7.223535 9.472705 4.874595 3.508029 8.282031 23 C 7.153950 9.352111 5.086559 2.591445 8.114438 24 C 6.333376 8.483504 4.247804 3.510765 7.293856 25 C 5.497810 7.681095 2.867051 4.833027 6.595711 26 C 4.046126 4.374281 4.428894 11.355115 4.672005 27 C 4.424970 4.466746 5.189293 11.529600 4.794656 28 C 5.516533 5.054133 6.538652 12.845464 5.653710 29 C 6.208650 5.531377 7.209827 13.931133 6.335998 30 C 5.945521 5.452607 6.688143 13.797031 6.243168 31 C 4.932881 4.895901 5.361837 12.574544 5.461985 32 H 2.099364 2.149293 6.311790 9.590233 1.081614 33 H 3.231099 2.147082 6.148221 12.258991 3.143907 34 H 3.201828 4.964697 1.937982 8.169618 4.325853 35 H 5.080488 6.137187 3.321330 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711435 8.154747 37 H 6.862221 9.081602 4.070836 5.633878 8.060608 38 H 8.054054 10.286595 5.833976 3.487586 9.081617 39 H 6.598455 8.626252 4.888262 3.493139 7.434518 40 H 5.089223 7.160159 2.518059 5.648466 6.162344 41 H 4.207378 4.510715 4.934046 10.724504 4.581881 42 H 7.157948 6.259511 8.283499 14.934051 7.164449 43 H 6.741328 6.134112 7.447121 14.706840 7.016188 44 H 3.253881 3.964113 4.089453 10.979824 4.115340 45 H 2.503606 4.182482 2.757604 9.222763 3.736342 46 H 5.620920 6.929864 2.987798 9.629767 6.638844 47 H 6.624319 7.908857 3.466988 10.530743 7.727013 48 H 6.082189 6.931855 4.177761 11.319920 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370265 1.552563 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965325 2.519973 1.503001 2.479400 17 C 7.201070 4.781590 4.814263 3.912139 4.671088 18 C 6.654100 4.379647 4.269152 3.668531 4.344414 19 C 10.347421 8.967269 8.931530 8.917520 9.256031 20 C 7.363528 5.360681 5.283150 4.931260 5.474574 21 C 8.356866 6.405021 6.528718 6.143627 6.764499 22 C 9.233398 7.485449 7.595809 7.341333 7.878818 23 C 9.229296 7.676549 7.630751 7.540171 7.927119 24 C 8.337959 6.830260 6.598515 6.595057 6.865481 25 C 7.362435 5.630388 5.342187 5.233177 5.556333 26 C 3.298437 2.513576 1.523527 2.534455 2.996353 27 C 3.698469 3.578584 2.531648 3.620543 3.664089 28 C 4.368068 4.719047 3.806486 4.768241 4.659182 29 C 4.692151 5.078043 4.349579 5.121795 5.098814 30 C 4.377420 4.391278 3.848008 4.420007 4.640091 31 C 3.687253 3.108497 2.562035 3.122627 3.617303 32 H 3.127963 4.450961 5.212200 6.617679 7.616826 33 H 1.081243 2.861085 3.568703 4.865854 5.897364 34 H 4.335543 2.645417 1.922151 2.490588 3.086362 35 H 4.918217 2.741261 2.168083 1.093866 2.154941 36 H 8.121782 5.739936 5.873584 4.948500 5.670589 37 H 8.604350 6.557591 6.819639 6.309622 7.042771 38 H 10.074160 8.348314 8.558671 8.273504 8.858492 39 H 8.582948 7.287369 6.940360 7.071514 7.207828 40 H 6.806512 5.139096 4.622463 4.606714 4.783134 41 H 3.970087 3.816286 2.721735 3.860952 3.815909 42 H 5.524750 6.125767 5.433381 6.173122 6.063918 43 H 5.035313 5.072337 4.697070 5.094414 5.353376 44 H 2.733552 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727268 4.170431 46 H 6.043584 4.214329 2.777254 2.166532 1.092312 47 H 6.835101 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941198 3.761912 2.452557 2.423085 25 C 4.156203 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555914 10.538425 7.375725 28 C 6.125460 8.527671 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960237 12.736002 9.093680 31 C 4.524968 6.847026 6.606917 11.493037 7.764078 32 H 6.734760 7.891974 7.003002 8.833035 7.088818 33 H 5.726391 7.627599 7.211631 11.268004 8.068057 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826437 2.740047 2.728140 4.582628 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049924 9.628217 13.939481 10.620299 43 H 6.511047 8.766982 8.659813 13.627682 9.867903 44 H 3.387554 5.143013 5.010740 9.886211 6.130923 45 H 2.546514 3.913559 3.528518 8.130961 4.476552 46 H 2.764271 4.797625 4.187034 8.566519 5.081475 47 H 2.690368 4.481642 4.391716 9.422115 5.575198 48 H 3.434142 5.704554 5.400858 10.235453 6.522958 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037207 9.080041 9.037085 7.928983 6.716766 27 C 8.706946 9.616766 9.374746 8.153616 7.066769 28 C 10.089808 11.000316 10.734778 9.492244 8.429269 29 C 10.846833 11.857038 11.718216 10.530617 9.386352 30 C 10.325529 11.435306 11.459012 10.365936 9.133234 31 C 8.970761 10.103966 10.188215 9.146922 7.882902 32 H 7.861676 8.307894 8.037756 7.274587 6.769214 33 H 9.091086 10.051036 10.100856 9.189859 8.135223 34 H 5.119817 6.011377 5.855897 4.737740 3.548399 35 H 6.800499 8.070176 8.399376 7.541776 6.166719 36 H 2.929322 4.249268 5.271651 5.283890 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056704 8.683345 7.410352 6.424807 42 H 11.924509 12.923849 12.756462 11.548465 10.425902 43 H 11.052964 12.214984 12.322072 11.275188 10.009889 44 H 7.096845 8.254941 8.566848 7.787654 6.550977 45 H 5.418770 6.521209 6.821023 6.100098 4.907629 46 H 6.437416 7.422772 7.300722 6.143300 4.914369 47 H 6.772037 7.925779 8.079175 7.113912 5.803911 48 H 7.827758 8.929300 8.928943 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636802 6.471260 7.242263 7.251099 33 H 3.123108 3.608489 4.018163 4.037132 3.598054 34 H 3.194382 3.608220 4.993309 5.875296 5.633125 35 H 2.758814 4.037039 4.994119 5.048805 4.095584 36 H 7.295104 8.311705 9.598270 10.022409 9.203768 37 H 8.338171 9.148753 10.518063 11.160997 10.515348 38 H 10.058888 10.640906 12.026469 12.853648 12.385873 39 H 8.153817 8.194060 9.479237 10.610489 10.587446 40 H 5.895936 6.129919 7.470298 8.476718 8.315541 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967093 4.035607 45 H 3.459161 4.487458 5.711462 6.131594 5.426067 46 H 3.320660 3.653173 4.737596 5.443680 5.226047 47 H 4.006115 4.725823 5.640502 5.962568 5.409028 48 H 2.663567 3.188116 3.927910 4.238671 3.852752 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956619 4.914235 0.000000 35 H 2.824333 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692571 8.555308 5.240098 5.202169 37 H 9.137853 8.320765 9.275903 5.648710 6.813202 38 H 11.038830 9.063635 10.896901 7.035359 8.940031 39 H 9.445055 7.327829 9.457102 5.023244 8.080639 40 H 7.124043 6.406709 7.537777 2.760488 5.623177 41 H 3.368442 5.282085 4.153973 3.166232 4.518355 42 H 3.389593 8.028324 4.804126 6.929048 6.056312 43 H 2.135144 8.044023 4.123773 6.554277 4.566896 44 H 2.794776 5.150980 2.700690 3.634142 2.571260 45 H 4.099361 4.583054 3.797434 2.546992 3.019473 46 H 4.247889 7.381617 6.215947 2.660785 3.061638 47 H 4.429023 8.571895 6.826821 3.898463 2.516648 48 H 3.068110 7.874327 5.718276 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308863 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301648 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814382 10.102516 7.348776 5.443109 42 H 11.085498 12.244296 13.925652 11.587188 9.496234 43 H 9.711948 11.159179 13.134119 11.549283 9.234263 44 H 6.034577 7.108870 9.064554 8.301798 6.104195 45 H 4.819495 5.519728 7.341613 6.672092 4.591772 46 H 5.809222 6.874068 8.448869 6.369906 4.033729 47 H 5.372343 6.959550 8.856144 7.532485 5.145944 48 H 6.701114 8.107872 9.919507 8.081775 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966555 4.514997 0.000000 45 H 4.563339 7.190332 6.075224 1.773787 0.000000 46 H 3.492221 6.400051 6.061616 4.762852 4.396052 47 H 4.894153 6.877870 5.989450 4.917824 4.818020 48 H 3.550418 5.136700 4.551169 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153393842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000116 -0.000000945 -0.000000756 2 9 -0.000000048 -0.000000193 -0.000000073 3 9 0.000000879 0.000001367 0.000000571 4 8 0.000000319 0.000000412 0.000000116 5 7 -0.000000988 0.000001001 0.000001433 6 7 -0.000000399 -0.000000202 -0.000000165 7 7 -0.000001111 0.000001522 0.000001753 8 7 0.000000071 -0.000000371 -0.000000235 9 7 -0.000000288 -0.000000216 0.000000007 10 6 -0.000000758 0.000000530 0.000001314 11 6 -0.000000281 -0.000000776 -0.000000224 12 6 -0.000000452 0.000000212 0.000000403 13 6 0.000000175 0.000000095 0.000000086 14 6 0.000000240 -0.000000233 -0.000000383 15 6 0.000000758 -0.000000082 -0.000000566 16 6 0.000000039 -0.000000547 -0.000000437 17 6 -0.000000147 -0.000001060 -0.000000723 18 6 -0.000000031 -0.000000629 -0.000000555 19 6 -0.000000224 -0.000000177 -0.000000073 20 6 -0.000000146 -0.000000549 -0.000000458 21 6 -0.000000390 -0.000000825 -0.000000428 22 6 -0.000000416 -0.000000778 -0.000000329 23 6 -0.000000200 -0.000000399 -0.000000230 24 6 0.000000040 -0.000000063 -0.000000060 25 6 0.000000075 -0.000000182 -0.000000168 26 6 0.000000273 0.000000352 0.000000148 27 6 0.000000540 0.000000757 0.000000274 28 6 0.000000710 0.000000990 0.000000383 29 6 0.000000621 0.000000810 0.000000308 30 6 0.000000364 0.000000450 0.000000134 31 6 0.000000207 0.000000262 0.000000063 32 1 -0.000000913 0.000000857 0.000001314 33 1 -0.000000604 0.000000442 0.000000676 34 1 0.000000140 0.000000158 0.000000036 35 1 0.000000127 -0.000000372 -0.000000479 36 1 -0.000000393 -0.000001313 -0.000000834 37 1 -0.000000624 -0.000001143 -0.000000541 38 1 -0.000000658 -0.000000980 -0.000000380 39 1 0.000000216 0.000000240 0.000000034 40 1 0.000000308 0.000000051 -0.000000132 41 1 0.000000573 0.000000888 0.000000367 42 1 0.000000736 0.000001033 0.000000384 43 1 0.000000301 0.000000314 0.000000079 44 1 -0.000000596 -0.000000215 0.000000115 45 1 -0.000000578 -0.000000319 0.000000062 46 1 0.000000874 0.000000092 -0.000000479 47 1 0.000000880 -0.000000333 -0.000000830 48 1 0.000000893 0.000000066 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000759 RMS 0.000000101 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= 1.32D-11 DEPred=-2.32D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.15113819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Quartic linear search produced a step of -0.62378. Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 -0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 -0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 0.00000 -0.00000 2.89666 R24 2.84026 0.00000 -0.00000 0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 -0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R31 2.77601 -0.00000 -0.00000 0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 0.00000 -0.00000 1.86111 A3 1.91398 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 -0.00000 0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20889 0.00000 -0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 -0.00000 0.00000 -0.00000 1.86998 A24 1.90938 0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 -0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 -0.00000 0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 -0.00000 0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 0.00000 2.09408 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.342245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017049 10.803557 2.800267 3 9 0 2.367687 9.393048 -0.053799 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115168 11.191255 5.098503 6 7 0 2.098569 10.919096 5.979710 7 7 0 2.727753 12.578490 4.577375 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758848 4.215551 11.981486 10 6 0 3.039443 11.775698 5.626274 11 6 0 1.508603 12.177249 4.271049 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056901 9.194241 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352997 7.109449 3.452106 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373150 10.060943 22 6 0 0.817160 5.799523 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268004 5.364660 9.017974 25 6 0 1.329342 5.937605 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964306 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826396 6.150794 33 1 0 0.881827 12.566881 3.480842 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964074 4.134456 36 1 0 -2.732089 7.071789 8.952311 37 1 0 -1.024517 6.785527 10.479748 38 1 0 0.627227 5.750542 11.978822 39 1 0 3.196426 4.971449 8.617810 40 1 0 1.520081 5.990582 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843371 -0.980662 43 1 0 -1.602561 11.481862 0.373420 44 1 0 -0.937600 11.088650 4.821835 45 1 0 -0.264826 10.108358 6.138165 46 1 0 -0.464706 6.500487 3.634449 47 1 0 -2.240776 6.497983 3.633346 48 1 0 -1.355303 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904226 5.598980 2.832830 0.000000 6 N 5.897990 5.201972 6.229324 3.087745 1.348211 7 N 7.617658 5.368579 5.632447 4.462120 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030893 10.150120 10 C 7.183257 5.873626 6.196088 4.046334 2.079170 11 C 6.594925 4.059612 5.214798 3.773705 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809501 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541438 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272712 7.996029 9.149154 20 C 3.980823 7.627108 9.487870 4.765583 6.028471 21 C 4.697831 8.716325 10.843324 6.088779 7.024699 22 C 6.071533 9.943518 11.643308 6.976334 7.934512 23 C 6.761467 10.213689 11.229752 6.781303 7.979719 24 C 6.292358 9.306082 9.926475 5.622816 7.116213 25 C 4.977433 7.985135 8.984962 4.484015 6.091868 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725794 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961157 6.948732 6.857889 4.775334 3.121048 33 H 6.793465 3.460632 4.977418 4.253115 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828119 37 H 4.422073 8.723767 11.369337 6.589991 7.276433 38 H 6.770049 10.806065 12.691770 7.998583 8.785114 39 H 7.118073 9.748723 9.769040 5.809883 7.443328 40 H 4.919144 7.364789 7.974904 3.631095 5.590398 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156929 2.309378 6.129584 3.357636 2.073868 45 H 3.483351 3.833425 6.766255 2.730058 2.039104 46 H 4.209359 4.649951 5.476544 2.608507 5.161663 47 H 3.466511 4.391132 6.573764 3.933045 5.952802 48 H 4.608319 3.474441 4.879195 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149610 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646978 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299055 4.401204 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170396 10.356444 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199794 7.333549 1.377326 6.859996 6.501425 19 C 8.212909 10.341302 6.483990 1.162038 9.051964 20 C 5.586511 7.825185 2.460863 5.391117 6.800052 21 C 6.496895 8.754494 3.730215 4.829993 7.667251 22 C 7.223549 9.472719 4.874596 3.508028 8.282044 23 C 7.153953 9.352112 5.086559 2.591445 8.114440 24 C 6.333365 8.483492 4.247803 3.510765 7.293844 25 C 5.497797 7.681081 2.867049 4.833027 6.595697 26 C 4.046128 4.374286 4.428894 11.355115 4.672011 27 C 4.424973 4.466751 5.189292 11.529598 4.794663 28 C 5.516537 5.054140 6.538651 12.845462 5.653719 29 C 6.208655 5.531387 7.209827 13.931132 6.336007 30 C 5.945525 5.452616 6.688143 13.797032 6.243177 31 C 4.932884 4.895908 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311788 9.590236 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201826 4.964696 1.937982 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853713 8.903577 3.348550 7.711437 8.154744 37 H 6.862245 9.081628 4.070839 5.633877 8.060632 38 H 8.054076 10.286617 5.833978 3.487586 9.081638 39 H 6.598436 8.626229 4.888260 3.493139 7.434496 40 H 5.089196 7.160132 2.518055 5.648465 6.162316 41 H 4.207380 4.510717 4.934045 10.724501 4.581887 42 H 7.157953 6.259521 8.283498 14.934049 7.164460 43 H 6.741332 6.134122 7.447121 14.706842 7.016196 44 H 3.253881 3.964113 4.089457 10.979833 4.115340 45 H 2.503606 4.182481 2.757608 9.222773 3.736342 46 H 5.620919 6.929864 2.987798 9.629764 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082190 6.931859 4.177761 11.319918 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671087 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931531 8.917520 9.256028 20 C 7.363530 5.360687 5.283152 4.931260 5.474571 21 C 8.356882 6.405036 6.528725 6.143629 6.764495 22 C 9.233412 7.485463 7.595816 7.341335 7.878814 23 C 9.229298 7.676555 7.630752 7.540171 7.927116 24 C 8.337947 6.830257 6.598510 6.595055 6.865480 25 C 7.362422 5.630383 5.342182 5.233174 5.556333 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391278 3.848008 4.420006 4.640088 31 C 3.687255 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568698 4.865852 5.897359 34 H 4.335538 2.645419 1.922151 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121785 5.739939 5.873585 4.948500 5.670587 37 H 8.604377 6.557614 6.819651 6.309627 7.042767 38 H 10.074182 8.348333 8.558680 8.273507 8.858487 39 H 8.582927 7.287360 6.940352 7.071510 7.207828 40 H 6.806485 5.139081 4.622451 4.606709 4.783136 41 H 3.970078 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173122 6.063916 43 H 5.035317 5.072336 4.697070 5.094413 5.353372 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908388 11.874839 8.755639 29 C 6.573442 8.982842 8.551299 12.920846 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734758 7.891969 7.003000 8.833036 7.088817 33 H 5.726391 7.627604 7.211634 11.268006 8.068060 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659814 13.627683 9.867903 44 H 3.387557 5.143019 5.010747 9.886219 6.130931 45 H 2.546514 3.913562 3.528523 8.130970 4.476560 46 H 2.764271 4.797625 4.187033 8.566516 5.081474 47 H 2.690367 4.481638 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037085 7.928978 6.716760 27 C 8.706951 9.616770 9.374745 8.153609 7.066762 28 C 10.089813 11.000320 10.734776 9.492237 8.429262 29 C 10.846838 11.857042 11.718215 10.530611 9.386345 30 C 10.325535 11.435312 11.459012 10.365931 9.133229 31 C 8.970768 10.103973 10.188216 9.146917 7.882897 32 H 7.861689 8.307907 8.037757 7.274573 6.769199 33 H 9.091102 10.051051 10.100859 9.189848 8.135211 34 H 5.119822 6.011381 5.855898 4.737736 3.548392 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410344 6.424799 42 H 11.924514 12.923853 12.756461 11.548458 10.425895 43 H 11.052971 12.214991 12.322073 11.275183 10.009883 44 H 7.096862 8.254958 8.566856 7.787653 6.550974 45 H 5.418787 6.521226 6.821032 6.100098 4.907627 46 H 6.437413 7.422768 7.300719 6.143300 4.914370 47 H 6.772028 7.925770 8.079169 7.113911 5.803911 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242276 7.251110 33 H 3.123101 3.608477 4.018150 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338182 9.148762 10.518073 11.161008 10.515360 38 H 10.058896 10.640913 12.026476 12.853656 12.385883 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895923 6.129905 7.470285 8.476705 8.315529 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443676 5.226042 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914229 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844003 8.692565 8.555314 5.240098 5.202169 37 H 9.137865 8.320787 9.275930 5.648719 6.813208 38 H 11.038839 9.063656 10.896924 7.035365 8.940035 39 H 9.445046 7.327806 9.457081 5.023236 8.080636 40 H 7.124031 6.406681 7.537752 2.760473 5.623173 41 H 3.368442 5.282095 4.153958 3.166231 4.518355 42 H 3.389593 8.028338 4.804119 6.929047 6.056312 43 H 2.135144 8.044033 4.123775 6.554277 4.566895 44 H 2.794775 5.150979 2.700693 3.634143 2.571260 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247885 7.381621 6.215938 2.660786 3.061638 47 H 4.429022 8.571897 6.826817 3.898462 2.516649 48 H 3.068107 7.874334 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814390 10.102521 7.348764 5.443095 42 H 11.085498 12.244306 13.925660 11.587177 9.496221 43 H 9.711948 11.159192 13.134129 11.549273 9.234251 44 H 6.034583 7.108896 9.064576 8.301791 6.104183 45 H 4.819497 5.519754 7.341634 6.672086 4.591759 46 H 5.809222 6.874063 8.448863 6.369907 4.033734 47 H 5.372339 6.959539 8.856133 7.532486 5.145950 48 H 6.701112 8.107869 9.919504 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400046 6.061611 4.762852 4.396052 47 H 4.894153 6.877869 5.989448 4.917825 4.818019 48 H 3.550421 5.136698 4.551164 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153297919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-91480.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1317. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000140 -0.000000991 -0.000000762 2 9 -0.000000044 -0.000000158 -0.000000109 3 9 0.000000891 0.000001374 0.000000562 4 8 0.000000252 0.000000353 0.000000102 5 7 -0.000000570 0.000000244 0.000000582 6 7 -0.000000712 0.000000333 0.000000726 7 7 -0.000000812 0.000000749 0.000001147 8 7 0.000000090 -0.000000377 -0.000000271 9 7 -0.000000271 -0.000000174 0.000000007 10 6 -0.000000836 0.000000646 0.000001027 11 6 -0.000000651 0.000000455 0.000000823 12 6 -0.000000374 -0.000000063 0.000000221 13 6 0.000000057 0.000000119 0.000000039 14 6 0.000000270 -0.000000254 -0.000000382 15 6 0.000000752 -0.000000094 -0.000000566 16 6 0.000000083 -0.000000490 -0.000000468 17 6 -0.000000181 -0.000001035 -0.000000728 18 6 -0.000000082 -0.000000661 -0.000000489 19 6 -0.000000146 -0.000000322 0.000000027 20 6 -0.000000160 -0.000000548 -0.000000399 21 6 -0.000000408 -0.000000806 -0.000000468 22 6 -0.000000456 -0.000000727 -0.000000309 23 6 -0.000000252 -0.000000331 -0.000000239 24 6 0.000000048 -0.000000080 -0.000000149 25 6 0.000000068 -0.000000197 -0.000000182 26 6 0.000000298 0.000000348 0.000000133 27 6 0.000000561 0.000000754 0.000000240 28 6 0.000000655 0.000000998 0.000000399 29 6 0.000000628 0.000000829 0.000000320 30 6 0.000000389 0.000000449 0.000000109 31 6 0.000000180 0.000000250 0.000000028 32 1 -0.000000951 0.000000790 0.000001263 33 1 -0.000000610 0.000000457 0.000000736 34 1 0.000000138 0.000000145 0.000000086 35 1 0.000000153 -0.000000412 -0.000000452 36 1 -0.000000354 -0.000001306 -0.000000847 37 1 -0.000000590 -0.000001111 -0.000000540 38 1 -0.000000632 -0.000000947 -0.000000355 39 1 0.000000233 0.000000194 0.000000029 40 1 0.000000286 0.000000025 -0.000000158 41 1 0.000000575 0.000000881 0.000000359 42 1 0.000000732 0.000001034 0.000000394 43 1 0.000000302 0.000000320 0.000000077 44 1 -0.000000522 -0.000000213 0.000000132 45 1 -0.000000532 -0.000000259 0.000000141 46 1 0.000000878 0.000000081 -0.000000475 47 1 0.000000869 -0.000000344 -0.000000841 48 1 0.000000897 0.000000068 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000020 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= 4.09D-12 DEPred=-3.34D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.84264919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -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 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.874459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973209 6.686265 2 9 0 -2.017049 10.803554 2.800266 3 9 0 2.367692 9.393055 -0.053796 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115165 11.191257 5.098503 6 7 0 2.098570 10.919097 5.979705 7 7 0 2.727743 12.578500 4.577375 8 7 0 -0.485001 7.382052 6.489157 9 7 0 3.758844 4.215545 11.981487 10 6 0 3.039439 11.775704 5.626269 11 6 0 1.508592 12.177256 4.271052 12 6 0 -0.112516 10.433351 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335511 4.372089 15 6 0 -1.352992 7.109446 3.452106 16 6 0 -1.469535 7.890079 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977918 4.697871 11.268853 20 6 0 0.125391 6.445012 8.681239 21 6 0 -0.112205 6.373166 10.060945 22 6 0 0.817167 5.799539 10.912017 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267994 5.364639 9.017971 25 6 0 1.329334 5.937585 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305670 1.964308 28 6 0 1.282526 9.740939 0.652594 29 6 0 0.310028 10.521393 0.047568 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984003 11.826403 6.150786 33 1 0 0.881812 12.566890 3.480849 34 1 0 0.929526 8.011447 5.323502 35 1 0 -2.212378 8.964070 4.134454 36 1 0 -2.732087 7.071791 8.952311 37 1 0 -1.024502 6.785559 10.479751 38 1 0 0.627241 5.750571 11.978826 39 1 0 3.196409 4.971414 8.617806 40 1 0 1.520067 5.990549 7.108870 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843375 -0.980660 43 1 0 -1.602561 11.481861 0.373421 44 1 0 -0.937603 11.088647 4.821836 45 1 0 -0.264826 10.108356 6.138166 46 1 0 -0.464701 6.500484 3.634451 47 1 0 -2.240771 6.497980 3.633343 48 1 0 -1.355296 7.415905 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431357 3.904225 5.598977 2.832832 0.000000 6 N 5.897990 5.201971 6.229315 3.087743 1.348211 7 N 7.617655 5.368575 5.632446 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030895 10.150126 10 C 7.183256 5.873622 6.196079 4.046335 2.079170 11 C 6.594920 4.059608 5.214800 3.773711 1.345978 12 C 4.082264 3.014365 5.819783 2.420188 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714109 3.809502 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321448 9.527365 4.987027 5.904087 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272714 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716319 10.843320 6.088773 7.024689 22 C 6.071533 9.943513 11.643304 6.976330 7.934505 23 C 6.761466 10.213689 11.229753 6.781304 7.979724 24 C 6.292357 9.306087 9.926482 5.622823 7.116230 25 C 4.977432 7.985141 8.984969 4.484023 6.091885 26 C 5.256062 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791650 4.725791 31 C 5.591022 1.354064 4.064782 3.681010 3.695381 32 H 7.961157 6.948728 6.857877 4.775334 3.121048 33 H 6.793457 3.460628 4.977428 4.253123 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606884 6.051084 6.828117 37 H 4.422073 8.723756 11.369328 6.589980 7.276412 38 H 6.770050 10.806057 12.691763 7.998576 8.785099 39 H 7.118072 9.748732 9.769051 5.809894 7.443354 40 H 4.919143 7.364799 7.974916 3.631111 5.590427 41 H 6.557861 4.511603 2.590678 2.242621 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127524 43 H 7.349189 2.553719 4.506499 5.761040 5.458653 44 H 4.156923 2.309378 6.129584 3.357636 2.073868 45 H 3.483348 3.833427 6.766255 2.730057 2.039105 46 H 4.209361 4.649952 5.476548 2.608507 5.161664 47 H 3.466515 4.391132 6.573765 3.933045 5.952802 48 H 4.608322 3.474443 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149618 11.217087 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902643 0.000000 11 C 2.202393 1.319529 5.646980 11.309433 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299053 4.401205 2.971501 10.015629 4.285086 14 C 4.598567 5.887867 2.477496 10.048368 5.715636 15 C 5.728480 6.915865 3.170395 10.356442 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986428 8.013297 2.305159 7.757095 7.302855 18 C 5.199797 7.333551 1.377326 6.859996 6.501429 19 C 8.212916 10.341314 6.483990 1.162038 9.051976 20 C 5.586515 7.825190 2.460862 5.391117 6.800058 21 C 6.496886 8.754484 3.730214 4.829993 7.667243 22 C 7.223543 9.472713 4.874595 3.508029 8.282039 23 C 7.153960 9.352122 5.086559 2.591445 8.114450 24 C 6.333386 8.483517 4.247804 3.510765 7.293869 25 C 5.497818 7.681105 2.867050 4.833027 6.595721 26 C 4.046123 4.374285 4.428894 11.355116 4.672007 27 C 4.424966 4.466750 5.189293 11.529600 4.794657 28 C 5.516529 5.054138 6.538651 12.845464 5.653711 29 C 6.208648 5.531382 7.209827 13.931134 6.336000 30 C 5.945519 5.452611 6.688143 13.797033 6.243170 31 C 4.932880 4.895904 5.361837 12.574546 5.461987 32 H 2.099364 2.149293 6.311794 9.590252 1.081614 33 H 3.231099 2.147082 6.148222 12.259001 3.143907 34 H 3.201826 4.964701 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853714 8.903575 3.348550 7.711435 8.154745 37 H 6.862225 9.081605 4.070836 5.633878 8.060611 38 H 8.054063 10.286603 5.833976 3.487586 9.081625 39 H 6.598467 8.626267 4.888262 3.493139 7.434534 40 H 5.089230 7.160170 2.518058 5.648466 6.162354 41 H 4.207372 4.510719 4.934046 10.724503 4.581882 42 H 7.157945 6.259516 8.283499 14.934051 7.164451 43 H 6.741327 6.134116 7.447121 14.706843 7.016190 44 H 3.253882 3.964112 4.089456 10.979833 4.115340 45 H 2.503608 4.182481 2.757608 9.222773 3.736343 46 H 5.620917 6.929868 2.987795 9.629761 6.638846 47 H 6.624317 7.908859 3.466985 10.530736 7.727014 48 H 6.082186 6.931859 4.177759 11.319915 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201068 4.781589 4.814262 3.912139 4.671088 18 C 6.654102 4.379649 4.269152 3.668531 4.344413 19 C 10.347432 8.967277 8.931532 8.917520 9.256026 20 C 7.363532 5.360686 5.283151 4.931260 5.474571 21 C 8.356871 6.405025 6.528719 6.143627 6.764497 22 C 9.233405 7.485454 7.595811 7.341333 7.878815 23 C 9.229304 7.676556 7.630753 7.540171 7.927114 24 C 8.337967 6.830266 6.598516 6.595056 6.865476 25 C 7.362442 5.630393 5.342188 5.233176 5.556329 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698465 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098814 30 C 4.377420 4.391278 3.848008 4.420006 4.640089 31 C 3.687253 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121781 5.739935 5.873583 4.948500 5.670589 37 H 8.604354 6.557594 6.819640 6.309623 7.042770 38 H 10.074167 8.348320 8.558673 8.273505 8.858489 39 H 8.582958 7.287376 6.940362 7.071512 7.207822 40 H 6.806518 5.139101 4.622464 4.606712 4.783129 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125767 5.433381 6.173122 6.063917 43 H 5.035313 5.072336 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727267 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423130 23 C 6.323196 5.204714 4.268579 1.429409 2.799678 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765069 27 C 4.871047 7.235785 6.555914 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493039 7.764079 32 H 6.734761 7.891972 7.003005 8.833051 7.088825 33 H 5.726391 7.627599 7.211632 11.268013 8.068061 34 H 2.449425 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582629 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143013 5.010743 9.886220 6.130928 45 H 2.546513 3.913558 3.528521 8.130971 4.476558 46 H 2.764271 4.797625 4.187032 8.566513 5.081472 47 H 2.690368 4.481642 4.391714 9.422108 5.575194 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037086 7.928983 6.716766 27 C 8.706946 9.616766 9.374746 8.153616 7.066769 28 C 10.089808 11.000316 10.734777 9.492243 8.429268 29 C 10.846833 11.857038 11.718216 10.530617 9.386351 30 C 10.325529 11.435307 11.459013 10.365936 9.133234 31 C 8.970762 10.103968 10.188217 9.146923 7.882902 32 H 7.861682 8.307903 8.037770 7.274602 6.769226 33 H 9.091091 10.051043 10.100864 9.189866 8.135228 34 H 5.119817 6.011377 5.855898 4.737741 3.548400 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929322 4.249268 5.271651 5.283890 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683344 7.410351 6.424806 42 H 11.924509 12.923849 12.756462 11.548464 10.425901 43 H 11.052965 12.214986 12.322073 11.275188 10.009889 44 H 7.096851 8.254949 8.566856 7.787661 6.550983 45 H 5.418775 6.521217 6.821032 6.100107 4.907637 46 H 6.437413 7.422768 7.300716 6.143294 4.914364 47 H 6.772033 7.925774 8.079168 7.113906 5.803905 48 H 7.827756 8.929297 8.928939 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636804 6.471263 7.242266 7.251102 33 H 3.123106 3.608486 4.018159 4.037130 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338171 9.148752 10.518063 11.160998 10.515350 38 H 10.058889 10.640906 12.026469 12.853649 12.385875 39 H 8.153818 8.194059 9.479236 10.610488 10.587446 40 H 5.895936 6.129918 7.470297 8.476717 8.315540 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320659 3.653173 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188117 3.927911 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504152 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956623 4.914235 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844002 8.692568 8.555307 5.240097 5.202169 37 H 9.137854 8.320767 9.275907 5.648710 6.813204 38 H 11.038832 9.063643 10.896909 7.035359 8.940032 39 H 9.445055 7.327848 9.457110 5.023246 8.080639 40 H 7.124042 6.406722 7.537782 2.760490 5.623176 41 H 3.368442 5.282087 4.153968 3.166231 4.518356 42 H 3.389593 8.028327 4.804124 6.929048 6.056312 43 H 2.135144 8.044026 4.123774 6.554277 4.566894 44 H 2.794775 5.150980 2.700689 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019471 46 H 4.247887 7.381620 6.215945 2.660784 3.061638 47 H 4.429022 8.571897 6.826819 3.898462 2.516648 48 H 3.068108 7.874330 5.718273 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301648 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814381 10.102515 7.348776 5.443109 42 H 11.085497 12.244296 13.925653 11.587187 9.496232 43 H 9.711947 11.159181 13.134121 11.549283 9.234261 44 H 6.034577 7.108876 9.064562 8.301806 6.104200 45 H 4.819493 5.519732 7.341620 6.672101 4.591779 46 H 5.809223 6.874065 8.448864 6.369899 4.033723 47 H 5.372344 6.959548 8.856139 7.532477 5.145938 48 H 6.701114 8.107870 9.919504 8.081769 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492223 6.400050 6.061614 4.762851 4.396052 47 H 4.894155 6.877869 5.989448 4.917823 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152807785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1980 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3409 3308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000000999 -0.000000758 2 9 -0.000000013 -0.000000162 -0.000000124 3 9 0.000000885 0.000001373 0.000000560 4 8 0.000000202 0.000000378 0.000000165 5 7 -0.000000451 0.000000200 0.000000704 6 7 -0.000000780 0.000000397 0.000000623 7 7 -0.000000761 0.000000765 0.000001038 8 7 0.000000077 -0.000000370 -0.000000338 9 7 -0.000000262 -0.000000189 0.000000025 10 6 -0.000000893 0.000000569 0.000001196 11 6 -0.000000760 0.000000468 0.000000767 12 6 -0.000000378 0.000000049 0.000000227 13 6 0.000000139 0.000000013 0.000000021 14 6 0.000000255 -0.000000244 -0.000000366 15 6 0.000000748 -0.000000100 -0.000000574 16 6 0.000000031 -0.000000491 -0.000000468 17 6 -0.000000224 -0.000001052 -0.000000684 18 6 -0.000000084 -0.000000628 -0.000000523 19 6 -0.000000338 -0.000000186 -0.000000166 20 6 -0.000000148 -0.000000554 -0.000000389 21 6 -0.000000372 -0.000000868 -0.000000347 22 6 -0.000000395 -0.000000762 -0.000000352 23 6 -0.000000175 -0.000000381 -0.000000166 24 6 0.000000068 -0.000000097 0.000000005 25 6 0.000000116 -0.000000183 -0.000000201 26 6 0.000000275 0.000000366 0.000000098 27 6 0.000000486 0.000000763 0.000000326 28 6 0.000000752 0.000000956 0.000000361 29 6 0.000000584 0.000000855 0.000000309 30 6 0.000000337 0.000000467 0.000000157 31 6 0.000000230 0.000000191 0.000000059 32 1 -0.000000929 0.000000801 0.000001263 33 1 -0.000000584 0.000000452 0.000000744 34 1 0.000000148 0.000000183 0.000000002 35 1 0.000000175 -0.000000419 -0.000000445 36 1 -0.000000376 -0.000001298 -0.000000850 37 1 -0.000000602 -0.000001137 -0.000000551 38 1 -0.000000653 -0.000000959 -0.000000408 39 1 0.000000217 0.000000232 0.000000017 40 1 0.000000301 0.000000039 -0.000000157 41 1 0.000000565 0.000000880 0.000000359 42 1 0.000000740 0.000001041 0.000000366 43 1 0.000000305 0.000000324 0.000000063 44 1 -0.000000507 -0.000000224 0.000000172 45 1 -0.000000511 -0.000000264 0.000000081 46 1 0.000000867 0.000000094 -0.000000479 47 1 0.000000877 -0.000000349 -0.000000845 48 1 0.000000890 0.000000060 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -5.32D-11 DEPred=-2.87D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.11479881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 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0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.593883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098568 10.919097 5.979711 7 7 0 2.727755 12.578489 4.577375 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215550 11.981486 10 6 0 3.039442 11.775699 5.626275 11 6 0 1.508604 12.177249 4.271048 12 6 0 -0.112515 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890083 5.802522 17 6 0 -2.182034 7.279770 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697875 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373149 10.060942 22 6 0 0.817160 5.799521 10.912014 23 6 0 2.015259 5.289618 10.393449 24 6 0 2.268004 5.364661 9.017974 25 6 0 1.329343 5.937606 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521389 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984003 11.826397 6.150797 33 1 0 0.881829 12.566880 3.480840 34 1 0 0.929524 8.011449 5.323502 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071789 8.952311 37 1 0 -1.024518 6.785524 10.479748 38 1 0 0.627226 5.750539 11.978822 39 1 0 3.196427 4.971452 8.617809 40 1 0 1.520083 5.990584 7.108874 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937600 11.088652 4.821834 45 1 0 -0.264827 10.108359 6.138164 46 1 0 -0.464706 6.500487 3.634450 47 1 0 -2.240777 6.497984 3.633347 48 1 0 -1.355304 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431361 3.904228 5.598980 2.832830 0.000000 6 N 5.897990 5.201973 6.229326 3.087745 1.348211 7 N 7.617659 5.368581 5.632447 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175351 9.030893 10.150121 10 C 7.183257 5.873627 6.196090 4.046334 2.079170 11 C 6.594926 4.059613 5.214797 3.773704 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527364 4.987028 5.904091 18 C 2.541438 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996029 9.149155 20 C 3.980823 7.627109 9.487870 4.765582 6.028471 21 C 4.697831 8.716326 10.843324 6.088779 7.024701 22 C 6.071532 9.943519 11.643307 6.976334 7.934514 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292358 9.306082 9.926474 5.622815 7.116213 25 C 4.977433 7.985135 8.984961 4.484015 6.091867 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695385 32 H 7.961156 6.948733 6.857892 4.775335 3.121048 33 H 6.793466 3.460634 4.977415 4.253113 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230839 10.606883 6.051084 6.828120 37 H 4.422072 8.723769 11.369337 6.589991 7.276436 38 H 6.770049 10.806066 12.691770 7.998583 8.785116 39 H 7.118073 9.748723 9.769038 5.809882 7.443327 40 H 4.919145 7.364789 7.974902 3.631093 5.590396 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156930 2.309379 6.129584 3.357636 2.073869 45 H 3.483352 3.833425 6.766255 2.730057 2.039104 46 H 4.209359 4.649950 5.476544 2.608508 5.161662 47 H 3.466510 4.391131 6.573764 3.933046 5.952802 48 H 4.608319 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149611 11.217075 7.629068 0.000000 10 C 1.320579 1.357134 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646977 11.309425 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299056 4.401204 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170396 10.356443 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212909 10.341302 6.483990 1.162038 9.051964 20 C 5.586510 7.825184 2.460863 5.391117 6.800051 21 C 6.496895 8.754495 3.730215 4.829993 7.667252 22 C 7.223550 9.472720 4.874597 3.508028 8.282045 23 C 7.153954 9.352112 5.086559 2.591445 8.114440 24 C 6.333365 8.483490 4.247803 3.510765 7.293843 25 C 5.497796 7.681080 2.867049 4.833027 6.595695 26 C 4.046129 4.374286 4.428894 11.355115 4.672012 27 C 4.424974 4.466751 5.189292 11.529598 4.794664 28 C 5.516539 5.054141 6.538651 12.845462 5.653721 29 C 6.208656 5.531388 7.209826 13.931132 6.336010 30 C 5.945526 5.452618 6.688143 13.797032 6.243179 31 C 4.932885 4.895909 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311787 9.590236 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201827 4.964695 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853712 8.903578 3.348550 7.711437 8.154744 37 H 6.862246 9.081630 4.070839 5.633877 8.060633 38 H 8.054078 10.286619 5.833978 3.487585 9.081640 39 H 6.598435 8.626226 4.888260 3.493139 7.434494 40 H 5.089194 7.160129 2.518055 5.648465 6.162313 41 H 4.207381 4.510717 4.934045 10.724500 4.581888 42 H 7.157955 6.259522 8.283498 14.934049 7.164462 43 H 6.741334 6.134124 7.447121 14.706842 7.016199 44 H 3.253881 3.964114 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757608 9.222774 3.736341 46 H 5.620920 6.929864 2.987798 9.629764 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082191 6.931859 4.177761 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347424 8.967277 8.931532 8.917520 9.256027 20 C 7.363530 5.360688 5.283152 4.931260 5.474571 21 C 8.356884 6.405038 6.528725 6.143629 6.764495 22 C 9.233414 7.485465 7.595816 7.341335 7.878814 23 C 9.229298 7.676556 7.630752 7.540171 7.927116 24 C 8.337946 6.830257 6.598510 6.595055 6.865480 25 C 7.362421 5.630383 5.342181 5.233174 5.556333 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719046 3.806486 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335537 2.645419 1.922151 2.490588 3.086362 35 H 4.918217 2.741259 2.168083 1.093866 2.154942 36 H 8.121787 5.739940 5.873585 4.948500 5.670587 37 H 8.604380 6.557616 6.819652 6.309627 7.042766 38 H 10.074185 8.348336 8.558681 8.273507 8.858487 39 H 8.582925 7.287360 6.940351 7.071510 7.207828 40 H 6.806483 5.139080 4.622450 4.606709 4.783137 41 H 3.970076 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527670 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920846 9.549410 30 C 5.867105 8.209151 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606918 11.493038 7.764079 32 H 6.734758 7.891969 7.002999 8.833036 7.088816 33 H 5.726392 7.627606 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387558 5.143020 5.010748 9.886221 6.130932 45 H 2.546514 3.913563 3.528524 8.130972 4.476561 46 H 2.764271 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481638 4.391712 9.422109 5.575193 48 H 3.434142 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716759 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000320 10.734775 9.492236 8.429261 29 C 10.846838 11.857043 11.718214 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103974 10.188217 9.146917 7.882896 32 H 7.861689 8.307907 8.037756 7.274572 6.769197 33 H 9.091104 10.051053 10.100859 9.189847 8.135209 34 H 5.119822 6.011382 5.855898 4.737735 3.548392 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287888 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683342 7.410343 6.424797 42 H 11.924514 12.923853 12.756460 11.548457 10.425894 43 H 11.052972 12.214992 12.322073 11.275183 10.009883 44 H 7.096865 8.254960 8.566858 7.787654 6.550975 45 H 5.418789 6.521228 6.821034 6.100099 4.907627 46 H 6.437412 7.422767 7.300719 6.143300 4.914370 47 H 6.772027 7.925770 8.079169 7.113911 5.803911 48 H 7.827755 8.929297 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242279 7.251112 33 H 3.123100 3.608474 4.018148 4.037124 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338183 9.148763 10.518074 11.161009 10.515362 38 H 10.058897 10.640913 12.026477 12.853657 12.385884 39 H 8.153806 8.194047 9.479223 10.610476 10.587435 40 H 5.895922 6.129904 7.470283 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844004 8.692564 8.555316 5.240097 5.202169 37 H 9.137867 8.320787 9.275934 5.648720 6.813209 38 H 11.038840 9.063657 10.896927 7.035366 8.940035 39 H 9.445045 7.327804 9.457079 5.023235 8.080636 40 H 7.124030 6.406678 7.537749 2.760472 5.623173 41 H 3.368442 5.282097 4.153955 3.166231 4.518356 42 H 3.389593 8.028341 4.804118 6.929047 6.056312 43 H 2.135144 8.044036 4.123777 6.554277 4.566895 44 H 2.794775 5.150979 2.700694 3.634143 2.571259 45 H 4.099360 4.583052 3.797436 2.546994 3.019469 46 H 4.247884 7.381621 6.215937 2.660786 3.061638 47 H 4.429021 8.571898 6.826817 3.898462 2.516649 48 H 3.068106 7.874335 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759015 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814390 10.102521 7.348762 5.443093 42 H 11.085498 12.244307 13.925660 11.587175 9.496219 43 H 9.711949 11.159193 13.134130 11.549272 9.234250 44 H 6.034585 7.108899 9.064579 8.301791 6.104182 45 H 4.819498 5.519756 7.341637 6.672086 4.591759 46 H 5.809221 6.874062 8.448862 6.369907 4.033734 47 H 5.372338 6.959538 8.856132 7.532486 5.145951 48 H 6.701112 8.107869 9.919503 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396052 47 H 4.894153 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153075957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2028 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1100 308. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000144 -0.000001011 -0.000000745 2 9 -0.000000024 -0.000000162 -0.000000115 3 9 0.000000924 0.000001365 0.000000541 4 8 0.000000266 0.000000310 0.000000106 5 7 -0.000000735 0.000000295 0.000000470 6 7 -0.000000623 0.000000319 0.000000839 7 7 -0.000000872 0.000000691 0.000001218 8 7 0.000000069 -0.000000362 -0.000000362 9 7 -0.000000246 -0.000000187 0.000000028 10 6 -0.000000769 0.000000722 0.000000919 11 6 -0.000000536 0.000000478 0.000000848 12 6 -0.000000412 -0.000000165 0.000000185 13 6 0.000000031 0.000000198 0.000000019 14 6 0.000000287 -0.000000244 -0.000000382 15 6 0.000000765 -0.000000099 -0.000000551 16 6 0.000000131 -0.000000501 -0.000000478 17 6 -0.000000226 -0.000001004 -0.000000730 18 6 -0.000000123 -0.000000682 -0.000000425 19 6 -0.000000268 -0.000000255 -0.000000081 20 6 -0.000000137 -0.000000559 -0.000000353 21 6 -0.000000425 -0.000000816 -0.000000473 22 6 -0.000000379 -0.000000757 -0.000000337 23 6 -0.000000201 -0.000000363 -0.000000138 24 6 0.000000038 -0.000000085 -0.000000097 25 6 0.000000087 -0.000000191 -0.000000199 26 6 0.000000281 0.000000354 0.000000140 27 6 0.000000553 0.000000751 0.000000257 28 6 0.000000600 0.000001023 0.000000406 29 6 0.000000633 0.000000832 0.000000311 30 6 0.000000402 0.000000437 0.000000117 31 6 0.000000180 0.000000255 0.000000035 32 1 -0.000000988 0.000000783 0.000001251 33 1 -0.000000601 0.000000439 0.000000757 34 1 0.000000153 0.000000145 0.000000092 35 1 0.000000149 -0.000000417 -0.000000449 36 1 -0.000000328 -0.000001306 -0.000000855 37 1 -0.000000587 -0.000001108 -0.000000552 38 1 -0.000000638 -0.000000941 -0.000000372 39 1 0.000000227 0.000000200 0.000000023 40 1 0.000000274 0.000000032 -0.000000168 41 1 0.000000587 0.000000877 0.000000357 42 1 0.000000732 0.000001031 0.000000403 43 1 0.000000304 0.000000319 0.000000080 44 1 -0.000000501 -0.000000198 0.000000119 45 1 -0.000000544 -0.000000252 0.000000181 46 1 0.000000872 0.000000085 -0.000000483 47 1 0.000000863 -0.000000346 -0.000000839 48 1 0.000000898 0.000000070 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000023 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= 5.64D-11 DEPred=-3.59D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.59813029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 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2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.10747 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 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-0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.602931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973211 6.686266 2 9 0 -2.017049 10.803554 2.800266 3 9 0 2.367692 9.393053 -0.053796 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115165 11.191257 5.098503 6 7 0 2.098569 10.919098 5.979706 7 7 0 2.727744 12.578499 4.577375 8 7 0 -0.485001 7.382052 6.489157 9 7 0 3.758844 4.215544 11.981486 10 6 0 3.039439 11.775705 5.626270 11 6 0 1.508594 12.177256 4.271051 12 6 0 -0.112516 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335511 4.372090 15 6 0 -1.352993 7.109446 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279772 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977918 4.697870 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112206 6.373163 10.060944 22 6 0 0.817166 5.799535 10.912016 23 6 0 2.015257 5.289615 10.393449 24 6 0 2.267995 5.364641 9.017972 25 6 0 1.329335 5.937588 8.174887 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310027 10.521392 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826404 6.150788 33 1 0 0.881815 12.566889 3.480847 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964070 4.134454 36 1 0 -2.732086 7.071793 8.952312 37 1 0 -1.024504 6.785553 10.479750 38 1 0 0.627239 5.750565 11.978825 39 1 0 3.196412 4.971419 8.617806 40 1 0 1.520069 5.990555 7.108870 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937603 11.088647 4.821836 45 1 0 -0.264827 10.108357 6.138166 46 1 0 -0.464701 6.500485 3.634451 47 1 0 -2.240772 6.497980 3.633344 48 1 0 -1.355297 7.415905 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431357 3.904225 5.598977 2.832832 0.000000 6 N 5.897990 5.201971 6.229317 3.087743 1.348211 7 N 7.617655 5.368576 5.632446 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030894 10.150127 10 C 7.183255 5.873623 6.196081 4.046335 2.079170 11 C 6.594920 4.059609 5.214800 3.773710 1.345978 12 C 4.082264 3.014365 5.819784 2.420188 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714109 3.809501 5.599081 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987027 5.904087 18 C 2.541438 6.340807 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716320 10.843321 6.088774 7.024692 22 C 6.071533 9.943514 11.643305 6.976330 7.934507 23 C 6.761467 10.213689 11.229753 6.781304 7.979724 24 C 6.292357 9.306086 9.926480 5.622822 7.116228 25 C 4.977432 7.985140 8.984968 4.484022 6.091883 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791650 4.725792 31 C 5.591022 1.354064 4.064782 3.681010 3.695382 32 H 7.961156 6.948729 6.857880 4.775335 3.121048 33 H 6.793458 3.460629 4.977426 4.253121 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051084 6.828116 37 H 4.422073 8.723758 11.369330 6.589982 7.276416 38 H 6.770050 10.806059 12.691764 7.998577 8.785103 39 H 7.118072 9.748731 9.769049 5.809892 7.443351 40 H 4.919143 7.364797 7.974914 3.631108 5.590423 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127525 43 H 7.349189 2.553719 4.506499 5.761040 5.458653 44 H 4.156923 2.309378 6.129584 3.357636 2.073868 45 H 3.483347 3.833426 6.766255 2.730057 2.039105 46 H 4.209361 4.649952 5.476548 2.608507 5.161664 47 H 3.466515 4.391131 6.573765 3.933045 5.952802 48 H 4.608322 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149619 11.217087 7.629067 0.000000 10 C 1.320579 1.357134 5.698283 9.902643 0.000000 11 C 2.202392 1.319529 5.646980 11.309434 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728481 6.915865 3.170395 10.356441 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986427 8.013297 2.305159 7.757095 7.302854 18 C 5.199797 7.333551 1.377326 6.859996 6.501429 19 C 8.212917 10.341314 6.483990 1.162038 9.051976 20 C 5.586515 7.825190 2.460862 5.391117 6.800058 21 C 6.496888 8.754487 3.730214 4.829993 7.667246 22 C 7.223545 9.472716 4.874595 3.508028 8.282042 23 C 7.153961 9.352122 5.086559 2.591445 8.114451 24 C 6.333384 8.483514 4.247804 3.510765 7.293867 25 C 5.497816 7.681102 2.867050 4.833027 6.595719 26 C 4.046124 4.374285 4.428894 11.355116 4.672008 27 C 4.424967 4.466750 5.189293 11.529599 4.794658 28 C 5.516531 5.054138 6.538651 12.845463 5.653713 29 C 6.208649 5.531383 7.209827 13.931133 6.336001 30 C 5.945521 5.452612 6.688143 13.797033 6.243172 31 C 4.932881 4.895905 5.361837 12.574546 5.461988 32 H 2.099364 2.149293 6.311794 9.590252 1.081614 33 H 3.231099 2.147082 6.148222 12.259001 3.143907 34 H 3.201827 4.964701 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944400 6.141040 36 H 6.853713 8.903575 3.348550 7.711435 8.154744 37 H 6.862229 9.081609 4.070837 5.633878 8.060615 38 H 8.054066 10.286607 5.833977 3.487586 9.081629 39 H 6.598464 8.626262 4.888261 3.493139 7.434530 40 H 5.089226 7.160165 2.518058 5.648465 6.162349 41 H 4.207374 4.510719 4.934046 10.724502 4.581883 42 H 7.157947 6.259517 8.283499 14.934050 7.164453 43 H 6.741328 6.134117 7.447121 14.706843 7.016191 44 H 3.253882 3.964112 4.089457 10.979834 4.115340 45 H 2.503607 4.182481 2.757609 9.222774 3.736343 46 H 5.620918 6.929868 2.987795 9.629760 6.638847 47 H 6.624317 7.908859 3.466985 10.530735 7.727014 48 H 6.082187 6.931859 4.177759 11.319914 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877248 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201069 4.781589 4.814262 3.912139 4.671088 18 C 6.654102 4.379649 4.269153 3.668531 4.344413 19 C 10.347432 8.967278 8.931532 8.917520 9.256025 20 C 7.363533 5.360687 5.283152 4.931260 5.474570 21 C 8.356874 6.405028 6.528720 6.143628 6.764496 22 C 9.233407 7.485457 7.595812 7.341334 7.878814 23 C 9.229305 7.676556 7.630753 7.540171 7.927114 24 C 8.337965 6.830266 6.598516 6.595056 6.865476 25 C 7.362440 5.630392 5.342188 5.233176 5.556329 26 C 3.298434 2.513575 1.523527 2.534455 2.996353 27 C 3.698465 3.578583 2.531648 3.620543 3.664090 28 C 4.368064 4.719046 3.806485 4.768241 4.659182 29 C 4.692149 5.078043 4.349579 5.121794 5.098813 30 C 4.377420 4.391278 3.848008 4.420006 4.640089 31 C 3.687253 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568701 4.865853 5.897361 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121781 5.739935 5.873583 4.948500 5.670589 37 H 8.604359 6.557598 6.819642 6.309624 7.042769 38 H 10.074171 8.348323 8.558674 8.273505 8.858488 39 H 8.582954 7.287375 6.940361 7.071512 7.207822 40 H 6.806513 5.139098 4.622462 4.606711 4.783129 41 H 3.970081 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606918 11.493039 7.764079 32 H 6.734761 7.891971 7.003005 8.833051 7.088824 33 H 5.726391 7.627599 7.211633 11.268013 8.068061 34 H 2.449425 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161683 38 H 6.864453 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143014 5.010744 9.886221 6.130929 45 H 2.546513 3.913558 3.528521 8.130972 4.476559 46 H 2.764271 4.797625 4.187032 8.566512 5.081471 47 H 2.690368 4.481642 4.391714 9.422107 5.575193 48 H 3.434142 5.704554 5.400857 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037209 9.080043 9.037086 7.928983 6.716765 27 C 8.706947 9.616767 9.374745 8.153615 7.066768 28 C 10.089809 11.000316 10.734777 9.492242 8.429267 29 C 10.846834 11.857039 11.718215 10.530616 9.386350 30 C 10.325531 11.435308 11.459013 10.365935 9.133233 31 C 8.970764 10.103969 10.188217 9.146922 7.882901 32 H 7.861684 8.307905 8.037770 7.274600 6.769223 33 H 9.091094 10.051046 10.100865 9.189864 8.135226 34 H 5.119818 6.011378 5.855898 4.737741 3.548398 35 H 6.800500 8.070177 8.399377 7.541775 6.166718 36 H 2.929321 4.249268 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261542 9.056703 8.683344 7.410350 6.424805 42 H 11.924510 12.923850 12.756462 11.548463 10.425900 43 H 11.052967 12.214987 12.322074 11.275187 10.009888 44 H 7.096854 8.254951 8.566857 7.787661 6.550982 45 H 5.418778 6.521219 6.821033 6.100107 4.907636 46 H 6.437412 7.422767 7.300716 6.143294 4.914364 47 H 6.772032 7.925773 8.079168 7.113906 5.803905 48 H 7.827755 8.929296 8.928939 7.816088 6.534916 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636806 6.471266 7.242268 7.251104 33 H 3.123105 3.608484 4.018157 4.037129 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338174 9.148754 10.518065 11.161000 10.515352 38 H 10.058891 10.640907 12.026471 12.853651 12.385877 39 H 8.153816 8.194057 9.479234 10.610486 10.587444 40 H 5.895934 6.129916 7.470295 8.476714 8.315538 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320659 3.653173 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956624 4.914234 0.000000 35 H 2.824332 7.117139 4.793905 3.491831 0.000000 36 H 7.844002 8.692566 8.555307 5.240097 5.202169 37 H 9.137857 8.320771 9.275911 5.648712 6.813205 38 H 11.038833 9.063647 10.896913 7.035360 8.940033 39 H 9.445054 7.327844 9.457107 5.023244 8.080638 40 H 7.124040 6.406717 7.537777 2.760487 5.623176 41 H 3.368442 5.282089 4.153966 3.166231 4.518356 42 H 3.389593 8.028329 4.804123 6.929047 6.056312 43 H 2.135144 8.044027 4.123774 6.554277 4.566894 44 H 2.794775 5.150980 2.700690 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019471 46 H 4.247887 7.381621 6.215944 2.660784 3.061639 47 H 4.429021 8.571898 6.826818 3.898462 2.516648 48 H 3.068108 7.874331 5.718272 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308861 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814382 10.102516 7.348774 5.443106 42 H 11.085497 12.244298 13.925654 11.587185 9.496230 43 H 9.711947 11.159183 13.134123 11.549281 9.234260 44 H 6.034578 7.108880 9.064566 8.301804 6.104197 45 H 4.819493 5.519737 7.341623 6.672100 4.591777 46 H 5.809223 6.874064 8.448863 6.369899 4.033724 47 H 5.372343 6.959547 8.856138 7.532478 5.145939 48 H 6.701114 8.107870 9.919504 8.081769 5.695854 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152730955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1980 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000088 -0.000000998 -0.000000774 2 9 -0.000000008 -0.000000162 -0.000000126 3 9 0.000000890 0.000001369 0.000000557 4 8 0.000000200 0.000000378 0.000000158 5 7 -0.000000442 0.000000259 0.000000625 6 7 -0.000000749 0.000000371 0.000000689 7 7 -0.000000829 0.000000752 0.000001002 8 7 0.000000080 -0.000000373 -0.000000300 9 7 -0.000000267 -0.000000184 0.000000020 10 6 -0.000000890 0.000000550 0.000001208 11 6 -0.000000759 0.000000478 0.000000773 12 6 -0.000000391 0.000000030 0.000000227 13 6 0.000000144 0.000000037 0.000000033 14 6 0.000000256 -0.000000247 -0.000000360 15 6 0.000000750 -0.000000102 -0.000000578 16 6 0.000000021 -0.000000482 -0.000000463 17 6 -0.000000187 -0.000001050 -0.000000703 18 6 -0.000000066 -0.000000651 -0.000000503 19 6 -0.000000201 -0.000000274 -0.000000038 20 6 -0.000000147 -0.000000551 -0.000000409 21 6 -0.000000395 -0.000000847 -0.000000414 22 6 -0.000000505 -0.000000717 -0.000000314 23 6 -0.000000198 -0.000000363 -0.000000201 24 6 0.000000066 -0.000000071 -0.000000137 25 6 0.000000073 -0.000000165 -0.000000196 26 6 0.000000274 0.000000366 0.000000103 27 6 0.000000495 0.000000760 0.000000317 28 6 0.000000735 0.000000964 0.000000364 29 6 0.000000587 0.000000853 0.000000311 30 6 0.000000344 0.000000464 0.000000153 31 6 0.000000220 0.000000196 0.000000059 32 1 -0.000000916 0.000000798 0.000001276 33 1 -0.000000575 0.000000441 0.000000754 34 1 0.000000148 0.000000181 0.000000007 35 1 0.000000175 -0.000000421 -0.000000446 36 1 -0.000000378 -0.000001303 -0.000000844 37 1 -0.000000602 -0.000001147 -0.000000545 38 1 -0.000000650 -0.000000972 -0.000000374 39 1 0.000000245 0.000000226 0.000000024 40 1 0.000000307 0.000000040 -0.000000141 41 1 0.000000566 0.000000880 0.000000358 42 1 0.000000740 0.000001040 0.000000369 43 1 0.000000307 0.000000324 0.000000065 44 1 -0.000000502 -0.000000227 0.000000173 45 1 -0.000000507 -0.000000256 0.000000081 46 1 0.000000867 0.000000094 -0.000000479 47 1 0.000000875 -0.000000350 -0.000000844 48 1 0.000000889 0.000000059 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 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= -7.28D-12 DEPred=-2.60D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.90426048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000016 0.000004 NO Predicted change in Energy=-6.512164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017048 10.803559 2.800266 3 9 0 2.367685 9.393042 -0.053800 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115171 11.191255 5.098502 6 7 0 2.098568 10.919098 5.979713 7 7 0 2.727759 12.578485 4.577372 8 7 0 -0.485001 7.382058 6.489159 9 7 0 3.758849 4.215551 11.981486 10 6 0 3.039445 11.775697 5.626275 11 6 0 1.508609 12.177246 4.271045 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.353000 7.109451 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182035 7.279768 8.045878 18 6 0 -0.861746 7.036278 7.768036 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112218 6.373139 10.060942 22 6 0 0.817155 5.799512 10.912013 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268009 5.364672 9.017975 25 6 0 1.329348 5.937617 8.174891 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964306 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521387 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984005 11.826396 6.150798 33 1 0 0.881836 12.566875 3.480835 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134458 36 1 0 -2.732090 7.071787 8.952311 37 1 0 -1.024527 6.785505 10.479746 38 1 0 0.627218 5.750521 11.978820 39 1 0 3.196436 4.971471 8.617812 40 1 0 1.520091 5.990603 7.108877 41 1 0 1.954790 8.699937 2.408056 42 1 0 0.430104 10.843367 -0.980664 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937598 11.088653 4.821834 45 1 0 -0.264825 10.108361 6.138164 46 1 0 -0.464709 6.500489 3.634450 47 1 0 -2.240779 6.497986 3.633349 48 1 0 -1.355307 7.415910 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431364 3.904228 5.598980 2.832829 0.000000 6 N 5.897992 5.201974 6.229330 3.087746 1.348211 7 N 7.617662 5.368582 5.632446 4.462117 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150120 10 C 7.183259 5.873628 6.196093 4.046334 2.079170 11 C 6.594930 4.059614 5.214795 3.773701 1.345978 12 C 4.082272 3.014365 5.819785 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987028 5.904093 18 C 2.541439 6.340810 8.784343 4.085920 5.319629 19 C 8.185959 11.573505 12.272711 7.996028 9.149154 20 C 3.980823 7.627110 9.487869 4.765583 6.028472 21 C 4.697830 8.716330 10.843327 6.088782 7.024709 22 C 6.071532 9.943522 11.643310 6.976337 7.934521 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292359 9.306080 9.926470 5.622812 7.116205 25 C 4.977434 7.985133 8.984957 4.484011 6.091859 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791650 4.725796 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948734 6.857896 4.775335 3.121048 33 H 6.793470 3.460634 4.977410 4.253109 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051085 6.828124 37 H 4.422072 8.723776 11.369343 6.589997 7.276450 38 H 6.770049 10.806071 12.691774 7.998588 8.785127 39 H 7.118074 9.748718 9.769032 5.809875 7.443314 40 H 4.919146 7.364783 7.974895 3.631084 5.590380 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156933 2.309379 6.129584 3.357636 2.073869 45 H 3.483355 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649950 5.476542 2.608508 5.161662 47 H 3.466507 4.391132 6.573763 3.933046 5.952802 48 H 4.608317 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401532 0.000000 9 N 9.149609 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902628 0.000000 11 C 2.202393 1.319529 5.646976 11.309423 2.083591 12 C 2.426118 3.598539 3.370294 10.045093 3.464986 13 C 3.299057 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170397 10.356444 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954827 17 C 5.986429 8.013302 2.305159 7.757095 7.302856 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212908 10.341300 6.483990 1.162038 9.051962 20 C 5.586511 7.825184 2.460863 5.391117 6.800051 21 C 6.496904 8.754504 3.730216 4.829993 7.667260 22 C 7.223557 9.472727 4.874597 3.508028 8.282052 23 C 7.153953 9.352111 5.086559 2.591445 8.114438 24 C 6.333356 8.483480 4.247802 3.510765 7.293832 25 C 5.497787 7.681069 2.867048 4.833027 6.595684 26 C 4.046131 4.374285 4.428894 11.355115 4.672013 27 C 4.424977 4.466750 5.189292 11.529598 4.794666 28 C 5.516542 5.054140 6.538650 12.845461 5.653724 29 C 6.208659 5.531388 7.209826 13.931132 6.336012 30 C 5.945528 5.452618 6.688143 13.797032 6.243181 31 C 4.932887 4.895909 5.361837 12.574545 5.461995 32 H 2.099364 2.149293 6.311786 9.590233 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201828 4.964693 1.937980 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903582 3.348550 7.711437 8.154747 37 H 6.862261 9.081646 4.070841 5.633877 8.060649 38 H 8.054089 10.286632 5.833979 3.487585 9.081652 39 H 6.598420 8.626208 4.888258 3.493139 7.434476 40 H 5.089176 7.160110 2.518054 5.648465 6.162293 41 H 4.207384 4.510715 4.934044 10.724500 4.581890 42 H 7.157957 6.259523 8.283498 14.934049 7.164464 43 H 6.741335 6.134125 7.447121 14.706842 7.016200 44 H 3.253880 3.964115 4.089458 10.979834 4.115340 45 H 2.503603 4.182481 2.757608 9.222774 3.736340 46 H 5.620921 6.929862 2.987799 9.629765 6.638846 47 H 6.624318 7.908857 3.466986 10.530738 7.727014 48 H 6.082193 6.931858 4.177761 11.319919 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781597 4.814265 3.912139 4.671085 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347423 8.967277 8.931532 8.917520 9.256028 20 C 7.363531 5.360689 5.283152 4.931260 5.474571 21 C 8.356892 6.405044 6.528729 6.143630 6.764494 22 C 9.233421 7.485470 7.595819 7.341336 7.878813 23 C 9.229297 7.676557 7.630752 7.540171 7.927116 24 C 8.337937 6.830252 6.598507 6.595054 6.865482 25 C 7.362412 5.630378 5.342178 5.233174 5.556335 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664088 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640087 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568695 4.865850 5.897355 34 H 4.335535 2.645419 1.922151 2.490587 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121791 5.739943 5.873586 4.948500 5.670585 37 H 8.604395 6.557628 6.819659 6.309629 7.042765 38 H 10.074196 8.348344 8.558686 8.273509 8.858485 39 H 8.582909 7.287351 6.940346 7.071509 7.207831 40 H 6.806466 5.139069 4.622442 4.606707 4.783141 41 H 3.970073 3.816286 2.721735 3.860952 3.815910 42 H 5.524749 6.125768 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094413 5.353371 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960239 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734758 7.891970 7.002999 8.833033 7.088815 33 H 5.726392 7.627609 7.211636 11.268005 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674064 3.406856 40 H 3.775244 4.030590 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659815 13.627683 9.867904 44 H 3.387559 5.143023 5.010749 9.886221 6.130933 45 H 2.546514 3.913566 3.528526 8.130972 4.476562 46 H 2.764271 4.797623 4.187033 8.566517 5.081474 47 H 2.690366 4.481635 4.391712 9.422109 5.575192 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037218 9.080050 9.037085 7.928974 6.716756 27 C 8.706954 9.616773 9.374744 8.153605 7.066757 28 C 10.089816 11.000322 10.734775 9.492233 8.429257 29 C 10.846842 11.857045 11.718214 10.530607 9.386341 30 C 10.325539 11.435315 11.459012 10.365927 9.133225 31 C 8.970773 10.103977 10.188217 9.146914 7.882893 32 H 7.861697 8.307914 8.037754 7.274560 6.769186 33 H 9.091112 10.051060 10.100858 9.189839 8.135201 34 H 5.119826 6.011384 5.855898 4.737732 3.548387 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261548 9.056708 8.683342 7.410340 6.424794 42 H 11.924517 12.923856 12.756460 11.548454 10.425891 43 H 11.052976 12.214995 12.322074 11.275180 10.009880 44 H 7.096871 8.254965 8.566858 7.787649 6.550970 45 H 5.418797 6.521234 6.821034 6.100094 4.907621 46 H 6.437411 7.422767 7.300720 6.143303 4.914373 47 H 6.772024 7.925767 8.079169 7.113914 5.803914 48 H 7.827754 8.929296 8.928942 7.816094 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242282 7.251115 33 H 3.123096 3.608469 4.018143 4.037120 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338189 9.148769 10.518079 11.161015 10.515368 38 H 10.058902 10.640917 12.026481 12.853662 12.385889 39 H 8.153801 8.194041 9.479217 10.610470 10.587430 40 H 5.895915 6.129896 7.470276 8.476697 8.315522 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956621 4.914225 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692567 8.555320 5.240097 5.202169 37 H 9.137873 8.320803 9.275949 5.648725 6.813211 38 H 11.038845 9.063670 10.896938 7.035370 8.940037 39 H 9.445040 7.327784 9.457065 5.023230 8.080634 40 H 7.124024 6.406658 7.537733 2.760462 5.623171 41 H 3.368442 5.282100 4.153950 3.166231 4.518355 42 H 3.389593 8.028345 4.804114 6.929047 6.056312 43 H 2.135144 8.044038 4.123775 6.554277 4.566895 44 H 2.794776 5.150979 2.700696 3.634143 2.571259 45 H 4.099360 4.583051 3.797437 2.546994 3.019468 46 H 4.247883 7.381622 6.215933 2.660786 3.061638 47 H 4.429021 8.571898 6.826815 3.898462 2.516649 48 H 3.068106 7.874336 5.718265 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308850 0.000000 38 H 4.710674 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814395 10.102525 7.348756 5.443085 42 H 11.085498 12.244313 13.925665 11.587169 9.496213 43 H 9.711950 11.159200 13.134135 11.549267 9.234245 44 H 6.034588 7.108910 9.064587 8.301783 6.104172 45 H 4.819502 5.519769 7.341646 6.672077 4.591747 46 H 5.809220 6.874061 8.448861 6.369911 4.033740 47 H 5.372336 6.959533 8.856127 7.532492 5.145958 48 H 6.701110 8.107868 9.919502 8.081777 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989447 4.917825 4.818018 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152904991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3150 1478. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000157 -0.000001015 -0.000000735 2 9 -0.000000029 -0.000000165 -0.000000113 3 9 0.000000942 0.000001362 0.000000527 4 8 0.000000266 0.000000279 0.000000116 5 7 -0.000000765 0.000000243 0.000000511 6 7 -0.000000630 0.000000371 0.000000775 7 7 -0.000000790 0.000000742 0.000001261 8 7 0.000000033 -0.000000332 -0.000000441 9 7 -0.000000266 -0.000000171 0.000000007 10 6 -0.000000763 0.000000697 0.000000908 11 6 -0.000000572 0.000000425 0.000000888 12 6 -0.000000393 -0.000000185 0.000000181 13 6 0.000000008 0.000000246 0.000000010 14 6 0.000000284 -0.000000233 -0.000000387 15 6 0.000000769 -0.000000105 -0.000000546 16 6 0.000000215 -0.000000540 -0.000000454 17 6 -0.000000281 -0.000000989 -0.000000714 18 6 -0.000000141 -0.000000667 -0.000000458 19 6 -0.000000320 -0.000000228 -0.000000129 20 6 -0.000000139 -0.000000565 -0.000000313 21 6 -0.000000411 -0.000000827 -0.000000426 22 6 -0.000000287 -0.000000795 -0.000000371 23 6 -0.000000218 -0.000000358 -0.000000105 24 6 0.000000033 -0.000000098 -0.000000012 25 6 0.000000136 -0.000000217 -0.000000217 26 6 0.000000291 0.000000348 0.000000134 27 6 0.000000531 0.000000755 0.000000279 28 6 0.000000588 0.000001021 0.000000434 29 6 0.000000641 0.000000835 0.000000292 30 6 0.000000393 0.000000436 0.000000124 31 6 0.000000203 0.000000243 0.000000054 32 1 -0.000000991 0.000000790 0.000001243 33 1 -0.000000619 0.000000458 0.000000729 34 1 0.000000170 0.000000151 0.000000087 35 1 0.000000142 -0.000000422 -0.000000451 36 1 -0.000000318 -0.000001311 -0.000000848 37 1 -0.000000586 -0.000001093 -0.000000558 38 1 -0.000000633 -0.000000928 -0.000000395 39 1 0.000000211 0.000000197 0.000000023 40 1 0.000000261 0.000000032 -0.000000182 41 1 0.000000588 0.000000883 0.000000350 42 1 0.000000733 0.000001032 0.000000398 43 1 0.000000298 0.000000322 0.000000079 44 1 -0.000000501 -0.000000194 0.000000103 45 1 -0.000000557 -0.000000242 0.000000178 46 1 0.000000867 0.000000087 -0.000000486 47 1 0.000000862 -0.000000345 -0.000000839 48 1 0.000000901 0.000000069 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000036 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.82D-11 DEPred=-6.51D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.49884723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 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2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 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0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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=-8.026889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973211 6.686266 2 9 0 -2.017049 10.803553 2.800266 3 9 0 2.367693 9.393054 -0.053796 4 8 0 1.083268 8.432204 4.456985 5 7 0 1.115164 11.191257 5.098503 6 7 0 2.098569 10.919098 5.979706 7 7 0 2.727743 12.578500 4.577376 8 7 0 -0.485001 7.382052 6.489157 9 7 0 3.758844 4.215543 11.981485 10 6 0 3.039438 11.775705 5.626270 11 6 0 1.508592 12.177257 4.271052 12 6 0 -0.112516 10.433351 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335511 4.372089 15 6 0 -1.352992 7.109445 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977917 4.697869 11.268852 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112205 6.373166 10.060945 22 6 0 0.817168 5.799537 10.912016 23 6 0 2.015257 5.289614 10.393449 24 6 0 2.267994 5.364638 9.017971 25 6 0 1.329334 5.937586 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809289 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984001 11.826404 6.150788 33 1 0 0.881813 12.566890 3.480849 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964070 4.134454 36 1 0 -2.732086 7.071794 8.952312 37 1 0 -1.024502 6.785558 10.479751 38 1 0 0.627241 5.750570 11.978826 39 1 0 3.196409 4.971414 8.617805 40 1 0 1.520067 5.990550 7.108869 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843374 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 -0.937603 11.088647 4.821835 45 1 0 -0.264828 10.108357 6.138165 46 1 0 -0.464701 6.500484 3.634452 47 1 0 -2.240771 6.497980 3.633343 48 1 0 -1.355296 7.415904 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899455 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904225 5.598977 2.832832 0.000000 6 N 5.897989 5.201971 6.229316 3.087743 1.348211 7 N 7.617653 5.368576 5.632446 4.462125 2.190075 8 N 2.554129 5.259445 7.415674 2.773447 4.359414 9 N 9.344968 12.690848 13.175353 9.030894 10.150127 10 C 7.183254 5.873623 6.196080 4.046335 2.079170 11 C 6.594919 4.059609 5.214801 3.773710 1.345978 12 C 4.082263 3.014365 5.819783 2.420189 1.442809 13 C 4.030442 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875588 2.435920 3.841394 15 C 3.714110 3.809501 5.599081 2.948700 5.046148 16 C 1.736434 4.219198 7.160984 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987027 5.904086 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272713 7.996030 9.149160 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716319 10.843320 6.088773 7.024689 22 C 6.071533 9.943513 11.643304 6.976330 7.934506 23 C 6.761467 10.213689 11.229753 6.781304 7.979725 24 C 6.292357 9.306087 9.926481 5.622823 7.116230 25 C 4.977432 7.985140 8.984968 4.484023 6.091885 26 C 5.256061 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158383 30 C 6.911243 2.342795 3.606130 4.791650 4.725792 31 C 5.591022 1.354064 4.064782 3.681010 3.695382 32 H 7.961155 6.948729 6.857879 4.775334 3.121048 33 H 6.793457 3.460629 4.977427 4.253122 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051083 6.828115 37 H 4.422073 8.723757 11.369328 6.589981 7.276413 38 H 6.770050 10.806058 12.691763 7.998576 8.785100 39 H 7.118072 9.748732 9.769050 5.809894 7.443354 40 H 4.919143 7.364798 7.974915 3.631110 5.590427 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127525 43 H 7.349188 2.553719 4.506499 5.761040 5.458653 44 H 4.156922 2.309378 6.129583 3.357636 2.073868 45 H 3.483346 3.833426 6.766255 2.730058 2.039105 46 H 4.209361 4.649952 5.476549 2.608507 5.161664 47 H 3.466516 4.391131 6.573765 3.933045 5.952802 48 H 4.608322 3.474443 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149619 11.217088 7.629067 0.000000 10 C 1.320579 1.357134 5.698283 9.902644 0.000000 11 C 2.202392 1.319529 5.646981 11.309434 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728480 6.915865 3.170394 10.356440 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986426 8.013296 2.305159 7.757094 7.302853 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212917 10.341314 6.483990 1.162038 9.051976 20 C 5.586515 7.825190 2.460862 5.391117 6.800057 21 C 6.496886 8.754485 3.730214 4.829993 7.667243 22 C 7.223543 9.472714 4.874595 3.508028 8.282039 23 C 7.153961 9.352123 5.086559 2.591445 8.114451 24 C 6.333386 8.483517 4.247804 3.510765 7.293870 25 C 5.497818 7.681105 2.867050 4.833027 6.595721 26 C 4.046123 4.374285 4.428894 11.355116 4.672008 27 C 4.424966 4.466751 5.189293 11.529599 4.794658 28 C 5.516530 5.054139 6.538651 12.845463 5.653713 29 C 6.208649 5.531384 7.209827 13.931133 6.336001 30 C 5.945520 5.452613 6.688143 13.797033 6.243172 31 C 4.932880 4.895905 5.361837 12.574546 5.461988 32 H 2.099364 2.149293 6.311794 9.590252 1.081614 33 H 3.231099 2.147082 6.148223 12.259002 3.143907 34 H 3.201827 4.964701 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944400 6.141041 36 H 6.853712 8.903573 3.348550 7.711435 8.154743 37 H 6.862225 9.081605 4.070836 5.633878 8.060611 38 H 8.054063 10.286603 5.833976 3.487586 9.081625 39 H 6.598467 8.626267 4.888261 3.493139 7.434534 40 H 5.089230 7.160169 2.518058 5.648465 6.162354 41 H 4.207373 4.510719 4.934046 10.724502 4.581882 42 H 7.157946 6.259517 8.283499 14.934050 7.164452 43 H 6.741328 6.134118 7.447121 14.706842 7.016191 44 H 3.253882 3.964112 4.089457 10.979835 4.115340 45 H 2.503608 4.182481 2.757609 9.222775 3.736343 46 H 5.620918 6.929869 2.987794 9.629759 6.638847 47 H 6.624317 7.908859 3.466985 10.530735 7.727014 48 H 6.082187 6.931859 4.177759 11.319913 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201067 4.781588 4.814262 3.912139 4.671088 18 C 6.654101 4.379649 4.269152 3.668531 4.344413 19 C 10.347432 8.967278 8.931532 8.917520 9.256025 20 C 7.363533 5.360686 5.283151 4.931260 5.474570 21 C 8.356872 6.405026 6.528719 6.143627 6.764496 22 C 9.233405 7.485456 7.595811 7.341333 7.878814 23 C 9.229305 7.676557 7.630753 7.540170 7.927113 24 C 8.337967 6.830267 6.598516 6.595056 6.865475 25 C 7.362442 5.630394 5.342188 5.233176 5.556328 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698465 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098814 30 C 4.377421 4.391277 3.848008 4.420006 4.640089 31 C 3.687254 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212202 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121779 5.739934 5.873583 4.948500 5.670590 37 H 8.604355 6.557595 6.819641 6.309623 7.042769 38 H 10.074168 8.348321 8.558673 8.273505 8.858488 39 H 8.582957 7.287377 6.940362 7.071512 7.207821 40 H 6.806517 5.139101 4.622464 4.606712 4.783128 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072336 4.697069 5.094412 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171882 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761356 2.484648 3.718514 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551298 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764079 32 H 6.734760 7.891970 7.003004 8.833051 7.088824 33 H 5.726391 7.627598 7.211632 11.268014 8.068061 34 H 2.449425 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387555 5.143013 5.010744 9.886221 6.130929 45 H 2.546513 3.913557 3.528521 8.130972 4.476559 46 H 2.764270 4.797625 4.187031 8.566511 5.081471 47 H 2.690368 4.481643 4.391714 9.422107 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037086 7.928983 6.716766 27 C 8.706946 9.616766 9.374745 8.153615 7.066768 28 C 10.089808 11.000316 10.734777 9.492243 8.429268 29 C 10.846833 11.857038 11.718215 10.530617 9.386351 30 C 10.325530 11.435308 11.459013 10.365936 9.133234 31 C 8.970763 10.103968 10.188217 9.146923 7.882902 32 H 7.861682 8.307903 8.037770 7.274602 6.769226 33 H 9.091092 10.051044 10.100865 9.189867 8.135228 34 H 5.119817 6.011377 5.855898 4.737741 3.548399 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929322 4.249268 5.271651 5.283890 4.287884 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056702 8.683344 7.410351 6.424806 42 H 11.924509 12.923849 12.756462 11.548463 10.425901 43 H 11.052966 12.214986 12.322073 11.275188 10.009888 44 H 7.096853 8.254951 8.566857 7.787663 6.550984 45 H 5.418777 6.521218 6.821034 6.100109 4.907638 46 H 6.437412 7.422766 7.300715 6.143293 4.914363 47 H 6.772033 7.925774 8.079168 7.113905 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636805 6.471265 7.242268 7.251103 33 H 3.123106 3.608485 4.018159 4.037131 3.598055 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338172 9.148753 10.518063 11.160998 10.515350 38 H 10.058889 10.640906 12.026469 12.853649 12.385876 39 H 8.153817 8.194059 9.479235 10.610487 10.587445 40 H 5.895935 6.129917 7.470296 8.476716 8.315539 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320660 3.653174 4.737597 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956623 4.914235 0.000000 35 H 2.824332 7.117140 4.793906 3.491831 0.000000 36 H 7.844002 8.692565 8.555306 5.240097 5.202169 37 H 9.137855 8.320766 9.275908 5.648710 6.813205 38 H 11.038832 9.063643 10.896910 7.035359 8.940033 39 H 9.445055 7.327849 9.457110 5.023246 8.080638 40 H 7.124042 6.406722 7.537781 2.760489 5.623176 41 H 3.368442 5.282088 4.153968 3.166232 4.518356 42 H 3.389593 8.028329 4.804125 6.929048 6.056312 43 H 2.135144 8.044027 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700689 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546995 3.019471 46 H 4.247887 7.381621 6.215945 2.660784 3.061639 47 H 4.429021 8.571898 6.826819 3.898462 2.516648 48 H 3.068108 7.874330 5.718274 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814381 10.102515 7.348775 5.443108 42 H 11.085497 12.244296 13.925653 11.587186 9.496231 43 H 9.711947 11.159182 13.134122 11.549282 9.234261 44 H 6.034577 7.108878 9.064564 8.301807 6.104200 45 H 4.819492 5.519734 7.341622 6.672103 4.591780 46 H 5.809223 6.874065 8.448863 6.369898 4.033722 47 H 5.372345 6.959548 8.856139 7.532476 5.145937 48 H 6.701115 8.107870 9.919504 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514995 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492224 6.400050 6.061614 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152930349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000070 -0.000000994 -0.000000774 2 9 -0.000000031 -0.000000153 -0.000000124 3 9 0.000000862 0.000001378 0.000000576 4 8 0.000000172 0.000000403 0.000000183 5 7 -0.000000345 0.000000187 0.000000723 6 7 -0.000000801 0.000000363 0.000000634 7 7 -0.000000779 0.000000734 0.000000996 8 7 0.000000095 -0.000000381 -0.000000280 9 7 -0.000000255 -0.000000194 0.000000034 10 6 -0.000000941 0.000000563 0.000001228 11 6 -0.000000805 0.000000526 0.000000737 12 6 -0.000000383 0.000000115 0.000000252 13 6 0.000000199 -0.000000063 0.000000040 14 6 0.000000240 -0.000000256 -0.000000348 15 6 0.000000741 -0.000000095 -0.000000586 16 6 -0.000000007 -0.000000475 -0.000000454 17 6 -0.000000186 -0.000001063 -0.000000681 18 6 -0.000000061 -0.000000635 -0.000000535 19 6 -0.000000223 -0.000000254 -0.000000065 20 6 -0.000000146 -0.000000556 -0.000000408 21 6 -0.000000403 -0.000000842 -0.000000388 22 6 -0.000000547 -0.000000697 -0.000000308 23 6 -0.000000155 -0.000000389 -0.000000192 24 6 0.000000078 -0.000000075 -0.000000143 25 6 0.000000066 -0.000000158 -0.000000217 26 6 0.000000271 0.000000379 0.000000104 27 6 0.000000495 0.000000760 0.000000317 28 6 0.000000785 0.000000949 0.000000327 29 6 0.000000567 0.000000860 0.000000328 30 6 0.000000337 0.000000470 0.000000153 31 6 0.000000241 0.000000185 0.000000028 32 1 -0.000000921 0.000000793 0.000001271 33 1 -0.000000584 0.000000450 0.000000739 34 1 0.000000143 0.000000197 -0.000000031 35 1 0.000000181 -0.000000421 -0.000000446 36 1 -0.000000384 -0.000001299 -0.000000853 37 1 -0.000000594 -0.000001148 -0.000000548 38 1 -0.000000654 -0.000000966 -0.000000369 39 1 0.000000244 0.000000220 0.000000015 40 1 0.000000309 0.000000031 -0.000000133 41 1 0.000000563 0.000000877 0.000000362 42 1 0.000000741 0.000001041 0.000000367 43 1 0.000000310 0.000000323 0.000000062 44 1 -0.000000506 -0.000000235 0.000000190 45 1 -0.000000500 -0.000000261 0.000000064 46 1 0.000000871 0.000000095 -0.000000475 47 1 0.000000884 -0.000000347 -0.000000846 48 1 0.000000887 0.000000056 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.68D-11 DEPred=-8.03D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.70582298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D11 -3.13853 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0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.878758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803557 2.800266 3 9 0 2.367687 9.393046 -0.053799 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098568 10.919097 5.979712 7 7 0 2.727756 12.578487 4.577374 8 7 0 -0.485001 7.382057 6.489159 9 7 0 3.758848 4.215551 11.981485 10 6 0 3.039443 11.775697 5.626276 11 6 0 1.508606 12.177247 4.271047 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352999 7.109450 3.452107 16 6 0 -1.469536 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817159 5.799519 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268006 5.364664 9.017974 25 6 0 1.329345 5.937610 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984004 11.826396 6.150798 33 1 0 0.881832 12.566878 3.480838 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024521 6.785518 10.479747 38 1 0 0.627224 5.750534 11.978821 39 1 0 3.196430 4.971458 8.617810 40 1 0 1.520085 5.990590 7.108875 41 1 0 1.954791 8.699939 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937599 11.088652 4.821834 45 1 0 -0.264826 10.108360 6.138164 46 1 0 -0.464707 6.500488 3.634450 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355306 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904228 5.598980 2.832829 0.000000 6 N 5.897990 5.201974 6.229327 3.087745 1.348211 7 N 7.617660 5.368582 5.632446 4.462118 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150120 10 C 7.183257 5.873628 6.196090 4.046333 2.079170 11 C 6.594927 4.059614 5.214796 3.773702 1.345978 12 C 4.082270 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251362 17 C 1.713962 6.321452 9.527364 4.987028 5.904091 18 C 2.541438 6.340810 8.784343 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149154 20 C 3.980823 7.627109 9.487869 4.765582 6.028471 21 C 4.697831 8.716328 10.843325 6.088780 7.024703 22 C 6.071532 9.943520 11.643308 6.976335 7.934516 23 C 6.761467 10.213690 11.229751 6.781303 7.979719 24 C 6.292358 9.306081 9.926472 5.622814 7.116210 25 C 4.977434 7.985135 8.984960 4.484013 6.091864 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961156 6.948734 6.857893 4.775334 3.121048 33 H 6.793468 3.460634 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051084 6.828121 37 H 4.422072 8.723771 11.369339 6.589993 7.276440 38 H 6.770049 10.806068 12.691771 7.998585 8.785119 39 H 7.118074 9.748721 9.769035 5.809880 7.443322 40 H 4.919145 7.364787 7.974900 3.631090 5.590391 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156932 2.309379 6.129584 3.357636 2.073869 45 H 3.483353 3.833426 6.766255 2.730057 2.039104 46 H 4.209358 4.649950 5.476543 2.608508 5.161662 47 H 3.466509 4.391131 6.573764 3.933046 5.952802 48 H 4.608318 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401533 0.000000 9 N 9.149609 11.217073 7.629068 0.000000 10 C 1.320578 1.357134 5.698277 9.902629 0.000000 11 C 2.202393 1.319529 5.646976 11.309424 2.083591 12 C 2.426118 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356444 6.767157 16 C 4.683769 6.410880 1.303407 8.889194 5.954826 17 C 5.986427 8.013300 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212908 10.341300 6.483990 1.162038 9.051962 20 C 5.586510 7.825184 2.460863 5.391117 6.800050 21 C 6.496897 8.754497 3.730216 4.829993 7.667254 22 C 7.223551 9.472722 4.874597 3.508028 8.282046 23 C 7.153953 9.352111 5.086559 2.591445 8.114438 24 C 6.333361 8.483486 4.247803 3.510765 7.293838 25 C 5.497793 7.681076 2.867048 4.833027 6.595691 26 C 4.046129 4.374286 4.428894 11.355115 4.672013 27 C 4.424975 4.466750 5.189292 11.529597 4.794664 28 C 5.516540 5.054140 6.538650 12.845461 5.653721 29 C 6.208657 5.531388 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797032 6.243180 31 C 4.932886 4.895909 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311786 9.590233 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201827 4.964694 1.937981 8.169618 4.325852 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853713 8.903579 3.348550 7.711437 8.154745 37 H 6.862250 9.081634 4.070840 5.633877 8.060637 38 H 8.054080 10.286622 5.833978 3.487585 9.081642 39 H 6.598429 8.626220 4.888259 3.493139 7.434487 40 H 5.089188 7.160122 2.518055 5.648465 6.162306 41 H 4.207382 4.510715 4.934045 10.724500 4.581888 42 H 7.157956 6.259522 8.283498 14.934048 7.164463 43 H 6.741334 6.134125 7.447121 14.706842 7.016199 44 H 3.253881 3.964114 4.089458 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736340 46 H 5.620920 6.929863 2.987798 9.629764 6.638846 47 H 6.624317 7.908857 3.466986 10.530737 7.727014 48 H 6.082191 6.931859 4.177761 11.319918 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967277 8.931531 8.917520 9.256028 20 C 7.363530 5.360688 5.283152 4.931260 5.474571 21 C 8.356886 6.405040 6.528727 6.143630 6.764495 22 C 9.233415 7.485466 7.595817 7.341335 7.878814 23 C 9.229297 7.676556 7.630752 7.540171 7.927116 24 C 8.337943 6.830256 6.598509 6.595055 6.865481 25 C 7.362418 5.630381 5.342180 5.233174 5.556334 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368061 4.719046 3.806486 4.768241 4.659180 29 C 4.692149 5.078043 4.349579 5.121794 5.098811 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616830 33 H 1.081244 2.861085 3.568697 4.865851 5.897357 34 H 4.335536 2.645419 1.922151 2.490588 3.086362 35 H 4.918217 2.741259 2.168083 1.093866 2.154942 36 H 8.121788 5.739941 5.873585 4.948500 5.670586 37 H 8.604384 6.557620 6.819654 6.309628 7.042766 38 H 10.074188 8.348338 8.558683 8.273508 8.858486 39 H 8.582919 7.287357 6.940349 7.071509 7.207829 40 H 6.806477 5.139076 4.622448 4.606709 4.783138 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125767 5.433381 6.173122 6.063915 43 H 5.035319 5.072337 4.697070 5.094413 5.353371 44 H 2.733555 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734757 7.891969 7.002998 8.833033 7.088815 33 H 5.726392 7.627607 7.211635 11.268005 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776349 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387558 5.143022 5.010749 9.886221 6.130932 45 H 2.546514 3.913564 3.528525 8.130972 4.476561 46 H 2.764271 4.797624 4.187033 8.566516 5.081474 47 H 2.690367 4.481637 4.391712 9.422109 5.575193 48 H 3.434142 5.704551 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928976 6.716758 27 C 8.706952 9.616770 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325537 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103975 10.188217 9.146916 7.882895 32 H 7.861690 8.307908 8.037754 7.274567 6.769192 33 H 9.091107 10.051055 10.100859 9.189844 8.135206 34 H 5.119823 6.011382 5.855898 4.737734 3.548390 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056706 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214993 12.322073 11.275182 10.009882 44 H 7.096867 8.254962 8.566858 7.787652 6.550973 45 H 5.418792 6.521230 6.821034 6.100097 4.907625 46 H 6.437412 7.422767 7.300719 6.143301 4.914371 47 H 6.772026 7.925769 8.079169 7.113912 5.803912 48 H 7.827755 8.929297 8.928942 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471277 7.242280 7.251113 33 H 3.123098 3.608472 4.018146 4.037122 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295105 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148764 10.518075 11.161011 10.515364 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153804 8.194044 9.479221 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320656 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956621 4.914226 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844005 8.692564 8.555317 5.240097 5.202169 37 H 9.137869 8.320791 9.275938 5.648721 6.813209 38 H 11.038842 9.063660 10.896930 7.035367 8.940036 39 H 9.445043 7.327796 9.457074 5.023233 8.080635 40 H 7.124029 6.406671 7.537744 2.760469 5.623172 41 H 3.368442 5.282097 4.153953 3.166231 4.518356 42 H 3.389593 8.028342 4.804117 6.929047 6.056313 43 H 2.135144 8.044037 4.123776 6.554277 4.566895 44 H 2.794775 5.150979 2.700695 3.634143 2.571260 45 H 4.099360 4.583052 3.797436 2.546994 3.019468 46 H 4.247884 7.381621 6.215935 2.660786 3.061638 47 H 4.429021 8.571897 6.826816 3.898462 2.516649 48 H 3.068106 7.874335 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348760 5.443090 42 H 11.085498 12.244309 13.925662 11.587173 9.496217 43 H 9.711950 11.159195 13.134132 11.549271 9.234249 44 H 6.034586 7.108903 9.064582 8.301789 6.104179 45 H 4.819500 5.519760 7.341639 6.672083 4.591755 46 H 5.809221 6.874062 8.448862 6.369909 4.033736 47 H 5.372338 6.959536 8.856130 7.532488 5.145953 48 H 6.701111 8.107868 9.919503 8.081775 5.695862 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153290678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 855 39. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3045 2472. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000144 -0.000001013 -0.000000734 2 9 -0.000000018 -0.000000168 -0.000000110 3 9 0.000000937 0.000001361 0.000000531 4 8 0.000000273 0.000000301 0.000000097 5 7 -0.000000800 0.000000299 0.000000487 6 7 -0.000000617 0.000000330 0.000000796 7 7 -0.000000847 0.000000718 0.000001261 8 7 0.000000062 -0.000000361 -0.000000383 9 7 -0.000000286 -0.000000163 -0.000000009 10 6 -0.000000733 0.000000742 0.000000901 11 6 -0.000000517 0.000000427 0.000000854 12 6 -0.000000416 -0.000000180 0.000000174 13 6 0.000000016 0.000000217 0.000000010 14 6 0.000000293 -0.000000235 -0.000000395 15 6 0.000000767 -0.000000099 -0.000000547 16 6 0.000000151 -0.000000510 -0.000000486 17 6 -0.000000235 -0.000001000 -0.000000729 18 6 -0.000000141 -0.000000676 -0.000000415 19 6 -0.000000095 -0.000000359 0.000000074 20 6 -0.000000145 -0.000000558 -0.000000335 21 6 -0.000000423 -0.000000810 -0.000000501 22 6 -0.000000459 -0.000000719 -0.000000316 23 6 -0.000000282 -0.000000320 -0.000000182 24 6 0.000000052 -0.000000081 -0.000000189 25 6 0.000000058 -0.000000179 -0.000000207 26 6 0.000000275 0.000000352 0.000000137 27 6 0.000000539 0.000000754 0.000000271 28 6 0.000000593 0.000001022 0.000000424 29 6 0.000000639 0.000000832 0.000000296 30 6 0.000000396 0.000000437 0.000000124 31 6 0.000000187 0.000000247 0.000000056 32 1 -0.000000988 0.000000788 0.000001250 33 1 -0.000000603 0.000000441 0.000000758 34 1 0.000000160 0.000000141 0.000000101 35 1 0.000000144 -0.000000414 -0.000000451 36 1 -0.000000321 -0.000001306 -0.000000860 37 1 -0.000000578 -0.000001109 -0.000000548 38 1 -0.000000621 -0.000000948 -0.000000352 39 1 0.000000253 0.000000182 0.000000030 40 1 0.000000278 0.000000028 -0.000000173 41 1 0.000000590 0.000000878 0.000000354 42 1 0.000000733 0.000001032 0.000000399 43 1 0.000000300 0.000000321 0.000000079 44 1 -0.000000505 -0.000000194 0.000000109 45 1 -0.000000554 -0.000000257 0.000000186 46 1 0.000000872 0.000000084 -0.000000484 47 1 0.000000859 -0.000000348 -0.000000838 48 1 0.000000900 0.000000072 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.36D-11 DEPred=-4.88D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.66375381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.635967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961944 7.973212 6.686266 2 9 0 -2.017050 10.803553 2.800265 3 9 0 2.367693 9.393054 -0.053796 4 8 0 1.083268 8.432205 4.456985 5 7 0 1.115164 11.191257 5.098503 6 7 0 2.098568 10.919099 5.979706 7 7 0 2.727743 12.578500 4.577376 8 7 0 -0.485000 7.382052 6.489157 9 7 0 3.758844 4.215542 11.981485 10 6 0 3.039438 11.775705 5.626270 11 6 0 1.508593 12.177257 4.271052 12 6 0 -0.112516 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335511 4.372089 15 6 0 -1.352992 7.109445 3.452106 16 6 0 -1.469535 7.890080 5.802521 17 6 0 -2.182032 7.279773 8.045879 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977917 4.697869 11.268852 20 6 0 0.125392 6.445013 8.681239 21 6 0 -0.112205 6.373165 10.060945 22 6 0 0.817167 5.799537 10.912016 23 6 0 2.015257 5.289614 10.393449 24 6 0 2.267994 5.364639 9.017971 25 6 0 1.329334 5.937586 8.174886 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174578 9.305669 1.964308 28 6 0 1.282526 9.740938 0.652594 29 6 0 0.310028 10.521392 0.047567 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984001 11.826405 6.150789 33 1 0 0.881814 12.566889 3.480848 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212377 8.964070 4.134454 36 1 0 -2.732086 7.071795 8.952313 37 1 0 -1.024502 6.785557 10.479751 38 1 0 0.627240 5.750569 11.978826 39 1 0 3.196410 4.971414 8.617805 40 1 0 1.520067 5.990551 7.108870 41 1 0 1.954796 8.699943 2.408058 42 1 0 0.430108 10.843373 -0.980661 43 1 0 -1.602561 11.481860 0.373420 44 1 0 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6.321448 9.527365 4.987027 5.904086 18 C 2.541438 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573506 12.272714 7.996030 9.149161 20 C 3.980823 7.627108 9.487871 4.765583 6.028473 21 C 4.697831 8.716320 10.843320 6.088773 7.024690 22 C 6.071533 9.943514 11.643304 6.976330 7.934506 23 C 6.761467 10.213690 11.229753 6.781304 7.979725 24 C 6.292357 9.306087 9.926481 5.622823 7.116230 25 C 4.977432 7.985140 8.984968 4.484023 6.091885 26 C 5.256061 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911243 2.342795 3.606130 4.791650 4.725792 31 C 5.591022 1.354064 4.064782 3.681010 3.695382 32 H 7.961155 6.948729 6.857880 4.775335 3.121048 33 H 6.793457 3.460629 4.977427 4.253122 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193161 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230836 10.606883 6.051083 6.828115 37 H 4.422073 8.723757 11.369329 6.589981 7.276413 38 H 6.770050 10.806058 12.691764 7.998576 8.785101 39 H 7.118072 9.748732 9.769050 5.809894 7.443354 40 H 4.919143 7.364798 7.974915 3.631110 5.590426 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984008 6.127525 43 H 7.349188 2.553719 4.506499 5.761040 5.458653 44 H 4.156922 2.309378 6.129583 3.357636 2.073868 45 H 3.483346 3.833426 6.766255 2.730058 2.039105 46 H 4.209361 4.649952 5.476548 2.608507 5.161664 47 H 3.466517 4.391131 6.573765 3.933045 5.952802 48 H 4.608322 3.474442 4.879196 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409656 6.401539 0.000000 9 N 9.149620 11.217089 7.629068 0.000000 10 C 1.320579 1.357134 5.698283 9.902645 0.000000 11 C 2.202392 1.319529 5.646981 11.309435 2.083590 12 C 2.426119 3.598539 3.370295 10.045095 3.464986 13 C 3.299054 4.401205 2.971501 10.015630 4.285087 14 C 4.598567 5.887867 2.477496 10.048367 5.715637 15 C 5.728480 6.915865 3.170394 10.356440 6.767157 16 C 4.683771 6.410882 1.303407 8.889194 5.954829 17 C 5.986426 8.013296 2.305159 7.757095 7.302853 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212918 10.341315 6.483990 1.162038 9.051977 20 C 5.586515 7.825190 2.460862 5.391117 6.800058 21 C 6.496887 8.754485 3.730214 4.829993 7.667244 22 C 7.223544 9.472714 4.874595 3.508029 8.282040 23 C 7.153961 9.352123 5.086559 2.591445 8.114451 24 C 6.333387 8.483517 4.247804 3.510765 7.293870 25 C 5.497818 7.681105 2.867050 4.833027 6.595721 26 C 4.046124 4.374286 4.428894 11.355117 4.672008 27 C 4.424967 4.466751 5.189293 11.529600 4.794658 28 C 5.516531 5.054139 6.538651 12.845464 5.653713 29 C 6.208649 5.531384 7.209827 13.931134 6.336002 30 C 5.945521 5.452613 6.688143 13.797033 6.243172 31 C 4.932881 4.895906 5.361837 12.574547 5.461989 32 H 2.099364 2.149293 6.311794 9.590253 1.081614 33 H 3.231099 2.147082 6.148223 12.259003 3.143907 34 H 3.201827 4.964701 1.937982 8.169619 4.325856 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853711 8.903573 3.348550 7.711435 8.154742 37 H 6.862225 9.081606 4.070836 5.633878 8.060612 38 H 8.054064 10.286604 5.833977 3.487586 9.081626 39 H 6.598467 8.626267 4.888261 3.493139 7.434534 40 H 5.089229 7.160169 2.518058 5.648466 6.162354 41 H 4.207373 4.510720 4.934046 10.724503 4.581883 42 H 7.157947 6.259518 8.283499 14.934051 7.164453 43 H 6.741328 6.134118 7.447121 14.706843 7.016192 44 H 3.253882 3.964112 4.089457 10.979836 4.115340 45 H 2.503608 4.182481 2.757609 9.222776 3.736343 46 H 5.620918 6.929869 2.987794 9.629759 6.638847 47 H 6.624317 7.908860 3.466985 10.530735 7.727015 48 H 6.082187 6.931860 4.177759 11.319914 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877248 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479399 17 C 7.201067 4.781588 4.814262 3.912139 4.671088 18 C 6.654101 4.379649 4.269152 3.668531 4.344413 19 C 10.347433 8.967279 8.931533 8.917520 9.256025 20 C 7.363533 5.360687 5.283152 4.931260 5.474570 21 C 8.356873 6.405027 6.528719 6.143627 6.764496 22 C 9.233406 7.485456 7.595812 7.341334 7.878814 23 C 9.229305 7.676557 7.630753 7.540171 7.927113 24 C 8.337967 6.830267 6.598516 6.595056 6.865475 25 C 7.362442 5.630394 5.342188 5.233176 5.556328 26 C 3.298435 2.513575 1.523527 2.534455 2.996353 27 C 3.698465 3.578583 2.531648 3.620543 3.664090 28 C 4.368065 4.719046 3.806485 4.768241 4.659182 29 C 4.692150 5.078043 4.349579 5.121794 5.098813 30 C 4.377421 4.391277 3.848008 4.420006 4.640089 31 C 3.687254 3.108496 2.562035 3.122626 3.617301 32 H 3.127963 4.450962 5.212203 6.617680 7.616829 33 H 1.081244 2.861085 3.568702 4.865853 5.897362 34 H 4.335543 2.645419 1.922152 2.490588 3.086361 35 H 4.918216 2.741260 2.168083 1.093866 2.154942 36 H 8.121779 5.739934 5.873583 4.948500 5.670590 37 H 8.604356 6.557596 6.819641 6.309623 7.042769 38 H 10.074169 8.348322 8.558674 8.273505 8.858488 39 H 8.582957 7.287377 6.940362 7.071512 7.207821 40 H 6.806517 5.139101 4.622464 4.606712 4.783128 41 H 3.970082 3.816285 2.721735 3.860953 3.815912 42 H 5.524750 6.125767 5.433381 6.173122 6.063917 43 H 5.035315 5.072336 4.697070 5.094412 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299056 6.765069 27 C 4.871047 7.235785 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755639 29 C 6.573442 8.982842 8.551298 12.920847 9.549411 30 C 5.867105 8.209150 7.960237 12.736003 9.093680 31 C 4.524967 6.847025 6.606917 11.493039 7.764079 32 H 6.734760 7.891970 7.003004 8.833052 7.088824 33 H 5.726391 7.627598 7.211633 11.268014 8.068061 34 H 2.449425 4.198627 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826438 2.740047 2.728141 4.582628 2.161682 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775245 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620298 43 H 6.511046 8.766981 8.659813 13.627684 9.867903 44 H 3.387555 5.143013 5.010744 9.886222 6.130930 45 H 2.546513 3.913557 3.528521 8.130973 4.476560 46 H 2.764271 4.797625 4.187031 8.566511 5.081471 47 H 2.690368 4.481642 4.391714 9.422107 5.575193 48 H 3.434142 5.704554 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037208 9.080042 9.037086 7.928983 6.716766 27 C 8.706946 9.616766 9.374746 8.153615 7.066768 28 C 10.089808 11.000316 10.734777 9.492243 8.429268 29 C 10.846833 11.857039 11.718216 10.530617 9.386351 30 C 10.325530 11.435308 11.459013 10.365936 9.133234 31 C 8.970763 10.103969 10.188217 9.146923 7.882902 32 H 7.861682 8.307904 8.037771 7.274602 6.769226 33 H 9.091092 10.051045 10.100865 9.189866 8.135228 34 H 5.119817 6.011378 5.855898 4.737741 3.548399 35 H 6.800500 8.070177 8.399377 7.541775 6.166719 36 H 2.929321 4.249268 5.271651 5.283890 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261541 9.056703 8.683344 7.410351 6.424806 42 H 11.924509 12.923849 12.756462 11.548463 10.425901 43 H 11.052966 12.214987 12.322074 11.275188 10.009888 44 H 7.096853 8.254951 8.566858 7.787663 6.550984 45 H 5.418777 6.521219 6.821034 6.100109 4.907638 46 H 6.437412 7.422766 7.300715 6.143293 4.914363 47 H 6.772033 7.925773 8.079167 7.113905 5.803904 48 H 7.827755 8.929296 8.928938 7.816087 6.534915 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647193 5.636806 6.471266 7.242269 7.251104 33 H 3.123106 3.608484 4.018158 4.037130 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295103 8.311704 9.598269 10.022408 9.203767 37 H 8.338172 9.148753 10.518064 11.160999 10.515351 38 H 10.058890 10.640906 12.026470 12.853650 12.385876 39 H 8.153817 8.194058 9.479235 10.610487 10.587445 40 H 5.895935 6.129917 7.470296 8.476716 8.315539 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320660 3.653174 4.737596 5.443679 5.226045 47 H 4.006115 4.725824 5.640503 5.962568 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956624 4.914234 0.000000 35 H 2.824332 7.117140 4.793905 3.491831 0.000000 36 H 7.844002 8.692564 8.555306 5.240096 5.202169 37 H 9.137855 8.320767 9.275909 5.648710 6.813205 38 H 11.038833 9.063644 10.896911 7.035359 8.940033 39 H 9.445055 7.327849 9.457110 5.023246 8.080638 40 H 7.124042 6.406722 7.537781 2.760489 5.623176 41 H 3.368442 5.282089 4.153967 3.166232 4.518356 42 H 3.389593 8.028330 4.804124 6.929048 6.056312 43 H 2.135144 8.044028 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700689 3.634143 2.571259 45 H 4.099360 4.583055 3.797434 2.546995 3.019471 46 H 4.247887 7.381621 6.215945 2.660784 3.061639 47 H 4.429021 8.571898 6.826819 3.898462 2.516648 48 H 3.068108 7.874331 5.718273 3.755435 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298456 4.957222 4.301647 0.000000 40 H 4.759010 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814381 10.102515 7.348775 5.443108 42 H 11.085497 12.244297 13.925653 11.587186 9.496231 43 H 9.711947 11.159182 13.134122 11.549282 9.234260 44 H 6.034577 7.108878 9.064565 8.301807 6.104200 45 H 4.819492 5.519735 7.341623 6.672103 4.591780 46 H 5.809223 6.874065 8.448863 6.369898 4.033722 47 H 5.372344 6.959548 8.856138 7.532476 5.145937 48 H 6.701115 8.107870 9.919504 8.081768 5.695853 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563338 7.190332 6.075223 1.773788 0.000000 46 H 3.492224 6.400050 6.061614 4.762852 4.396052 47 H 4.894155 6.877869 5.989447 4.917823 4.818019 48 H 3.550421 5.136699 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152525699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2866 33. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000073 -0.000001004 -0.000000775 2 9 -0.000000013 -0.000000157 -0.000000134 3 9 0.000000876 0.000001373 0.000000567 4 8 0.000000193 0.000000396 0.000000148 5 7 -0.000000401 0.000000251 0.000000578 6 7 -0.000000738 0.000000346 0.000000773 7 7 -0.000000869 0.000000683 0.000000962 8 7 0.000000117 -0.000000382 -0.000000288 9 7 -0.000000234 -0.000000203 0.000000051 10 6 -0.000000920 0.000000574 0.000001194 11 6 -0.000000741 0.000000580 0.000000773 12 6 -0.000000403 0.000000036 0.000000230 13 6 0.000000168 0.000000007 0.000000046 14 6 0.000000251 -0.000000257 -0.000000354 15 6 0.000000748 -0.000000100 -0.000000579 16 6 -0.000000031 -0.000000461 -0.000000473 17 6 -0.000000186 -0.000001049 -0.000000708 18 6 -0.000000080 -0.000000650 -0.000000494 19 6 -0.000000415 -0.000000144 -0.000000235 20 6 -0.000000137 -0.000000554 -0.000000420 21 6 -0.000000368 -0.000000868 -0.000000361 22 6 -0.000000388 -0.000000772 -0.000000349 23 6 -0.000000140 -0.000000393 -0.000000166 24 6 0.000000056 -0.000000084 0.000000008 25 6 0.000000118 -0.000000191 -0.000000169 26 6 0.000000280 0.000000371 0.000000112 27 6 0.000000508 0.000000756 0.000000306 28 6 0.000000748 0.000000963 0.000000342 29 6 0.000000580 0.000000853 0.000000325 30 6 0.000000348 0.000000466 0.000000147 31 6 0.000000206 0.000000206 0.000000041 32 1 -0.000000923 0.000000787 0.000001277 33 1 -0.000000572 0.000000432 0.000000762 34 1 0.000000141 0.000000180 0.000000004 35 1 0.000000178 -0.000000423 -0.000000444 36 1 -0.000000384 -0.000001304 -0.000000842 37 1 -0.000000615 -0.000001147 -0.000000546 38 1 -0.000000662 -0.000000967 -0.000000411 39 1 0.000000211 0.000000249 0.000000023 40 1 0.000000309 0.000000046 -0.000000148 41 1 0.000000565 0.000000876 0.000000362 42 1 0.000000740 0.000001039 0.000000373 43 1 0.000000311 0.000000322 0.000000066 44 1 -0.000000496 -0.000000230 0.000000184 45 1 -0.000000500 -0.000000257 0.000000086 46 1 0.000000870 0.000000094 -0.000000476 47 1 0.000000878 -0.000000348 -0.000000844 48 1 0.000000888 0.000000060 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000548 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 0.000000042 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= 3.00D-11 DEPred=-4.64D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.36893231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 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0.00826 D84 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 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-3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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=-1.050849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017048 10.803560 2.800266 3 9 0 2.367684 9.393041 -0.053801 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115172 11.191255 5.098502 6 7 0 2.098569 10.919098 5.979713 7 7 0 2.727762 12.578482 4.577370 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758849 4.215553 11.981486 10 6 0 3.039446 11.775696 5.626275 11 6 0 1.508611 12.177244 4.271043 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372093 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182035 7.279767 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697878 11.268852 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112220 6.373134 10.060941 22 6 0 0.817153 5.799508 10.912012 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268012 5.364678 9.017976 25 6 0 1.329350 5.937622 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521386 0.047565 30 6 0 -0.809291 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984006 11.826394 6.150798 33 1 0 0.881839 12.566873 3.480833 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212379 8.964079 4.134459 36 1 0 -2.732091 7.071785 8.952310 37 1 0 -1.024532 6.785497 10.479746 38 1 0 0.627214 5.750513 11.978818 39 1 0 3.196440 4.971481 8.617813 40 1 0 1.520095 5.990611 7.108878 41 1 0 1.954789 8.699936 2.408056 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937597 11.088654 4.821835 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464710 6.500490 3.634450 47 1 0 -2.240781 6.497987 3.633349 48 1 0 -1.355309 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904228 5.598980 2.832829 0.000000 6 N 5.897993 5.201974 6.229331 3.087747 1.348211 7 N 7.617663 5.368582 5.632445 4.462116 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359410 9 N 9.344968 12.690848 13.175349 9.030892 10.150119 10 C 7.183260 5.873628 6.196093 4.046333 2.079170 11 C 6.594931 4.059614 5.214793 3.773700 1.345978 12 C 4.082274 3.014366 5.819785 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340811 8.784343 4.085921 5.319629 19 C 8.185959 11.573505 12.272710 7.996028 9.149153 20 C 3.980823 7.627110 9.487869 4.765583 6.028472 21 C 4.697830 8.716332 10.843328 6.088784 7.024712 22 C 6.071532 9.943524 11.643310 6.976338 7.934523 23 C 6.761467 10.213690 11.229750 6.781302 7.979719 24 C 6.292359 9.306078 9.926468 5.622810 7.116201 25 C 4.977434 7.985132 8.984955 4.484008 6.091855 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695385 32 H 7.961159 6.948734 6.857897 4.775335 3.121048 33 H 6.793472 3.460634 4.977407 4.253108 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828126 37 H 4.422072 8.723779 11.369345 6.590000 7.276456 38 H 6.770049 10.806073 12.691775 7.998590 8.785131 39 H 7.118074 9.748716 9.769028 5.809872 7.443307 40 H 4.919146 7.364781 7.974892 3.631080 5.590373 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861470 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156935 2.309379 6.129585 3.357636 2.073869 45 H 3.483357 3.833426 6.766255 2.730057 2.039104 46 H 4.209357 4.649950 5.476541 2.608508 5.161662 47 H 3.466506 4.391132 6.573762 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401531 0.000000 9 N 9.149607 11.217069 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902626 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083591 12 C 2.426118 3.598539 3.370294 10.045092 3.464986 13 C 3.299057 4.401202 2.971501 10.015628 4.285088 14 C 4.598567 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170397 10.356445 6.767158 16 C 4.683769 6.410880 1.303407 8.889195 5.954827 17 C 5.986430 8.013304 2.305159 7.757095 7.302857 18 C 5.199795 7.333550 1.377326 6.859996 6.501425 19 C 8.212906 10.341297 6.483990 1.162038 9.051959 20 C 5.586511 7.825184 2.460863 5.391117 6.800050 21 C 6.496907 8.754507 3.730217 4.829992 7.667264 22 C 7.223559 9.472730 4.874597 3.508028 8.282055 23 C 7.153952 9.352109 5.086559 2.591445 8.114436 24 C 6.333351 8.483474 4.247802 3.510765 7.293826 25 C 5.497782 7.681063 2.867047 4.833027 6.595679 26 C 4.046131 4.374285 4.428893 11.355114 4.672014 27 C 4.424978 4.466748 5.189292 11.529597 4.794666 28 C 5.516543 5.054139 6.538650 12.845460 5.653724 29 C 6.208660 5.531387 7.209826 13.931131 6.336012 30 C 5.945529 5.452618 6.688143 13.797031 6.243181 31 C 4.932887 4.895909 5.361837 12.574545 5.461995 32 H 2.099364 2.149293 6.311786 9.590230 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201828 4.964692 1.937980 8.169618 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853716 8.903584 3.348550 7.711438 8.154748 37 H 6.862267 9.081653 4.070842 5.633877 8.060656 38 H 8.054093 10.286637 5.833979 3.487585 9.081657 39 H 6.598412 8.626199 4.888258 3.493139 7.434466 40 H 5.089168 7.160100 2.518053 5.648465 6.162284 41 H 4.207385 4.510713 4.934044 10.724499 4.581890 42 H 7.157958 6.259522 8.283498 14.934048 7.164465 43 H 6.741336 6.134125 7.447121 14.706841 7.016201 44 H 3.253880 3.964115 4.089458 10.979833 4.115340 45 H 2.503603 4.182481 2.757608 9.222773 3.736340 46 H 5.620922 6.929861 2.987799 9.629766 6.638846 47 H 6.624318 7.908856 3.466986 10.530738 7.727014 48 H 6.082193 6.931857 4.177762 11.319919 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781598 4.814265 3.912139 4.671084 18 C 6.654103 4.379654 4.269154 3.668531 4.344413 19 C 10.347421 8.967276 8.931531 8.917520 9.256029 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356895 6.405047 6.528731 6.143631 6.764494 22 C 9.233423 7.485472 7.595820 7.341336 7.878813 23 C 9.229296 7.676556 7.630752 7.540171 7.927117 24 C 8.337932 6.830249 6.598505 6.595054 6.865483 25 C 7.362407 5.630374 5.342176 5.233173 5.556336 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620542 3.664087 28 C 4.368059 4.719047 3.806486 4.768241 4.659179 29 C 4.692148 5.078044 4.349579 5.121794 5.098810 30 C 4.377422 4.391278 3.848008 4.420006 4.640086 31 C 3.687255 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335534 2.645419 1.922151 2.490587 3.086362 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121793 5.739945 5.873586 4.948500 5.670584 37 H 8.604402 6.557633 6.819662 6.309630 7.042764 38 H 10.074201 8.348347 8.558688 8.273509 8.858485 39 H 8.582901 7.287346 6.940343 7.071508 7.207832 40 H 6.806457 5.139063 4.622439 4.606707 4.783143 41 H 3.970072 3.816286 2.721734 3.860952 3.815909 42 H 5.524748 6.125768 5.433381 6.173121 6.063914 43 H 5.035318 5.072337 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209153 7.960239 12.736001 9.093681 31 C 4.524968 6.847029 6.606920 11.493038 7.764080 32 H 6.734757 7.891971 7.002999 8.833030 7.088815 33 H 5.726392 7.627611 7.211636 11.268003 8.068060 34 H 2.449424 4.198628 3.183606 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740042 2.728142 4.582627 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387559 5.143025 5.010750 9.886220 6.130933 45 H 2.546515 3.913568 3.528526 8.130971 4.476562 46 H 2.764272 4.797622 4.187033 8.566517 5.081474 47 H 2.690366 4.481634 4.391711 9.422109 5.575192 48 H 3.434141 5.704550 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706955 9.616773 9.374743 8.153603 7.066755 28 C 10.089817 11.000323 10.734775 9.492231 8.429256 29 C 10.846843 11.857046 11.718214 10.530605 9.386339 30 C 10.325541 11.435317 11.459012 10.365926 9.133223 31 C 8.970774 10.103978 10.188217 9.146913 7.882892 32 H 7.861701 8.307917 8.037752 7.274553 6.769179 33 H 9.091116 10.051062 10.100857 9.189834 8.135196 34 H 5.119827 6.011385 5.855898 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249266 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261549 9.056709 8.683341 7.410337 6.424791 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214996 12.322073 11.275179 10.009879 44 H 7.096873 8.254967 8.566857 7.787647 6.550967 45 H 5.418799 6.521236 6.821033 6.100091 4.907618 46 H 6.437411 7.422767 7.300721 6.143305 4.914375 47 H 6.772023 7.925766 8.079169 7.113916 5.803916 48 H 7.827754 8.929296 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242282 7.251115 33 H 3.123094 3.608467 4.018140 4.037118 3.598049 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161017 10.515371 38 H 10.058904 10.640919 12.026483 12.853663 12.385891 39 H 8.153798 8.194037 9.479214 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737589 5.443672 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956621 4.914224 0.000000 35 H 2.824333 7.117139 4.793906 3.491829 0.000000 36 H 7.844006 8.692568 8.555323 5.240098 5.202169 37 H 9.137876 8.320810 9.275955 5.648728 6.813212 38 H 11.038847 9.063675 10.896943 7.035371 8.940037 39 H 9.445037 7.327773 9.457057 5.023227 8.080633 40 H 7.124021 6.406648 7.537725 2.760458 5.623170 41 H 3.368442 5.282100 4.153947 3.166231 4.518355 42 H 3.389593 8.028345 4.804112 6.929047 6.056313 43 H 2.135144 8.044038 4.123774 6.554277 4.566895 44 H 2.794776 5.150979 2.700697 3.634143 2.571259 45 H 4.099360 4.583051 3.797437 2.546994 3.019468 46 H 4.247883 7.381622 6.215931 2.660786 3.061638 47 H 4.429021 8.571898 6.826814 3.898462 2.516650 48 H 3.068105 7.874337 5.718264 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458998 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814398 10.102527 7.348752 5.443081 42 H 11.085499 12.244315 13.925667 11.587166 9.496210 43 H 9.711951 11.159203 13.134137 11.549265 9.234242 44 H 6.034590 7.108915 9.064590 8.301778 6.104167 45 H 4.819504 5.519775 7.341649 6.672072 4.591741 46 H 5.809220 6.874060 8.448861 6.369913 4.033743 47 H 5.372334 6.959530 8.856126 7.532494 5.145961 48 H 6.701109 8.107867 9.919502 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966554 4.514997 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492217 6.400043 6.061609 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917825 4.818018 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153186925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2572 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000194 -0.000001003 -0.000000758 2 9 -0.000000005 -0.000000174 -0.000000110 3 9 0.000000965 0.000001353 0.000000509 4 8 0.000000271 0.000000255 0.000000126 5 7 -0.000000801 0.000000317 0.000000527 6 7 -0.000000626 0.000000390 0.000000693 7 7 -0.000000790 0.000000844 0.000001266 8 7 -0.000000026 -0.000000323 -0.000000407 9 7 -0.000000285 -0.000000162 -0.000000011 10 6 -0.000000728 0.000000627 0.000000969 11 6 -0.000000607 0.000000274 0.000000876 12 6 -0.000000397 -0.000000202 0.000000184 13 6 -0.000000013 0.000000313 0.000000002 14 6 0.000000290 -0.000000216 -0.000000389 15 6 0.000000780 -0.000000114 -0.000000547 16 6 0.000000273 -0.000000562 -0.000000438 17 6 -0.000000235 -0.000000998 -0.000000717 18 6 -0.000000095 -0.000000683 -0.000000471 19 6 -0.000000111 -0.000000353 0.000000065 20 6 -0.000000147 -0.000000560 -0.000000320 21 6 -0.000000434 -0.000000807 -0.000000517 22 6 -0.000000415 -0.000000740 -0.000000327 23 6 -0.000000276 -0.000000325 -0.000000149 24 6 0.000000035 -0.000000072 -0.000000184 25 6 0.000000071 -0.000000183 -0.000000221 26 6 0.000000286 0.000000340 0.000000124 27 6 0.000000518 0.000000757 0.000000290 28 6 0.000000561 0.000001024 0.000000470 29 6 0.000000651 0.000000835 0.000000270 30 6 0.000000389 0.000000435 0.000000130 31 6 0.000000201 0.000000236 0.000000091 32 1 -0.000000969 0.000000808 0.000001250 33 1 -0.000000605 0.000000457 0.000000732 34 1 0.000000179 0.000000152 0.000000091 35 1 0.000000138 -0.000000420 -0.000000454 36 1 -0.000000320 -0.000001315 -0.000000841 37 1 -0.000000585 -0.000001105 -0.000000555 38 1 -0.000000628 -0.000000948 -0.000000357 39 1 0.000000249 0.000000190 0.000000032 40 1 0.000000265 0.000000038 -0.000000161 41 1 0.000000587 0.000000889 0.000000342 42 1 0.000000733 0.000001033 0.000000395 43 1 0.000000295 0.000000324 0.000000079 44 1 -0.000000498 -0.000000195 0.000000090 45 1 -0.000000562 -0.000000238 0.000000165 46 1 0.000000859 0.000000089 -0.000000490 47 1 0.000000854 -0.000000350 -0.000000838 48 1 0.000000902 0.000000069 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001353 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 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= -9.09D-13 DEPred=-1.05D-11 R= 8.65D-02 Trust test= 8.65D-02 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.64186493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 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2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10747 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00000 -0.00000 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58241 0.00000 0.00000 0.00001 0.00001 -1.58240 D15 2.55479 0.00000 0.00000 0.00001 0.00001 2.55480 D16 0.51288 0.00000 0.00000 0.00001 0.00001 0.51289 D17 1.51313 0.00000 0.00000 0.00001 0.00001 1.51314 D18 -0.63285 0.00000 0.00000 0.00001 0.00001 -0.63285 D19 -2.67476 0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00000 3.03513 D34 -1.12943 -0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 0.00000 -0.00000 -0.00000 0.98373 D36 -1.15919 -0.00000 0.00000 0.00000 0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 -0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04401 0.00000 0.00000 0.00000 0.00000 -1.04400 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D47 -1.07149 0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09939 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00001 -0.00001 2.35965 D64 -0.80822 -0.00000 0.00000 -0.00000 -0.00000 -0.80823 D65 -1.77583 -0.00000 0.00000 -0.00001 -0.00001 -1.77584 D66 1.33947 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0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 -0.00000 -0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.896490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973210 6.686266 2 9 0 -2.017049 10.803556 2.800267 3 9 0 2.367688 9.393048 -0.053799 4 8 0 1.083267 8.432205 4.456985 5 7 0 1.115168 11.191256 5.098503 6 7 0 2.098569 10.919098 5.979709 7 7 0 2.727751 12.578493 4.577374 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758846 4.215547 11.981486 10 6 0 3.039442 11.775701 5.626272 11 6 0 1.508601 12.177251 4.271048 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349252 8.335514 4.372091 15 6 0 -1.352996 7.109448 3.452107 16 6 0 -1.469535 7.890082 5.802522 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861745 7.036277 7.768036 19 6 0 2.977919 4.697873 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112212 6.373151 10.060943 22 6 0 0.817161 5.799524 10.912015 23 6 0 2.015258 5.289617 10.393449 24 6 0 2.268002 5.364656 9.017974 25 6 0 1.329341 5.937602 8.174889 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984004 11.826400 6.150793 33 1 0 0.881825 12.566883 3.480842 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964074 4.134456 36 1 0 -2.732088 7.071790 8.952311 37 1 0 -1.024515 6.785530 10.479748 38 1 0 0.627228 5.750544 11.978823 39 1 0 3.196423 4.971444 8.617809 40 1 0 1.520080 5.990578 7.108874 41 1 0 1.954793 8.699940 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602562 11.481861 0.373420 44 1 0 -0.937600 11.088650 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464705 6.500486 3.634451 47 1 0 -2.240775 6.497983 3.633346 48 1 0 -1.355301 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431360 3.904226 5.598979 2.832831 0.000000 6 N 5.897991 5.201972 6.229323 3.087744 1.348211 7 N 7.617658 5.368579 5.632448 4.462122 2.190075 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690848 13.175352 9.030894 10.150124 10 C 7.183257 5.873625 6.196087 4.046335 2.079170 11 C 6.594924 4.059611 5.214798 3.773706 1.345978 12 C 4.082268 3.014364 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714107 3.809501 5.599079 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527364 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149158 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716325 10.843324 6.088778 7.024700 22 C 6.071533 9.943518 11.643308 6.976334 7.934514 23 C 6.761467 10.213689 11.229753 6.781304 7.979722 24 C 6.292358 9.306083 9.926476 5.622817 7.116217 25 C 4.977433 7.985136 8.984963 4.484017 6.091872 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158386 30 C 6.911244 2.342795 3.606130 4.791650 4.725794 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961157 6.948731 6.857888 4.775335 3.121048 33 H 6.793464 3.460631 4.977419 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723766 11.369336 6.589990 7.276432 38 H 6.770049 10.806064 12.691769 7.998582 8.785115 39 H 7.118073 9.748724 9.769041 5.809884 7.443333 40 H 4.919144 7.364790 7.974905 3.631096 5.590402 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127527 43 H 7.349189 2.553719 4.506499 5.761040 5.458655 44 H 4.156928 2.309377 6.129583 3.357636 2.073868 45 H 3.483350 3.833425 6.766255 2.730058 2.039105 46 H 4.209359 4.649951 5.476545 2.608508 5.161663 47 H 3.466512 4.391131 6.573763 3.933046 5.952802 48 H 4.608319 3.474441 4.879195 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149615 11.217081 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902637 0.000000 11 C 2.202392 1.319529 5.646978 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299055 4.401204 2.971501 10.015629 4.285087 14 C 4.598567 5.887867 2.477496 10.048368 5.715636 15 C 5.728481 6.915864 3.170396 10.356442 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986428 8.013299 2.305159 7.757095 7.302855 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212913 10.341308 6.483990 1.162038 9.051969 20 C 5.586513 7.825187 2.460863 5.391117 6.800055 21 C 6.496896 8.754495 3.730215 4.829993 7.667253 22 C 7.223551 9.472721 4.874596 3.508029 8.282047 23 C 7.153957 9.352117 5.086559 2.591445 8.114445 24 C 6.333371 8.483498 4.247803 3.510765 7.293850 25 C 5.497802 7.681087 2.867049 4.833027 6.595702 26 C 4.046127 4.374286 4.428894 11.355116 4.672011 27 C 4.424972 4.466751 5.189292 11.529599 4.794662 28 C 5.516536 5.054141 6.538651 12.845463 5.653719 29 C 6.208654 5.531387 7.209826 13.931133 6.336007 30 C 5.945524 5.452616 6.688143 13.797032 6.243176 31 C 4.932883 4.895907 5.361836 12.574546 5.461991 32 H 2.099364 2.149293 6.311790 9.590243 1.081614 33 H 3.231098 2.147082 6.148221 12.258997 3.143907 34 H 3.201827 4.964697 1.937981 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853714 8.903578 3.348550 7.711436 8.154745 37 H 6.862244 9.081627 4.070839 5.633878 8.060632 38 H 8.054077 10.286619 5.833978 3.487586 9.081640 39 H 6.598442 8.626237 4.888260 3.493139 7.434504 40 H 5.089201 7.160139 2.518055 5.648465 6.162322 41 H 4.207378 4.510718 4.934046 10.724502 4.581886 42 H 7.157952 6.259521 8.283498 14.934050 7.164459 43 H 6.741331 6.134121 7.447121 14.706842 7.016196 44 H 3.253882 3.964113 4.089458 10.979835 4.115340 45 H 2.503606 4.182481 2.757609 9.222775 3.736342 46 H 5.620919 6.929866 2.987796 9.629762 6.638847 47 H 6.624317 7.908859 3.466986 10.530737 7.727014 48 H 6.082189 6.931859 4.177760 11.319916 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347428 8.967278 8.931532 8.917520 9.256027 20 C 7.363532 5.360688 5.283152 4.931260 5.474571 21 C 8.356883 6.405036 6.528725 6.143629 6.764495 22 C 9.233414 7.485464 7.595816 7.341335 7.878814 23 C 9.229301 7.676557 7.630753 7.540171 7.927115 24 C 8.337952 6.830259 6.598512 6.595055 6.865479 25 C 7.362426 5.630385 5.342183 5.233175 5.556332 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391278 3.848007 4.420006 4.640088 31 C 3.687254 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212204 6.617680 7.616830 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335539 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121785 5.739939 5.873584 4.948500 5.670587 37 H 8.604376 6.557612 6.819650 6.309626 7.042767 38 H 10.074183 8.348333 8.558680 8.273507 8.858487 39 H 8.582932 7.287364 6.940354 7.071510 7.207826 40 H 6.806490 5.139084 4.622453 4.606709 4.783134 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433380 6.173121 6.063915 43 H 5.035316 5.072336 4.697069 5.094412 5.353372 44 H 2.733554 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573441 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891971 7.003002 8.833043 7.088820 33 H 5.726391 7.627604 7.211634 11.268010 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387557 5.143019 5.010747 9.886222 6.130932 45 H 2.546514 3.913562 3.528524 8.130973 4.476561 46 H 2.764271 4.797623 4.187032 8.566514 5.081472 47 H 2.690367 4.481639 4.391713 9.422109 5.575193 48 H 3.434141 5.704552 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037086 7.928979 6.716761 27 C 8.706950 9.616770 9.374745 8.153610 7.066763 28 C 10.089812 11.000319 10.734776 9.492238 8.429263 29 C 10.846838 11.857042 11.718215 10.530612 9.386346 30 C 10.325535 11.435312 11.459013 10.365931 9.133229 31 C 8.970768 10.103973 10.188217 9.146918 7.882897 32 H 7.861691 8.307910 8.037763 7.274581 6.769205 33 H 9.091103 10.051053 10.100862 9.189852 8.135214 34 H 5.119822 6.011381 5.855898 4.737737 3.548393 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683344 7.410346 6.424800 42 H 11.924513 12.923853 12.756461 11.548459 10.425896 43 H 11.052971 12.214991 12.322073 11.275184 10.009884 44 H 7.096863 8.254959 8.566858 7.787656 6.550977 45 H 5.418787 6.521227 6.821034 6.100101 4.907629 46 H 6.437411 7.422766 7.300717 6.143298 4.914368 47 H 6.772029 7.925771 8.079169 7.113910 5.803910 48 H 7.827755 8.929296 8.928940 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636812 6.471273 7.242275 7.251109 33 H 3.123102 3.608478 4.018151 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338181 9.148761 10.518072 11.161007 10.515359 38 H 10.058896 10.640912 12.026476 12.853656 12.385882 39 H 8.153809 8.194050 9.479226 10.610479 10.587437 40 H 5.895925 6.129907 7.470286 8.476706 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914230 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692566 8.555313 5.240097 5.202169 37 H 9.137864 8.320787 9.275929 5.648718 6.813208 38 H 11.038839 9.063658 10.896925 7.035365 8.940035 39 H 9.445047 7.327815 9.457087 5.023237 8.080636 40 H 7.124032 6.406689 7.537756 2.760475 5.623173 41 H 3.368442 5.282095 4.153959 3.166232 4.518356 42 H 3.389593 8.028337 4.804120 6.929048 6.056312 43 H 2.135144 8.044033 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700692 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019469 46 H 4.247886 7.381622 6.215940 2.660786 3.061639 47 H 4.429021 8.571898 6.826817 3.898463 2.516648 48 H 3.068107 7.874333 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814389 10.102521 7.348766 5.443097 42 H 11.085497 12.244305 13.925660 11.587178 9.496222 43 H 9.711948 11.159191 13.134129 11.549274 9.234252 44 H 6.034583 7.108895 9.064577 8.301794 6.104186 45 H 4.819497 5.519752 7.341635 6.672090 4.591763 46 H 5.809221 6.874062 8.448862 6.369905 4.033731 47 H 5.372340 6.959540 8.856133 7.532485 5.145948 48 H 6.701112 8.107869 9.919503 8.081772 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492222 6.400047 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152850115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000009 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2866 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1351 732. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000120 -0.000001001 -0.000000769 2 9 -0.000000052 -0.000000143 -0.000000127 3 9 0.000000869 0.000001378 0.000000572 4 8 0.000000170 0.000000368 0.000000175 5 7 -0.000000302 0.000000091 0.000000648 6 7 -0.000000812 0.000000434 0.000000719 7 7 -0.000000731 0.000000691 0.000000955 8 7 0.000000051 -0.000000357 -0.000000320 9 7 -0.000000280 -0.000000167 0.000000007 10 6 -0.000000967 0.000000535 0.000001190 11 6 -0.000000856 0.000000629 0.000000850 12 6 -0.000000353 0.000000060 0.000000242 13 6 0.000000170 -0.000000005 0.000000049 14 6 0.000000233 -0.000000259 -0.000000355 15 6 0.000000747 -0.000000101 -0.000000577 16 6 0.000000105 -0.000000506 -0.000000427 17 6 -0.000000219 -0.000001050 -0.000000659 18 6 -0.000000059 -0.000000627 -0.000000585 19 6 -0.000000207 -0.000000285 -0.000000045 20 6 -0.000000153 -0.000000563 -0.000000377 21 6 -0.000000399 -0.000000844 -0.000000386 22 6 -0.000000504 -0.000000720 -0.000000319 23 6 -0.000000191 -0.000000361 -0.000000197 24 6 0.000000070 -0.000000071 -0.000000126 25 6 0.000000094 -0.000000177 -0.000000219 26 6 0.000000293 0.000000375 0.000000118 27 6 0.000000501 0.000000756 0.000000311 28 6 0.000000758 0.000000960 0.000000334 29 6 0.000000573 0.000000860 0.000000329 30 6 0.000000347 0.000000465 0.000000144 31 6 0.000000249 0.000000195 0.000000008 32 1 -0.000000932 0.000000790 0.000001260 33 1 -0.000000595 0.000000461 0.000000718 34 1 0.000000156 0.000000197 -0.000000022 35 1 0.000000170 -0.000000430 -0.000000443 36 1 -0.000000375 -0.000001306 -0.000000844 37 1 -0.000000596 -0.000001140 -0.000000546 38 1 -0.000000649 -0.000000965 -0.000000371 39 1 0.000000246 0.000000218 0.000000021 40 1 0.000000304 0.000000037 -0.000000140 41 1 0.000000569 0.000000878 0.000000362 42 1 0.000000741 0.000001038 0.000000373 43 1 0.000000307 0.000000324 0.000000066 44 1 -0.000000496 -0.000000230 0.000000172 45 1 -0.000000513 -0.000000242 0.000000081 46 1 0.000000869 0.000000096 -0.000000477 47 1 0.000000882 -0.000000344 -0.000000845 48 1 0.000000890 0.000000058 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.27D-11 DEPred=-3.90D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.68907300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000011 0.000004 NO Predicted change in Energy=-3.939801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973207 6.686266 2 9 0 -2.017048 10.803560 2.800266 3 9 0 2.367684 9.393041 -0.053801 4 8 0 1.083264 8.432205 4.456984 5 7 0 1.115172 11.191254 5.098503 6 7 0 2.098569 10.919096 5.979714 7 7 0 2.727763 12.578480 4.577372 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758850 4.215555 11.981486 10 6 0 3.039446 11.775693 5.626276 11 6 0 1.508611 12.177244 4.271045 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372092 15 6 0 -1.353002 7.109452 3.452108 16 6 0 -1.469537 7.890085 5.802523 17 6 0 -2.182036 7.279766 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977922 4.697879 11.268852 20 6 0 0.125391 6.445015 8.681239 21 6 0 -0.112220 6.373134 10.060941 22 6 0 0.817154 5.799509 10.912012 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268012 5.364679 9.017976 25 6 0 1.329350 5.937623 8.174891 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521387 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984007 11.826390 6.150799 33 1 0 0.881839 12.566874 3.480835 34 1 0 0.929522 8.011449 5.323503 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732091 7.071784 8.952310 37 1 0 -1.024532 6.785497 10.479745 38 1 0 0.627214 5.750514 11.978818 39 1 0 3.196441 4.971482 8.617813 40 1 0 1.520095 5.990612 7.108878 41 1 0 1.954789 8.699936 2.408056 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602562 11.481862 0.373419 44 1 0 -0.937597 11.088655 4.821834 45 1 0 -0.264825 10.108361 6.138164 46 1 0 -0.464711 6.500489 3.634449 47 1 0 -2.240781 6.497988 3.633349 48 1 0 -1.355310 7.415912 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899463 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904229 5.598981 2.832828 0.000000 6 N 5.897993 5.201975 6.229331 3.087746 1.348211 7 N 7.617664 5.368583 5.632445 4.462115 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344968 12.690848 13.175349 9.030892 10.150117 10 C 7.183260 5.873629 6.196092 4.046332 2.079170 11 C 6.594932 4.059615 5.214794 3.773700 1.345978 12 C 4.082274 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599078 2.948702 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987029 5.904095 18 C 2.541439 6.340811 8.784343 4.085920 5.319628 19 C 8.185959 11.573505 12.272710 7.996028 9.149151 20 C 3.980823 7.627110 9.487869 4.765582 6.028470 21 C 4.697830 8.716332 10.843328 6.088783 7.024711 22 C 6.071532 9.943523 11.643310 6.976338 7.934521 23 C 6.761467 10.213690 11.229750 6.781302 7.979717 24 C 6.292359 9.306078 9.926468 5.622810 7.116199 25 C 4.977434 7.985131 8.984955 4.484008 6.091854 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961159 6.948735 6.857896 4.775334 3.121048 33 H 6.793473 3.460636 4.977408 4.253108 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723779 11.369345 6.590000 7.276455 38 H 6.770049 10.806073 12.691775 7.998589 8.785129 39 H 7.118074 9.748716 9.769028 5.809872 7.443305 40 H 4.919146 7.364781 7.974892 3.631079 5.590371 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349193 2.553719 4.506499 5.761040 5.458658 44 H 4.156937 2.309379 6.129584 3.357636 2.073869 45 H 3.483357 3.833426 6.766256 2.730057 2.039104 46 H 4.209356 4.649950 5.476541 2.608508 5.161662 47 H 3.466505 4.391132 6.573763 3.933046 5.952802 48 H 4.608316 3.474439 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149605 11.217066 7.629068 0.000000 10 C 1.320578 1.357135 5.698274 9.902622 0.000000 11 C 2.202393 1.319529 5.646975 11.309419 2.083591 12 C 2.426118 3.598539 3.370294 10.045091 3.464986 13 C 3.299057 4.401202 2.971501 10.015628 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728483 6.915861 3.170398 10.356446 6.767157 16 C 4.683768 6.410880 1.303407 8.889195 5.954826 17 C 5.986429 8.013303 2.305159 7.757095 7.302856 18 C 5.199793 7.333549 1.377326 6.859996 6.501423 19 C 8.212904 10.341294 6.483990 1.162038 9.051956 20 C 5.586508 7.825182 2.460863 5.391117 6.800048 21 C 6.496905 8.754505 3.730217 4.829993 7.667261 22 C 7.223557 9.472727 4.874597 3.508028 8.282052 23 C 7.153949 9.352106 5.086559 2.591445 8.114433 24 C 6.333349 8.483471 4.247802 3.510765 7.293823 25 C 5.497779 7.681061 2.867047 4.833027 6.595675 26 C 4.046132 4.374285 4.428893 11.355114 4.672013 27 C 4.424978 4.466748 5.189292 11.529597 4.794666 28 C 5.516543 5.054139 6.538650 12.845460 5.653724 29 C 6.208661 5.531388 7.209826 13.931131 6.336013 30 C 5.945530 5.452619 6.688143 13.797031 6.243182 31 C 4.932888 4.895910 5.361837 12.574545 5.461996 32 H 2.099364 2.149293 6.311783 9.590225 1.081614 33 H 3.231099 2.147082 6.148218 12.258988 3.143907 34 H 3.201827 4.964691 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853715 8.903583 3.348550 7.711438 8.154748 37 H 6.862265 9.081651 4.070842 5.633877 8.060654 38 H 8.054091 10.286634 5.833979 3.487585 9.081654 39 H 6.598409 8.626196 4.888258 3.493139 7.434462 40 H 5.089165 7.160098 2.518053 5.648465 6.162280 41 H 4.207385 4.510713 4.934044 10.724499 4.581889 42 H 7.157959 6.259523 8.283498 14.934048 7.164465 43 H 6.741336 6.134126 7.447121 14.706841 7.016202 44 H 3.253880 3.964115 4.089458 10.979833 4.115340 45 H 2.503603 4.182481 2.757608 9.222773 3.736340 46 H 5.620921 6.929861 2.987800 9.629767 6.638845 47 H 6.624318 7.908856 3.466987 10.530739 7.727013 48 H 6.082193 6.931857 4.177762 11.319920 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781598 4.814265 3.912139 4.671084 18 C 6.654102 4.379654 4.269154 3.668531 4.344413 19 C 10.347419 8.967276 8.931531 8.917520 9.256030 20 C 7.363529 5.360689 5.283152 4.931260 5.474572 21 C 8.356894 6.405047 6.528731 6.143631 6.764494 22 C 9.233421 7.485472 7.595820 7.341336 7.878813 23 C 9.229294 7.676555 7.630752 7.540171 7.927118 24 C 8.337931 6.830249 6.598505 6.595054 6.865484 25 C 7.362406 5.630374 5.342176 5.233173 5.556337 26 C 3.298432 2.513576 1.523527 2.534455 2.996351 27 C 3.698459 3.578584 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377423 4.391278 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081244 2.861085 3.568695 4.865851 5.897355 34 H 4.335534 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121793 5.739945 5.873587 4.948500 5.670584 37 H 8.604400 6.557632 6.819662 6.309630 7.042764 38 H 10.074199 8.348346 8.558688 8.273509 8.858485 39 H 8.582899 7.287346 6.940343 7.071508 7.207833 40 H 6.806456 5.139062 4.622439 4.606707 4.783143 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125768 5.433381 6.173121 6.063914 43 H 5.035320 5.072337 4.697070 5.094413 5.353370 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867106 8.209153 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734756 7.891970 7.002997 8.833026 7.088812 33 H 5.726392 7.627611 7.211636 11.268002 8.068059 34 H 2.449423 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387560 5.143026 5.010751 9.886220 6.130933 45 H 2.546515 3.913568 3.528526 8.130971 4.476562 46 H 2.764271 4.797622 4.187033 8.566518 5.081475 47 H 2.690366 4.481634 4.391712 9.422111 5.575193 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706955 9.616773 9.374743 8.153603 7.066755 28 C 10.089817 11.000323 10.734774 9.492231 8.429255 29 C 10.846843 11.857046 11.718214 10.530605 9.386339 30 C 10.325541 11.435316 11.459012 10.365926 9.133223 31 C 8.970774 10.103978 10.188217 9.146913 7.882892 32 H 7.861698 8.307913 8.037748 7.274549 6.769176 33 H 9.091115 10.051061 10.100856 9.189833 8.135195 34 H 5.119827 6.011385 5.855897 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261549 9.056709 8.683341 7.410337 6.424791 42 H 11.924518 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214996 12.322073 11.275178 10.009879 44 H 7.096874 8.254967 8.566857 7.787646 6.550967 45 H 5.418799 6.521236 6.821033 6.100091 4.907618 46 H 6.437411 7.422767 7.300722 6.143305 4.914375 47 H 6.772024 7.925767 8.079171 7.113917 5.803917 48 H 7.827755 8.929297 8.928943 7.816096 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242283 7.251116 33 H 3.123096 3.608468 4.018142 4.037120 3.598051 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338192 9.148771 10.518082 11.161017 10.515371 38 H 10.058904 10.640919 12.026482 12.853663 12.385890 39 H 8.153798 8.194037 9.479214 10.610467 10.587427 40 H 5.895912 6.129892 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956619 4.914223 0.000000 35 H 2.824333 7.117138 4.793907 3.491830 0.000000 36 H 7.844006 8.692567 8.555323 5.240098 5.202169 37 H 9.137876 8.320808 9.275954 5.648727 6.813212 38 H 11.038847 9.063672 10.896941 7.035371 8.940037 39 H 9.445037 7.327768 9.457056 5.023226 8.080633 40 H 7.124021 6.406644 7.537725 2.760458 5.623170 41 H 3.368442 5.282099 4.153948 3.166231 4.518356 42 H 3.389593 8.028346 4.804115 6.929047 6.056313 43 H 2.135144 8.044039 4.123777 6.554277 4.566896 44 H 2.794776 5.150979 2.700696 3.634143 2.571260 45 H 4.099360 4.583051 3.797437 2.546994 3.019468 46 H 4.247883 7.381621 6.215933 2.660787 3.061638 47 H 4.429021 8.571897 6.826815 3.898462 2.516649 48 H 3.068105 7.874336 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814397 10.102527 7.348752 5.443081 42 H 11.085499 12.244315 13.925667 11.587166 9.496210 43 H 9.711951 11.159203 13.134137 11.549265 9.234242 44 H 6.034591 7.108916 9.064590 8.301778 6.104167 45 H 4.819504 5.519774 7.341649 6.672072 4.591741 46 H 5.809219 6.874060 8.448861 6.369914 4.033743 47 H 5.372334 6.959531 8.856127 7.532496 5.145962 48 H 6.701109 8.107867 9.919502 8.081779 5.695866 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762852 4.396053 47 H 4.894153 6.877867 5.989447 4.917826 4.818018 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153365168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000008 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000131 -0.000001013 -0.000000732 2 9 -0.000000025 -0.000000172 -0.000000096 3 9 0.000000937 0.000001360 0.000000531 4 8 0.000000273 0.000000292 0.000000113 5 7 -0.000000866 0.000000348 0.000000615 6 7 -0.000000583 0.000000279 0.000000648 7 7 -0.000000860 0.000000803 0.000001378 8 7 0.000000057 -0.000000345 -0.000000414 9 7 -0.000000266 -0.000000183 0.000000012 10 6 -0.000000696 0.000000751 0.000000921 11 6 -0.000000486 0.000000282 0.000000731 12 6 -0.000000423 -0.000000130 0.000000195 13 6 0.000000026 0.000000203 0.000000013 14 6 0.000000288 -0.000000220 -0.000000392 15 6 0.000000765 -0.000000097 -0.000000544 16 6 0.000000160 -0.000000525 -0.000000494 17 6 -0.000000268 -0.000001001 -0.000000719 18 6 -0.000000152 -0.000000669 -0.000000421 19 6 -0.000000264 -0.000000240 -0.000000086 20 6 -0.000000135 -0.000000566 -0.000000313 21 6 -0.000000415 -0.000000818 -0.000000448 22 6 -0.000000349 -0.000000770 -0.000000355 23 6 -0.000000225 -0.000000361 -0.000000123 24 6 0.000000044 -0.000000094 -0.000000062 25 6 0.000000103 -0.000000203 -0.000000214 26 6 0.000000266 0.000000362 0.000000134 27 6 0.000000526 0.000000758 0.000000282 28 6 0.000000605 0.000001019 0.000000426 29 6 0.000000637 0.000000834 0.000000292 30 6 0.000000391 0.000000437 0.000000132 31 6 0.000000214 0.000000232 0.000000059 32 1 -0.000000990 0.000000795 0.000001253 33 1 -0.000000609 0.000000442 0.000000742 34 1 0.000000172 0.000000153 0.000000081 35 1 0.000000140 -0.000000411 -0.000000456 36 1 -0.000000314 -0.000001309 -0.000000862 37 1 -0.000000581 -0.000001100 -0.000000557 38 1 -0.000000630 -0.000000936 -0.000000383 39 1 0.000000224 0.000000192 0.000000023 40 1 0.000000269 0.000000031 -0.000000182 41 1 0.000000589 0.000000880 0.000000353 42 1 0.000000735 0.000001032 0.000000396 43 1 0.000000298 0.000000321 0.000000080 44 1 -0.000000519 -0.000000197 0.000000098 45 1 -0.000000567 -0.000000258 0.000000177 46 1 0.000000871 0.000000085 -0.000000485 47 1 0.000000864 -0.000000345 -0.000000838 48 1 0.000000901 0.000000071 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 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= 1.41D-11 DEPred=-3.94D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.82666886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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 0.000016 0.000004 NO Predicted change in Energy=-7.504237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961945 7.973210 6.686266 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367690 9.393051 -0.053797 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115166 11.191256 5.098503 6 7 0 2.098569 10.919097 5.979707 7 7 0 2.727747 12.578497 4.577377 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758846 4.215545 11.981485 10 6 0 3.039440 11.775702 5.626272 11 6 0 1.508597 12.177253 4.271051 12 6 0 -0.112516 10.433353 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452107 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182033 7.279771 8.045878 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977919 4.697872 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373159 10.060944 22 6 0 0.817164 5.799531 10.912015 23 6 0 2.015258 5.289616 10.393449 24 6 0 2.267998 5.364648 9.017972 25 6 0 1.329338 5.937594 8.174887 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282525 9.740936 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809290 10.873659 0.794003 31 6 0 -0.914874 10.437468 2.104076 32 1 0 3.984002 11.826401 6.150792 33 1 0 0.881820 12.566886 3.480846 34 1 0 0.929525 8.011448 5.323503 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732087 7.071791 8.952312 37 1 0 -1.024508 6.785544 10.479750 38 1 0 0.627235 5.750557 11.978824 39 1 0 3.196417 4.971430 8.617807 40 1 0 1.520073 5.990565 7.108871 41 1 0 1.954795 8.699942 2.408057 42 1 0 0.430107 10.843371 -0.980662 43 1 0 -1.602562 11.481860 0.373419 44 1 0 -0.937601 11.088649 4.821833 45 1 0 -0.264828 10.108358 6.138165 46 1 0 -0.464703 6.500485 3.634451 47 1 0 -2.240774 6.497982 3.633345 48 1 0 -1.355299 7.415906 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431358 3.904226 5.598978 2.832831 0.000000 6 N 5.897990 5.201972 6.229319 3.087743 1.348211 7 N 7.617656 5.368578 5.632449 4.462124 2.190075 8 N 2.554129 5.259445 7.415673 2.773447 4.359413 9 N 9.344968 12.690848 13.175352 9.030894 10.150124 10 C 7.183256 5.873625 6.196085 4.046335 2.079170 11 C 6.594922 4.059611 5.214799 3.773708 1.345978 12 C 4.082266 3.014365 5.819784 2.420189 1.442809 13 C 4.030443 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714108 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321449 9.527365 4.987028 5.904088 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573505 12.272712 7.996029 9.149158 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716322 10.843322 6.088776 7.024694 22 C 6.071533 9.943516 11.643305 6.976332 7.934509 23 C 6.761467 10.213689 11.229752 6.781303 7.979723 24 C 6.292358 9.306085 9.926478 5.622819 7.116223 25 C 4.977433 7.985138 8.984965 4.484019 6.091877 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681009 3.695383 32 H 7.961156 6.948731 6.857885 4.775335 3.121048 33 H 6.793461 3.460631 4.977423 4.253119 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828118 37 H 4.422073 8.723762 11.369332 6.589985 7.276422 38 H 6.770050 10.806061 12.691766 7.998579 8.785107 39 H 7.118073 9.748728 9.769045 5.809889 7.443342 40 H 4.919143 7.364794 7.974910 3.631103 5.590413 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127526 43 H 7.349189 2.553719 4.506499 5.761040 5.458655 44 H 4.156927 2.309377 6.129582 3.357636 2.073868 45 H 3.483348 3.833425 6.766255 2.730058 2.039105 46 H 4.209360 4.649951 5.476547 2.608508 5.161663 47 H 3.466513 4.391131 6.573764 3.933045 5.952802 48 H 4.608321 3.474441 4.879195 3.346270 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401537 0.000000 9 N 9.149615 11.217083 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902638 0.000000 11 C 2.202392 1.319530 5.646979 11.309430 2.083590 12 C 2.426119 3.598539 3.370295 10.045094 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598566 5.887867 2.477496 10.048367 5.715636 15 C 5.728480 6.915865 3.170395 10.356441 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954828 17 C 5.986427 8.013297 2.305159 7.757095 7.302854 18 C 5.199795 7.333550 1.377326 6.859996 6.501427 19 C 8.212914 10.341309 6.483990 1.162038 9.051971 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496890 8.754489 3.730215 4.829993 7.667247 22 C 7.223546 9.472716 4.874596 3.508028 8.282042 23 C 7.153958 9.352118 5.086559 2.591445 8.114446 24 C 6.333377 8.483506 4.247803 3.510765 7.293858 25 C 5.497808 7.681095 2.867049 4.833027 6.595710 26 C 4.046125 4.374287 4.428894 11.355116 4.672010 27 C 4.424968 4.466752 5.189292 11.529598 4.794660 28 C 5.516533 5.054141 6.538651 12.845462 5.653716 29 C 6.208651 5.531387 7.209826 13.931133 6.336005 30 C 5.945522 5.452616 6.688143 13.797032 6.243175 31 C 4.932882 4.895908 5.361836 12.574546 5.461990 32 H 2.099364 2.149293 6.311791 9.590245 1.081614 33 H 3.231098 2.147082 6.148222 12.258999 3.143907 34 H 3.201825 4.964699 1.937982 8.169618 4.325854 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853713 8.903575 3.348550 7.711436 8.154744 37 H 6.862234 9.081615 4.070837 5.633878 8.060620 38 H 8.054069 10.286610 5.833977 3.487586 9.081631 39 H 6.598453 8.626250 4.888261 3.493139 7.434517 40 H 5.089214 7.160153 2.518057 5.648465 6.162336 41 H 4.207375 4.510720 4.934046 10.724501 4.581885 42 H 7.157949 6.259521 8.283498 14.934050 7.164457 43 H 6.741330 6.134121 7.447120 14.706842 7.016195 44 H 3.253882 3.964112 4.089458 10.979835 4.115340 45 H 2.503608 4.182481 2.757609 9.222776 3.736343 46 H 5.620918 6.929868 2.987796 9.629761 6.638847 47 H 6.624316 7.908859 3.466986 10.530736 7.727014 48 H 6.082187 6.931860 4.177759 11.319915 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654101 4.379650 4.269153 3.668531 4.344413 19 C 10.347429 8.967278 8.931532 8.917520 9.256026 20 C 7.363531 5.360687 5.283152 4.931260 5.474571 21 C 8.356877 6.405031 6.528722 6.143628 6.764496 22 C 9.233409 7.485460 7.595813 7.341334 7.878814 23 C 9.229302 7.676557 7.630753 7.540171 7.927114 24 C 8.337958 6.830263 6.598514 6.595056 6.865477 25 C 7.362433 5.630390 5.342185 5.233175 5.556330 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698464 3.578583 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377422 4.391277 3.848007 4.420006 4.640088 31 C 3.687255 3.108496 2.562034 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568700 4.865853 5.897361 34 H 4.335540 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121783 5.739937 5.873584 4.948500 5.670588 37 H 8.604365 6.557604 6.819646 6.309625 7.042768 38 H 10.074175 8.348328 8.558677 8.273506 8.858488 39 H 8.582943 7.287370 6.940358 7.071511 7.207824 40 H 6.806502 5.139092 4.622458 4.606710 4.783131 41 H 3.970080 3.816285 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433380 6.173121 6.063916 43 H 5.035316 5.072336 4.697069 5.094412 5.353372 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043581 4.214329 2.777254 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861845 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573442 8.982842 8.551298 12.920846 9.549410 30 C 5.867105 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891970 7.003002 8.833045 7.088821 33 H 5.726391 7.627601 7.211633 11.268011 8.068061 34 H 2.449425 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638203 10.049923 9.628216 13.939480 10.620298 43 H 6.511046 8.766981 8.659813 13.627683 9.867903 44 H 3.387557 5.143017 5.010747 9.886222 6.130931 45 H 2.546513 3.913560 3.528523 8.130973 4.476561 46 H 2.764270 4.797624 4.187031 8.566512 5.081472 47 H 2.690367 4.481640 4.391714 9.422108 5.575193 48 H 3.434141 5.704553 5.400856 10.235448 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037211 9.080044 9.037085 7.928981 6.716763 27 C 8.706948 9.616767 9.374745 8.153612 7.066765 28 C 10.089810 11.000317 10.734776 9.492240 8.429265 29 C 10.846835 11.857040 11.718215 10.530614 9.386348 30 C 10.325532 11.435310 11.459012 10.365933 9.133231 31 C 8.970765 10.103971 10.188217 9.146920 7.882899 32 H 7.861685 8.307905 8.037764 7.274589 6.769214 33 H 9.091097 10.051048 10.100863 9.189858 8.135220 34 H 5.119819 6.011379 5.855898 4.737739 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410348 6.424802 42 H 11.924511 12.923851 12.756461 11.548460 10.425898 43 H 11.052968 12.214988 12.322073 11.275185 10.009886 44 H 7.096859 8.254956 8.566858 7.787660 6.550981 45 H 5.418783 6.521223 6.821035 6.100106 4.907634 46 H 6.437412 7.422766 7.300716 6.143296 4.914366 47 H 6.772031 7.925772 8.079168 7.113908 5.803907 48 H 7.827755 8.929296 8.928939 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242273 7.251107 33 H 3.123104 3.608481 4.018155 4.037129 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338177 9.148757 10.518068 11.161003 10.515355 38 H 10.058893 10.640909 12.026472 12.853653 12.385879 39 H 8.153813 8.194053 9.479230 10.610482 10.587441 40 H 5.895929 6.129911 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443678 5.226044 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188117 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504155 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956622 4.914232 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692565 8.555310 5.240097 5.202169 37 H 9.137860 8.320775 9.275919 5.648714 6.813206 38 H 11.038836 9.063649 10.896917 7.035362 8.940034 39 H 9.445051 7.327830 9.457097 5.023241 8.080637 40 H 7.124037 6.406704 7.537768 2.760482 5.623174 41 H 3.368442 5.282092 4.153963 3.166231 4.518356 42 H 3.389593 8.028335 4.804123 6.929047 6.056312 43 H 2.135144 8.044031 4.123776 6.554277 4.566894 44 H 2.794773 5.150980 2.700690 3.634143 2.571259 45 H 4.099359 4.583055 3.797434 2.546995 3.019469 46 H 4.247886 7.381621 6.215942 2.660785 3.061639 47 H 4.429021 8.571898 6.826818 3.898463 2.516648 48 H 3.068107 7.874332 5.718272 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814385 10.102518 7.348770 5.443102 42 H 11.085497 12.244301 13.925656 11.587181 9.496226 43 H 9.711948 11.159186 13.134125 11.549278 9.234256 44 H 6.034582 7.108888 9.064572 8.301801 6.104193 45 H 4.819495 5.519744 7.341629 6.672097 4.591772 46 H 5.809222 6.874063 8.448863 6.369902 4.033727 47 H 5.372342 6.959544 8.856136 7.532481 5.145943 48 H 6.701113 8.107870 9.919503 8.081770 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894155 6.877868 5.989446 4.917824 4.818019 48 H 3.550421 5.136698 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153032575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2597 479. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000091 -0.000001003 -0.000000782 2 9 -0.000000024 -0.000000147 -0.000000140 3 9 0.000000861 0.000001380 0.000000578 4 8 0.000000159 0.000000404 0.000000161 5 7 -0.000000243 0.000000089 0.000000477 6 7 -0.000000839 0.000000431 0.000000896 7 7 -0.000000800 0.000000556 0.000000812 8 7 0.000000120 -0.000000406 -0.000000226 9 7 -0.000000249 -0.000000186 0.000000036 10 6 -0.000000976 0.000000580 0.000001184 11 6 -0.000000845 0.000000815 0.000000945 12 6 -0.000000380 0.000000041 0.000000220 13 6 0.000000189 -0.000000049 0.000000049 14 6 0.000000252 -0.000000264 -0.000000355 15 6 0.000000741 -0.000000101 -0.000000592 16 6 -0.000000034 -0.000000446 -0.000000465 17 6 -0.000000139 -0.000001062 -0.000000699 18 6 -0.000000062 -0.000000651 -0.000000511 19 6 -0.000000172 -0.000000308 -0.000000010 20 6 -0.000000154 -0.000000547 -0.000000429 21 6 -0.000000397 -0.000000843 -0.000000432 22 6 -0.000000594 -0.000000676 -0.000000287 23 6 -0.000000187 -0.000000358 -0.000000229 24 6 0.000000077 -0.000000063 -0.000000208 25 6 0.000000045 -0.000000152 -0.000000189 26 6 0.000000286 0.000000376 0.000000108 27 6 0.000000513 0.000000757 0.000000298 28 6 0.000000770 0.000000952 0.000000326 29 6 0.000000570 0.000000859 0.000000334 30 6 0.000000346 0.000000471 0.000000138 31 6 0.000000209 0.000000198 0.000000025 32 1 -0.000000921 0.000000777 0.000001271 33 1 -0.000000568 0.000000436 0.000000770 34 1 0.000000133 0.000000191 -0.000000010 35 1 0.000000184 -0.000000429 -0.000000439 36 1 -0.000000387 -0.000001300 -0.000000850 37 1 -0.000000599 -0.000001157 -0.000000540 38 1 -0.000000652 -0.000000978 -0.000000357 39 1 0.000000260 0.000000224 0.000000022 40 1 0.000000319 0.000000036 -0.000000130 41 1 0.000000563 0.000000876 0.000000364 42 1 0.000000739 0.000001040 0.000000372 43 1 0.000000312 0.000000323 0.000000063 44 1 -0.000000483 -0.000000236 0.000000196 45 1 -0.000000490 -0.000000250 0.000000084 46 1 0.000000873 0.000000094 -0.000000472 47 1 0.000000879 -0.000000351 -0.000000845 48 1 0.000000887 0.000000057 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 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= 5.00D-12 DEPred=-7.50D-12 R=-6.67D-01 Trust test=-6.67D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.72490667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.174596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973206 6.686266 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393039 -0.053802 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191254 5.098502 6 7 0 2.098569 10.919097 5.979714 7 7 0 2.727766 12.578478 4.577369 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758851 4.215557 11.981487 10 6 0 3.039448 11.775692 5.626275 11 6 0 1.508613 12.177243 4.271044 12 6 0 -0.112512 10.433356 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335518 4.372093 15 6 0 -1.353003 7.109453 3.452108 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182036 7.279765 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697880 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799503 10.912012 23 6 0 2.015260 5.289622 10.393450 24 6 0 2.268015 5.364685 9.017977 25 6 0 1.329353 5.937629 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740929 0.652590 29 6 0 0.310022 10.521386 0.047564 30 6 0 -0.809292 10.873659 0.794002 31 6 0 -0.914875 10.437471 2.104076 32 1 0 3.984009 11.826389 6.150797 33 1 0 0.881842 12.566872 3.480833 34 1 0 0.929521 8.011449 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732092 7.071782 8.952309 37 1 0 -1.024537 6.785486 10.479744 38 1 0 0.627209 5.750504 11.978818 39 1 0 3.196446 4.971493 8.617815 40 1 0 1.520100 5.990622 7.108880 41 1 0 1.954788 8.699934 2.408055 42 1 0 0.430102 10.843366 -0.980665 43 1 0 -1.602562 11.481863 0.373419 44 1 0 -0.937596 11.088655 4.821835 45 1 0 -0.264823 10.108361 6.138165 46 1 0 -0.464712 6.500490 3.634449 47 1 0 -2.240783 6.497989 3.633350 48 1 0 -1.355312 7.415913 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832828 0.000000 6 N 5.897994 5.201975 6.229333 3.087748 1.348211 7 N 7.617666 5.368583 5.632443 4.462114 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359409 9 N 9.344968 12.690848 13.175350 9.030893 10.150116 10 C 7.183262 5.873629 6.196093 4.046332 2.079169 11 C 6.594934 4.059615 5.214794 3.773699 1.345978 12 C 4.082276 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987029 5.904097 18 C 2.541439 6.340811 8.784343 4.085921 5.319629 19 C 8.185959 11.573505 12.272710 7.996028 9.149151 20 C 3.980823 7.627111 9.487869 4.765583 6.028471 21 C 4.697830 8.716334 10.843330 6.088786 7.024715 22 C 6.071532 9.943525 11.643312 6.976340 7.934525 23 C 6.761467 10.213690 11.229750 6.781302 7.979717 24 C 6.292359 9.306077 9.926467 5.622808 7.116195 25 C 4.977434 7.985130 8.984954 4.484006 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948735 6.857897 4.775333 3.121048 33 H 6.793475 3.460635 4.977407 4.253107 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051086 6.828128 37 H 4.422072 8.723783 11.369348 6.590003 7.276463 38 H 6.770048 10.806076 12.691778 7.998592 8.785135 39 H 7.118075 9.748713 9.769025 5.809869 7.443298 40 H 4.919147 7.364778 7.974888 3.631074 5.590362 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349194 2.553719 4.506499 5.761040 5.458658 44 H 4.156938 2.309380 6.129585 3.357636 2.073869 45 H 3.483360 3.833426 6.766256 2.730057 2.039104 46 H 4.209355 4.649949 5.476540 2.608508 5.161662 47 H 3.466503 4.391132 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401530 0.000000 9 N 9.149604 11.217065 7.629068 0.000000 10 C 1.320578 1.357135 5.698274 9.902621 0.000000 11 C 2.202393 1.319529 5.646974 11.309418 2.083590 12 C 2.426118 3.598539 3.370294 10.045091 3.464985 13 C 3.299058 4.401201 2.971501 10.015628 4.285087 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170398 10.356447 6.767157 16 C 4.683769 6.410880 1.303407 8.889195 5.954826 17 C 5.986431 8.013305 2.305159 7.757096 7.302858 18 C 5.199794 7.333550 1.377326 6.859997 6.501424 19 C 8.212904 10.341293 6.483990 1.162038 9.051955 20 C 5.586509 7.825182 2.460863 5.391117 6.800049 21 C 6.496910 8.754510 3.730217 4.829993 7.667267 22 C 7.223561 9.472732 4.874598 3.508028 8.282056 23 C 7.153949 9.352105 5.086559 2.591445 8.114433 24 C 6.333344 8.483465 4.247802 3.510766 7.293817 25 C 5.497775 7.681055 2.867047 4.833027 6.595670 26 C 4.046133 4.374284 4.428893 11.355115 4.672014 27 C 4.424980 4.466747 5.189292 11.529597 4.794666 28 C 5.516545 5.054138 6.538650 12.845461 5.653724 29 C 6.208662 5.531387 7.209826 13.931131 6.336013 30 C 5.945530 5.452618 6.688143 13.797031 6.243182 31 C 4.932888 4.895909 5.361837 12.574545 5.461996 32 H 2.099364 2.149293 6.311783 9.590224 1.081614 33 H 3.231099 2.147082 6.148217 12.258987 3.143907 34 H 3.201828 4.964690 1.937980 8.169618 4.325851 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853717 8.903586 3.348550 7.711438 8.154750 37 H 6.862274 9.081661 4.070842 5.633877 8.060664 38 H 8.054098 10.286642 5.833980 3.487585 9.081662 39 H 6.598401 8.626185 4.888257 3.493140 7.434452 40 H 5.089156 7.160087 2.518052 5.648465 6.162270 41 H 4.207387 4.510711 4.934044 10.724499 4.581889 42 H 7.157960 6.259521 8.283498 14.934048 7.164465 43 H 6.741337 6.134126 7.447121 14.706841 7.016202 44 H 3.253880 3.964115 4.089458 10.979832 4.115340 45 H 2.503602 4.182481 2.757607 9.222772 3.736339 46 H 5.620922 6.929859 2.987801 9.629768 6.638845 47 H 6.624319 7.908855 3.466987 10.530740 7.727013 48 H 6.082194 6.931856 4.177763 11.319921 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201080 4.781600 4.814266 3.912139 4.671083 18 C 6.654103 4.379654 4.269155 3.668532 4.344413 19 C 10.347418 8.967275 8.931531 8.917521 9.256030 20 C 7.363530 5.360689 5.283152 4.931260 5.474572 21 C 8.356899 6.405050 6.528733 6.143631 6.764493 22 C 9.233425 7.485474 7.595822 7.341337 7.878813 23 C 9.229294 7.676555 7.630752 7.540171 7.927118 24 C 8.337926 6.830246 6.598503 6.595054 6.865485 25 C 7.362401 5.630370 5.342174 5.233173 5.556339 26 C 3.298431 2.513576 1.523527 2.534455 2.996351 27 C 3.698458 3.578585 2.531648 3.620542 3.664087 28 C 4.368060 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098810 30 C 4.377423 4.391279 3.848008 4.420006 4.640086 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617679 7.616830 33 H 1.081243 2.861085 3.568694 4.865850 5.897354 34 H 4.335533 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741259 2.168082 1.093866 2.154942 36 H 8.121795 5.739947 5.873587 4.948500 5.670583 37 H 8.604409 6.557639 6.819666 6.309631 7.042763 38 H 10.074205 8.348351 8.558690 8.273510 8.858485 39 H 8.582891 7.287340 6.940339 7.071508 7.207835 40 H 6.806447 5.139056 4.622434 4.606706 4.783146 41 H 3.970072 3.816286 2.721735 3.860952 3.815909 42 H 5.524749 6.125768 5.433381 6.173121 6.063913 43 H 5.035319 5.072338 4.697070 5.094413 5.353370 44 H 2.733557 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982844 8.551299 12.920845 9.549411 30 C 5.867106 8.209154 7.960239 12.736002 9.093681 31 C 4.524969 6.847029 6.606920 11.493038 7.764080 32 H 6.734757 7.891972 7.002998 8.833025 7.088812 33 H 5.726392 7.627613 7.211636 11.268001 8.068060 34 H 2.449423 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889200 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939479 10.620298 43 H 6.511048 8.766986 8.659816 13.627683 9.867905 44 H 3.387560 5.143027 5.010751 9.886219 6.130933 45 H 2.546515 3.913570 3.528527 8.130970 4.476562 46 H 2.764272 4.797622 4.187033 8.566519 5.081475 47 H 2.690366 4.481632 4.391711 9.422112 5.575193 48 H 3.434141 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037085 7.928971 6.716752 27 C 8.706957 9.616775 9.374744 8.153601 7.066754 28 C 10.089819 11.000325 10.734775 9.492229 8.429254 29 C 10.846845 11.857048 11.718214 10.530604 9.386338 30 C 10.325543 11.435318 11.459012 10.365924 9.133222 31 C 8.970776 10.103979 10.188217 9.146911 7.882890 32 H 7.861704 8.307918 8.037748 7.274543 6.769169 33 H 9.091119 10.051064 10.100855 9.189828 8.135191 34 H 5.119829 6.011387 5.855898 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683341 7.410336 6.424789 42 H 11.924520 12.923858 12.756460 11.548450 10.425888 43 H 11.052979 12.214997 12.322074 11.275177 10.009877 44 H 7.096876 8.254969 8.566857 7.787643 6.550964 45 H 5.418803 6.521238 6.821032 6.100087 4.907613 46 H 6.437411 7.422767 7.300723 6.143307 4.914378 47 H 6.772022 7.925766 8.079171 7.113919 5.803919 48 H 7.827754 8.929297 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647200 5.636817 6.471280 7.242283 7.251116 33 H 3.123094 3.608466 4.018140 4.037118 3.598050 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022411 9.203771 37 H 8.338196 9.148774 10.518085 11.161021 10.515374 38 H 10.058906 10.640922 12.026485 12.853666 12.385893 39 H 8.153795 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129889 7.470270 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320655 3.653167 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640500 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956619 4.914223 0.000000 35 H 2.824333 7.117138 4.793907 3.491829 0.000000 36 H 7.844007 8.692570 8.555325 5.240098 5.202169 37 H 9.137880 8.320818 9.275962 5.648731 6.813213 38 H 11.038850 9.063680 10.896947 7.035374 8.940038 39 H 9.445034 7.327757 9.457048 5.023223 8.080632 40 H 7.124018 6.406633 7.537716 2.760452 5.623169 41 H 3.368442 5.282099 4.153947 3.166231 4.518355 42 H 3.389593 8.028346 4.804113 6.929047 6.056313 43 H 2.135144 8.044039 4.123776 6.554277 4.566896 44 H 2.794776 5.150979 2.700697 3.634143 2.571260 45 H 4.099360 4.583051 3.797437 2.546993 3.019468 46 H 4.247883 7.381621 6.215931 2.660787 3.061638 47 H 4.429021 8.571897 6.826814 3.898462 2.516650 48 H 3.068105 7.874336 5.718264 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102529 7.348749 5.443077 42 H 11.085499 12.244319 13.925669 11.587164 9.496207 43 H 9.711952 11.159206 13.134140 11.549262 9.234239 44 H 6.034592 7.108921 9.064594 8.301773 6.104161 45 H 4.819506 5.519781 7.341653 6.672066 4.591734 46 H 5.809219 6.874059 8.448861 6.369917 4.033747 47 H 5.372332 6.959528 8.856125 7.532499 5.145966 48 H 6.701108 8.107867 9.919502 8.081781 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492217 6.400042 6.061608 4.762852 4.396053 47 H 4.894152 6.877867 5.989447 4.917826 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152958366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3518 3440. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000152 -0.000001011 -0.000000738 2 9 0.000000004 -0.000000187 -0.000000101 3 9 0.000000972 0.000001349 0.000000507 4 8 0.000000307 0.000000263 0.000000099 5 7 -0.000001039 0.000000545 0.000000661 6 7 -0.000000479 0.000000206 0.000000552 7 7 -0.000000932 0.000000962 0.000001503 8 7 0.000000019 -0.000000325 -0.000000444 9 7 -0.000000289 -0.000000172 -0.000000012 10 6 -0.000000634 0.000000708 0.000000933 11 6 -0.000000398 0.000000010 0.000000608 12 6 -0.000000448 -0.000000180 0.000000203 13 6 -0.000000015 0.000000325 0.000000001 14 6 0.000000299 -0.000000204 -0.000000395 15 6 0.000000782 -0.000000103 -0.000000535 16 6 0.000000212 -0.000000554 -0.000000483 17 6 -0.000000274 -0.000000992 -0.000000732 18 6 -0.000000137 -0.000000678 -0.000000415 19 6 -0.000000207 -0.000000269 -0.000000030 20 6 -0.000000131 -0.000000566 -0.000000318 21 6 -0.000000410 -0.000000820 -0.000000482 22 6 -0.000000315 -0.000000788 -0.000000355 23 6 -0.000000277 -0.000000334 -0.000000140 24 6 0.000000031 -0.000000088 -0.000000069 25 6 0.000000096 -0.000000202 -0.000000198 26 6 0.000000269 0.000000347 0.000000133 27 6 0.000000520 0.000000757 0.000000289 28 6 0.000000549 0.000001035 0.000000471 29 6 0.000000658 0.000000826 0.000000270 30 6 0.000000397 0.000000427 0.000000136 31 6 0.000000190 0.000000248 0.000000104 32 1 -0.000000984 0.000000811 0.000001261 33 1 -0.000000608 0.000000440 0.000000737 34 1 0.000000184 0.000000139 0.000000108 35 1 0.000000130 -0.000000408 -0.000000461 36 1 -0.000000315 -0.000001315 -0.000000848 37 1 -0.000000590 -0.000001098 -0.000000554 38 1 -0.000000625 -0.000000943 -0.000000383 39 1 0.000000226 0.000000197 0.000000035 40 1 0.000000266 0.000000040 -0.000000183 41 1 0.000000593 0.000000884 0.000000346 42 1 0.000000734 0.000001032 0.000000398 43 1 0.000000296 0.000000322 0.000000083 44 1 -0.000000520 -0.000000189 0.000000078 45 1 -0.000000578 -0.000000258 0.000000185 46 1 0.000000864 0.000000086 -0.000000490 47 1 0.000000855 -0.000000347 -0.000000834 48 1 0.000000904 0.000000074 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.55D-11 DEPred=-1.17D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.19109601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 -0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86956 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 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-0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.527089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686266 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115169 11.191256 5.098502 6 7 0 2.098571 10.919096 5.979707 7 7 0 2.727752 12.578494 4.577375 8 7 0 -0.485001 7.382056 6.489159 9 7 0 3.758847 4.215548 11.981486 10 6 0 3.039443 11.775700 5.626272 11 6 0 1.508602 12.177250 4.271047 12 6 0 -0.112514 10.433353 5.107233 13 6 0 -0.056900 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372091 15 6 0 -1.352997 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977919 4.697874 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373149 10.060943 22 6 0 0.817160 5.799522 10.912015 23 6 0 2.015258 5.289618 10.393450 24 6 0 2.268003 5.364659 9.017974 25 6 0 1.329342 5.937605 8.174889 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809291 10.873659 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984005 11.826400 6.150793 33 1 0 0.881826 12.566882 3.480841 34 1 0 0.929525 8.011449 5.323503 35 1 0 -2.212378 8.964075 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024518 6.785526 10.479748 38 1 0 0.627226 5.750540 11.978822 39 1 0 3.196426 4.971450 8.617810 40 1 0 1.520082 5.990583 7.108874 41 1 0 1.954793 8.699939 2.408056 42 1 0 0.430104 10.843369 -0.980663 43 1 0 -1.602562 11.481861 0.373420 44 1 0 -0.937599 11.088651 4.821834 45 1 0 -0.264826 10.108359 6.138165 46 1 0 -0.464706 6.500486 3.634451 47 1 0 -2.240776 6.497985 3.633346 48 1 0 -1.355302 7.415908 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431362 3.904226 5.598979 2.832830 0.000000 6 N 5.897993 5.201971 6.229321 3.087743 1.348211 7 N 7.617660 5.368579 5.632450 4.462123 2.190075 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030894 10.150123 10 C 7.183259 5.873625 6.196088 4.046335 2.079170 11 C 6.594926 4.059611 5.214797 3.773705 1.345978 12 C 4.082269 3.014364 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599079 2.948701 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527364 4.987028 5.904092 18 C 2.541439 6.340808 8.784344 4.085921 5.319629 19 C 8.185959 11.573504 12.272713 7.996029 9.149157 20 C 3.980823 7.627108 9.487870 4.765583 6.028472 21 C 4.697831 8.716325 10.843325 6.088779 7.024702 22 C 6.071533 9.943518 11.643308 6.976334 7.934515 23 C 6.761467 10.213689 11.229752 6.781303 7.979722 24 C 6.292358 9.306081 9.926475 5.622816 7.116215 25 C 4.977433 7.985135 8.984962 4.484015 6.091869 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681009 3.695383 32 H 7.961159 6.948731 6.857890 4.775336 3.121048 33 H 6.793465 3.460631 4.977418 4.253116 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051085 6.828122 37 H 4.422073 8.723767 11.369337 6.589991 7.276436 38 H 6.770050 10.806065 12.691770 7.998584 8.785117 39 H 7.118073 9.748722 9.769040 5.809882 7.443329 40 H 4.919144 7.364788 7.974904 3.631094 5.590398 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156930 2.309376 6.129583 3.357636 2.073868 45 H 3.483352 3.833424 6.766256 2.730058 2.039105 46 H 4.209358 4.649951 5.476545 2.608508 5.161663 47 H 3.466510 4.391131 6.573763 3.933046 5.952801 48 H 4.608319 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149613 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902636 0.000000 11 C 2.202392 1.319530 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285088 14 C 4.598566 5.887867 2.477497 10.048368 5.715637 15 C 5.728481 6.915865 3.170396 10.356443 6.767158 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986430 8.013301 2.305159 7.757095 7.302857 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212912 10.341307 6.483990 1.162038 9.051968 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496898 8.754497 3.730215 4.829993 7.667255 22 C 7.223553 9.472723 4.874597 3.508029 8.282049 23 C 7.153956 9.352116 5.086559 2.591445 8.114444 24 C 6.333367 8.483495 4.247803 3.510765 7.293847 25 C 5.497798 7.681084 2.867049 4.833027 6.595699 26 C 4.046126 4.374287 4.428893 11.355115 4.672011 27 C 4.424970 4.466753 5.189292 11.529599 4.794663 28 C 5.516534 5.054142 6.538651 12.845463 5.653719 29 C 6.208653 5.531388 7.209826 13.931133 6.336007 30 C 5.945523 5.452617 6.688143 13.797032 6.243177 31 C 4.932882 4.895908 5.361836 12.574545 5.461992 32 H 2.099364 2.149293 6.311790 9.590242 1.081614 33 H 3.231098 2.147082 6.148220 12.258996 3.143907 34 H 3.201825 4.964698 1.937982 8.169618 4.325854 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853716 8.903579 3.348550 7.711437 8.154747 37 H 6.862249 9.081630 4.070839 5.633878 8.060636 38 H 8.054080 10.286621 5.833978 3.487586 9.081643 39 H 6.598437 8.626233 4.888260 3.493139 7.434499 40 H 5.089195 7.160134 2.518055 5.648465 6.162317 41 H 4.207377 4.510720 4.934046 10.724502 4.581887 42 H 7.157951 6.259523 8.283498 14.934050 7.164459 43 H 6.741331 6.134122 7.447120 14.706842 7.016196 44 H 3.253882 3.964112 4.089458 10.979835 4.115340 45 H 2.503607 4.182481 2.757609 9.222775 3.736343 46 H 5.620918 6.929868 2.987797 9.629763 6.638847 47 H 6.624317 7.908859 3.466986 10.530738 7.727015 48 H 6.082188 6.931860 4.177760 11.319917 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256027 20 C 7.363532 5.360688 5.283152 4.931260 5.474571 21 C 8.356884 6.405037 6.528725 6.143629 6.764495 22 C 9.233415 7.485465 7.595816 7.341335 7.878814 23 C 9.229300 7.676556 7.630753 7.540171 7.927116 24 C 8.337949 6.830258 6.598510 6.595055 6.865479 25 C 7.362424 5.630384 5.342182 5.233174 5.556333 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620542 3.664088 28 C 4.368062 4.719046 3.806485 4.768240 4.659180 29 C 4.692149 5.078043 4.349578 5.121793 5.098811 30 C 4.377421 4.391277 3.848007 4.420006 4.640087 31 C 3.687254 3.108496 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616831 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335538 2.645419 1.922152 2.490589 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670586 37 H 8.604380 6.557615 6.819652 6.309627 7.042766 38 H 10.074186 8.348335 8.558681 8.273507 8.858487 39 H 8.582928 7.287361 6.940352 7.071510 7.207827 40 H 6.806485 5.139081 4.622450 4.606709 4.783136 41 H 3.970077 3.816286 2.721735 3.860952 3.815911 42 H 5.524749 6.125767 5.433380 6.173121 6.063915 43 H 5.035316 5.072336 4.697069 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156201 3.761358 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125459 8.527670 7.908388 11.874840 8.755639 29 C 6.573441 8.982842 8.551299 12.920846 9.549411 30 C 5.867104 8.209151 7.960237 12.736002 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734760 7.891973 7.003003 8.833042 7.088821 33 H 5.726391 7.627605 7.211634 11.268009 8.068061 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387558 5.143021 5.010748 9.886221 6.130932 45 H 2.546514 3.913563 3.528524 8.130973 4.476561 46 H 2.764271 4.797623 4.187032 8.566515 5.081473 47 H 2.690367 4.481638 4.391713 9.422110 5.575193 48 H 3.434141 5.704552 5.400856 10.235450 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080047 9.037085 7.928977 6.716760 27 C 8.706951 9.616770 9.374745 8.153609 7.066762 28 C 10.089813 11.000320 10.734776 9.492237 8.429262 29 C 10.846838 11.857043 11.718215 10.530611 9.386345 30 C 10.325535 11.435312 11.459012 10.365930 9.133228 31 C 8.970768 10.103973 10.188217 9.146917 7.882896 32 H 7.861693 8.307912 8.037762 7.274578 6.769202 33 H 9.091104 10.051054 10.100861 9.189850 8.135212 34 H 5.119823 6.011382 5.855898 4.737735 3.548392 35 H 6.800502 8.070179 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683344 7.410345 6.424799 42 H 11.924514 12.923853 12.756461 11.548458 10.425895 43 H 11.052971 12.214991 12.322073 11.275183 10.009883 44 H 7.096864 8.254960 8.566858 7.787654 6.550975 45 H 5.418789 6.521228 6.821034 6.100100 4.907628 46 H 6.437411 7.422766 7.300718 6.143299 4.914369 47 H 6.772028 7.925770 8.079169 7.113912 5.803911 48 H 7.827755 8.929296 8.928941 7.816092 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636813 6.471274 7.242276 7.251110 33 H 3.123101 3.608477 4.018150 4.037125 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338183 9.148763 10.518073 11.161008 10.515360 38 H 10.058897 10.640913 12.026477 12.853657 12.385883 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895923 6.129905 7.470284 8.476705 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975648 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226043 47 H 4.006114 4.725822 5.640501 5.962566 5.409024 48 H 2.663566 3.188116 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956622 4.914229 0.000000 35 H 2.824332 7.117140 4.793906 3.491831 0.000000 36 H 7.844003 8.692569 8.555315 5.240098 5.202169 37 H 9.137865 8.320791 9.275932 5.648720 6.813209 38 H 11.038840 9.063662 10.896927 7.035366 8.940035 39 H 9.445045 7.327810 9.457083 5.023235 8.080636 40 H 7.124031 6.406684 7.537752 2.760472 5.623173 41 H 3.368442 5.282096 4.153958 3.166232 4.518356 42 H 3.389593 8.028338 4.804119 6.929047 6.056311 43 H 2.135144 8.044033 4.123775 6.554277 4.566894 44 H 2.794773 5.150980 2.700692 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019469 46 H 4.247885 7.381623 6.215939 2.660786 3.061639 47 H 4.429020 8.571899 6.826816 3.898463 2.516648 48 H 3.068107 7.874334 5.718269 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814390 10.102522 7.348764 5.443095 42 H 11.085497 12.244306 13.925660 11.587176 9.496220 43 H 9.711948 11.159192 13.134129 11.549273 9.234250 44 H 6.034585 7.108898 9.064579 8.301792 6.104183 45 H 4.819499 5.519755 7.341637 6.672087 4.591760 46 H 5.809220 6.874062 8.448862 6.369906 4.033733 47 H 5.372339 6.959539 8.856133 7.532487 5.145951 48 H 6.701112 8.107869 9.919503 8.081774 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136696 4.551163 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153062642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001003 -0.000000791 2 9 -0.000000050 -0.000000132 -0.000000144 3 9 0.000000851 0.000001385 0.000000583 4 8 0.000000129 0.000000379 0.000000184 5 7 -0.000000032 -0.000000180 0.000000375 6 7 -0.000000966 0.000000629 0.000001014 7 7 -0.000000630 0.000000439 0.000000632 8 7 0.000000077 -0.000000374 -0.000000277 9 7 -0.000000225 -0.000000187 0.000000055 10 6 -0.000001062 0.000000510 0.000001192 11 6 -0.000001048 0.000001082 0.000001207 12 6 -0.000000317 0.000000015 0.000000202 13 6 0.000000176 -0.000000057 0.000000059 14 6 0.000000234 -0.000000275 -0.000000348 15 6 0.000000736 -0.000000114 -0.000000596 16 6 0.000000059 -0.000000471 -0.000000418 17 6 -0.000000181 -0.000001048 -0.000000664 18 6 -0.000000052 -0.000000642 -0.000000590 19 6 -0.000000411 -0.000000187 -0.000000223 20 6 -0.000000151 -0.000000556 -0.000000400 21 6 -0.000000385 -0.000000861 -0.000000349 22 6 -0.000000434 -0.000000746 -0.000000341 23 6 -0.000000109 -0.000000395 -0.000000154 24 6 0.000000060 -0.000000080 -0.000000033 25 6 0.000000128 -0.000000191 -0.000000202 26 6 0.000000307 0.000000370 0.000000108 27 6 0.000000512 0.000000757 0.000000299 28 6 0.000000779 0.000000949 0.000000321 29 6 0.000000562 0.000000866 0.000000340 30 6 0.000000347 0.000000473 0.000000129 31 6 0.000000233 0.000000190 -0.000000003 32 1 -0.000000921 0.000000773 0.000001253 33 1 -0.000000584 0.000000464 0.000000742 34 1 0.000000138 0.000000210 -0.000000030 35 1 0.000000188 -0.000000444 -0.000000432 36 1 -0.000000385 -0.000001303 -0.000000839 37 1 -0.000000604 -0.000001142 -0.000000548 38 1 -0.000000664 -0.000000957 -0.000000398 39 1 0.000000217 0.000000236 0.000000013 40 1 0.000000301 0.000000035 -0.000000134 41 1 0.000000560 0.000000881 0.000000362 42 1 0.000000739 0.000001039 0.000000373 43 1 0.000000310 0.000000324 0.000000062 44 1 -0.000000467 -0.000000236 0.000000195 45 1 -0.000000485 -0.000000227 0.000000068 46 1 0.000000869 0.000000097 -0.000000474 47 1 0.000000884 -0.000000348 -0.000000850 48 1 0.000000887 0.000000053 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000061 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= 3.64D-12 DEPred=-9.53D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-8.67692438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -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 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.418027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973205 6.686266 2 9 0 -2.017048 10.803561 2.800266 3 9 0 2.367683 9.393040 -0.053801 4 8 0 1.083264 8.432204 4.456984 5 7 0 1.115173 11.191253 5.098503 6 7 0 2.098569 10.919096 5.979715 7 7 0 2.727767 12.578476 4.577368 8 7 0 -0.485002 7.382060 6.489160 9 7 0 3.758851 4.215558 11.981487 10 6 0 3.039449 11.775690 5.626274 11 6 0 1.508613 12.177244 4.271046 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349256 8.335518 4.372093 15 6 0 -1.353004 7.109453 3.452108 16 6 0 -1.469538 7.890085 5.802524 17 6 0 -2.182036 7.279765 8.045878 18 6 0 -0.861747 7.036277 7.768036 19 6 0 2.977923 4.697881 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373129 10.060941 22 6 0 0.817151 5.799504 10.912012 23 6 0 2.015260 5.289623 10.393450 24 6 0 2.268015 5.364686 9.017977 25 6 0 1.329353 5.937629 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305663 1.964305 28 6 0 1.282519 9.740930 0.652590 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809292 10.873660 0.794002 31 6 0 -0.914875 10.437471 2.104075 32 1 0 3.984010 11.826385 6.150795 33 1 0 0.881841 12.566874 3.480835 34 1 0 0.929521 8.011449 5.323503 35 1 0 -2.212380 8.964080 4.134460 36 1 0 -2.732092 7.071781 8.952309 37 1 0 -1.024537 6.785487 10.479744 38 1 0 0.627209 5.750505 11.978817 39 1 0 3.196446 4.971494 8.617815 40 1 0 1.520100 5.990622 7.108880 41 1 0 1.954788 8.699935 2.408055 42 1 0 0.430103 10.843366 -0.980665 43 1 0 -1.602561 11.481863 0.373419 44 1 0 -0.937596 11.088655 4.821835 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464713 6.500490 3.634449 47 1 0 -2.240783 6.497989 3.633349 48 1 0 -1.355312 7.415913 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431368 3.904229 5.598981 2.832829 0.000000 6 N 5.897995 5.201975 6.229333 3.087748 1.348211 7 N 7.617666 5.368583 5.632441 4.462113 2.190074 8 N 2.554128 5.259446 7.415672 2.773445 4.359409 9 N 9.344968 12.690847 13.175349 9.030892 10.150115 10 C 7.183262 5.873629 6.196091 4.046331 2.079169 11 C 6.594934 4.059615 5.214796 3.773700 1.345978 12 C 4.082276 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714102 3.809500 5.599078 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321456 9.527364 4.987029 5.904096 18 C 2.541439 6.340812 8.784343 4.085920 5.319629 19 C 8.185959 11.573505 12.272710 7.996027 9.149150 20 C 3.980823 7.627111 9.487869 4.765582 6.028470 21 C 4.697830 8.716334 10.843329 6.088785 7.024714 22 C 6.071532 9.943525 11.643312 6.976339 7.934524 23 C 6.761467 10.213690 11.229750 6.781302 7.979716 24 C 6.292359 9.306077 9.926467 5.622808 7.116194 25 C 4.977434 7.985130 8.984954 4.484006 6.091848 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725797 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948735 6.857894 4.775332 3.121048 33 H 6.793475 3.460636 4.977410 4.253109 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230844 10.606883 6.051086 6.828127 37 H 4.422072 8.723783 11.369348 6.590003 7.276462 38 H 6.770048 10.806076 12.691778 7.998592 8.785134 39 H 7.118075 9.748713 9.769025 5.809869 7.443297 40 H 4.919147 7.364778 7.974888 3.631074 5.590362 41 H 6.557860 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349195 2.553719 4.506499 5.761040 5.458659 44 H 4.156939 2.309380 6.129585 3.357636 2.073869 45 H 3.483360 3.833426 6.766256 2.730057 2.039104 46 H 4.209355 4.649950 5.476541 2.608508 5.161662 47 H 3.466503 4.391132 6.573762 3.933046 5.952802 48 H 4.608315 3.474439 4.879195 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401529 0.000000 9 N 9.149603 11.217063 7.629068 0.000000 10 C 1.320578 1.357135 5.698272 9.902619 0.000000 11 C 2.202393 1.319529 5.646974 11.309417 2.083590 12 C 2.426118 3.598539 3.370293 10.045090 3.464985 13 C 3.299058 4.401200 2.971500 10.015627 4.285086 14 C 4.598568 5.887864 2.477497 10.048368 5.715635 15 C 5.728484 6.915859 3.170399 10.356447 6.767156 16 C 4.683769 6.410880 1.303407 8.889194 5.954825 17 C 5.986430 8.013305 2.305159 7.757095 7.302858 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212902 10.341292 6.483990 1.162038 9.051953 20 C 5.586508 7.825181 2.460863 5.391117 6.800047 21 C 6.496909 8.754509 3.730217 4.829992 7.667266 22 C 7.223560 9.472731 4.874598 3.508028 8.282055 23 C 7.153948 9.352104 5.086559 2.591445 8.114431 24 C 6.333343 8.483463 4.247802 3.510765 7.293815 25 C 5.497774 7.681054 2.867047 4.833027 6.595668 26 C 4.046133 4.374283 4.428893 11.355114 4.672013 27 C 4.424980 4.466745 5.189292 11.529596 4.794665 28 C 5.516545 5.054136 6.538650 12.845460 5.653723 29 C 6.208662 5.531386 7.209826 13.931130 6.336012 30 C 5.945531 5.452618 6.688143 13.797031 6.243181 31 C 4.932889 4.895909 5.361837 12.574544 5.461995 32 H 2.099364 2.149293 6.311782 9.590222 1.081614 33 H 3.231099 2.147082 6.148217 12.258986 3.143907 34 H 3.201828 4.964689 1.937980 8.169618 4.325849 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853717 8.903586 3.348550 7.711438 8.154750 37 H 6.862273 9.081660 4.070842 5.633877 8.060663 38 H 8.054096 10.286641 5.833980 3.487585 9.081660 39 H 6.598400 8.626184 4.888258 3.493139 7.434450 40 H 5.089155 7.160086 2.518052 5.648465 6.162268 41 H 4.207387 4.510709 4.934044 10.724499 4.581887 42 H 7.157961 6.259520 8.283498 14.934047 7.164465 43 H 6.741337 6.134125 7.447121 14.706841 7.016201 44 H 3.253880 3.964116 4.089457 10.979831 4.115340 45 H 2.503602 4.182481 2.757607 9.222771 3.736340 46 H 5.620923 6.929858 2.987801 9.629768 6.638844 47 H 6.624319 7.908854 3.466988 10.530741 7.727013 48 H 6.082194 6.931855 4.177763 11.319921 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671083 18 C 6.654103 4.379654 4.269154 3.668531 4.344413 19 C 10.347417 8.967275 8.931531 8.917520 9.256030 20 C 7.363529 5.360689 5.283152 4.931260 5.474572 21 C 8.356898 6.405049 6.528733 6.143631 6.764494 22 C 9.233424 7.485474 7.595822 7.341337 7.878814 23 C 9.229293 7.676555 7.630752 7.540171 7.927118 24 C 8.337926 6.830245 6.598503 6.595054 6.865486 25 C 7.362401 5.630370 5.342174 5.233173 5.556339 26 C 3.298433 2.513576 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620542 3.664087 28 C 4.368062 4.719047 3.806486 4.768241 4.659179 29 C 4.692150 5.078044 4.349579 5.121794 5.098810 30 C 4.377424 4.391279 3.848008 4.420007 4.640087 31 C 3.687257 3.108498 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617678 7.616829 33 H 1.081243 2.861085 3.568695 4.865851 5.897355 34 H 4.335534 2.645418 1.922151 2.490587 3.086363 35 H 4.918218 2.741259 2.168083 1.093866 2.154942 36 H 8.121795 5.739947 5.873587 4.948500 5.670583 37 H 8.604408 6.557638 6.819665 6.309631 7.042763 38 H 10.074204 8.348350 8.558690 8.273510 8.858485 39 H 8.582891 7.287340 6.940340 7.071508 7.207836 40 H 6.806447 5.139056 4.622435 4.606706 4.783146 41 H 3.970073 3.816286 2.721735 3.860952 3.815909 42 H 5.524751 6.125768 5.433381 6.173122 6.063914 43 H 5.035321 5.072338 4.697070 5.094413 5.353371 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975478 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874837 8.755639 29 C 6.573442 8.982844 8.551299 12.920844 9.549411 30 C 5.867106 8.209154 7.960239 12.736001 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764080 32 H 6.734756 7.891972 7.002997 8.833023 7.088811 33 H 5.726393 7.627613 7.211636 11.268000 8.068059 34 H 2.449423 4.198628 3.183606 7.107944 3.791403 35 H 2.118423 4.258759 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603487 2.937945 37 H 4.826443 2.740041 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775243 4.030591 2.683482 4.593669 2.150349 41 H 4.889200 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049925 9.628217 13.939478 10.620298 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387560 5.143027 5.010751 9.886218 6.130933 45 H 2.546515 3.913570 3.528527 8.130969 4.476562 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690366 4.481633 4.391712 9.422112 5.575193 48 H 3.434142 5.704549 5.400857 10.235454 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037221 9.080052 9.037085 7.928971 6.716752 27 C 8.706957 9.616775 9.374743 8.153601 7.066754 28 C 10.089819 11.000324 10.734775 9.492229 8.429254 29 C 10.846845 11.857048 11.718214 10.530604 9.386338 30 C 10.325543 11.435318 11.459012 10.365924 9.133222 31 C 8.970776 10.103979 10.188217 9.146911 7.882890 32 H 7.861702 8.307917 8.037746 7.274540 6.769167 33 H 9.091118 10.051063 10.100855 9.189828 8.135191 34 H 5.119828 6.011386 5.855897 4.737728 3.548383 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056710 8.683341 7.410336 6.424789 42 H 11.924520 12.923858 12.756460 11.548450 10.425888 43 H 11.052979 12.214997 12.322073 11.275177 10.009877 44 H 7.096876 8.254969 8.566856 7.787643 6.550963 45 H 5.418802 6.521238 6.821032 6.100087 4.907613 46 H 6.437411 7.422767 7.300723 6.143308 4.914378 47 H 6.772022 7.925766 8.079171 7.113920 5.803920 48 H 7.827755 8.929297 8.928944 7.816098 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636815 6.471278 7.242281 7.251115 33 H 3.123097 3.608469 4.018143 4.037121 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048806 4.095585 36 H 7.295107 8.311705 9.598270 10.022411 9.203772 37 H 8.338195 9.148774 10.518085 11.161020 10.515374 38 H 10.058906 10.640921 12.026485 12.853666 12.385893 39 H 8.153795 8.194034 9.479211 10.610464 10.587424 40 H 5.895908 6.129889 7.470270 8.476691 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487459 5.711462 6.131595 5.426067 46 H 3.320655 3.653168 4.737589 5.443672 5.226040 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663567 3.188117 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956617 4.914224 0.000000 35 H 2.824334 7.117138 4.793908 3.491829 0.000000 36 H 7.844007 8.692570 8.555325 5.240098 5.202169 37 H 9.137879 8.320817 9.275961 5.648730 6.813213 38 H 11.038850 9.063679 10.896946 7.035373 8.940038 39 H 9.445034 7.327754 9.457049 5.023224 8.080632 40 H 7.124018 6.406630 7.537717 2.760453 5.623169 41 H 3.368442 5.282096 4.153949 3.166231 4.518356 42 H 3.389593 8.028344 4.804116 6.929047 6.056314 43 H 2.135144 8.044039 4.123778 6.554277 4.566896 44 H 2.794776 5.150979 2.700696 3.634142 2.571260 45 H 4.099360 4.583051 3.797437 2.546993 3.019468 46 H 4.247883 7.381619 6.215933 2.660787 3.061638 47 H 4.429021 8.571896 6.826815 3.898462 2.516649 48 H 3.068105 7.874334 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301647 0.000000 40 H 4.759020 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102529 7.348749 5.443077 42 H 11.085499 12.244318 13.925669 11.587164 9.496207 43 H 9.711952 11.159206 13.134139 11.549262 9.234240 44 H 6.034593 7.108921 9.064594 8.301773 6.104161 45 H 4.819506 5.519780 7.341652 6.672066 4.591734 46 H 5.809218 6.874059 8.448861 6.369918 4.033747 47 H 5.372332 6.959528 8.856125 7.532499 5.145967 48 H 6.701108 8.107867 9.919502 8.081782 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514997 0.000000 45 H 4.563339 7.190333 6.075224 1.773787 0.000000 46 H 3.492218 6.400043 6.061609 4.762853 4.396053 47 H 4.894152 6.877867 5.989447 4.917826 4.818019 48 H 3.550422 5.136696 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153148372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2847 1737. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000127 -0.000000999 -0.000000721 2 9 -0.000000021 -0.000000189 -0.000000073 3 9 0.000000958 0.000001353 0.000000519 4 8 0.000000320 0.000000285 0.000000125 5 7 -0.000001219 0.000000754 0.000001021 6 7 -0.000000376 -0.000000004 0.000000204 7 7 -0.000001008 0.000001205 0.000001799 8 7 0.000000013 -0.000000335 -0.000000440 9 7 -0.000000317 -0.000000173 -0.000000031 10 6 -0.000000595 0.000000744 0.000000963 11 6 -0.000000221 -0.000000393 0.000000221 12 6 -0.000000482 -0.000000060 0.000000271 13 6 0.000000030 0.000000263 -0.000000003 14 6 0.000000293 -0.000000194 -0.000000387 15 6 0.000000780 -0.000000084 -0.000000529 16 6 0.000000204 -0.000000573 -0.000000487 17 6 -0.000000283 -0.000001019 -0.000000716 18 6 -0.000000133 -0.000000649 -0.000000425 19 6 0.000000008 -0.000000364 0.000000154 20 6 -0.000000140 -0.000000569 -0.000000307 21 6 -0.000000447 -0.000000788 -0.000000513 22 6 -0.000000477 -0.000000716 -0.000000313 23 6 -0.000000300 -0.000000338 -0.000000168 24 6 0.000000056 -0.000000083 -0.000000218 25 6 0.000000032 -0.000000167 -0.000000246 26 6 0.000000244 0.000000363 0.000000141 27 6 0.000000519 0.000000756 0.000000293 28 6 0.000000581 0.000001029 0.000000446 29 6 0.000000649 0.000000828 0.000000275 30 6 0.000000392 0.000000428 0.000000144 31 6 0.000000229 0.000000240 0.000000081 32 1 -0.000000991 0.000000826 0.000001268 33 1 -0.000000624 0.000000441 0.000000710 34 1 0.000000188 0.000000142 0.000000081 35 1 0.000000123 -0.000000390 -0.000000473 36 1 -0.000000312 -0.000001309 -0.000000866 37 1 -0.000000567 -0.000001099 -0.000000557 38 1 -0.000000615 -0.000000943 -0.000000339 39 1 0.000000262 0.000000168 0.000000028 40 1 0.000000269 0.000000029 -0.000000176 41 1 0.000000594 0.000000881 0.000000351 42 1 0.000000736 0.000001032 0.000000396 43 1 0.000000296 0.000000320 0.000000084 44 1 -0.000000559 -0.000000189 0.000000072 45 1 -0.000000592 -0.000000280 0.000000173 46 1 0.000000867 0.000000086 -0.000000488 47 1 0.000000860 -0.000000343 -0.000000833 48 1 0.000000903 0.000000075 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000081 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.82D-11 DEPred=-1.42D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.74530462D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 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2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 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0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.979441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973209 6.686265 2 9 0 -2.017049 10.803555 2.800267 3 9 0 2.367690 9.393050 -0.053798 4 8 0 1.083267 8.432204 4.456985 5 7 0 1.115167 11.191256 5.098503 6 7 0 2.098571 10.919094 5.979704 7 7 0 2.727746 12.578500 4.577380 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758846 4.215546 11.981486 10 6 0 3.039440 11.775703 5.626273 11 6 0 1.508599 12.177252 4.271050 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335513 4.372090 15 6 0 -1.352995 7.109448 3.452106 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182033 7.279770 8.045878 18 6 0 -0.861745 7.036277 7.768035 19 6 0 2.977919 4.697872 11.268852 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112208 6.373160 10.060944 22 6 0 0.817165 5.799532 10.912016 23 6 0 2.015258 5.289616 10.393449 24 6 0 2.267998 5.364647 9.017972 25 6 0 1.329337 5.937593 8.174887 26 6 0 0.057232 9.651101 2.724519 27 6 0 1.174577 9.305668 1.964308 28 6 0 1.282524 9.740936 0.652593 29 6 0 0.310026 10.521390 0.047566 30 6 0 -0.809290 10.873659 0.794004 31 6 0 -0.914874 10.437468 2.104077 32 1 0 3.984002 11.826404 6.150794 33 1 0 0.881821 12.566885 3.480845 34 1 0 0.929526 8.011448 5.323503 35 1 0 -2.212378 8.964073 4.134455 36 1 0 -2.732087 7.071789 8.952311 37 1 0 -1.024508 6.785546 10.479749 38 1 0 0.627236 5.750559 11.978824 39 1 0 3.196416 4.971428 8.617807 40 1 0 1.520072 5.990563 7.108871 41 1 0 1.954795 8.699941 2.408057 42 1 0 0.430106 10.843371 -0.980662 43 1 0 -1.602562 11.481860 0.373420 44 1 0 -0.937601 11.088649 4.821832 45 1 0 -0.264829 10.108359 6.138165 46 1 0 -0.464704 6.500485 3.634451 47 1 0 -2.240774 6.497983 3.633344 48 1 0 -1.355299 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431359 3.904225 5.598978 2.832831 0.000000 6 N 5.897991 5.201971 6.229316 3.087740 1.348211 7 N 7.617657 5.368579 5.632454 4.462127 2.190075 8 N 2.554129 5.259444 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175352 9.030894 10.150124 10 C 7.183257 5.873625 6.196087 4.046336 2.079170 11 C 6.594923 4.059610 5.214798 3.773707 1.345978 12 C 4.082267 3.014364 5.819783 2.420189 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714107 3.809500 5.599080 2.948701 5.046147 16 C 1.736434 4.219198 7.160983 2.936182 4.251362 17 C 1.713962 6.321448 9.527365 4.987028 5.904089 18 C 2.541439 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272713 7.996029 9.149158 20 C 3.980823 7.627107 9.487870 4.765583 6.028472 21 C 4.697831 8.716321 10.843322 6.088775 7.024693 22 C 6.071533 9.943514 11.643305 6.976331 7.934508 23 C 6.761467 10.213688 11.229753 6.781303 7.979722 24 C 6.292357 9.306084 9.926479 5.622820 7.116223 25 C 4.977433 7.985137 8.984966 4.484020 6.091878 26 C 5.256062 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911243 2.342795 3.606130 4.791649 4.725793 31 C 5.591022 1.354064 4.064782 3.681009 3.695382 32 H 7.961157 6.948731 6.857888 4.775337 3.121049 33 H 6.793462 3.460631 4.977422 4.253118 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280769 6.221133 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828119 37 H 4.422073 8.723760 11.369331 6.589985 7.276421 38 H 6.770050 10.806059 12.691766 7.998579 8.785106 39 H 7.118073 9.748727 9.769046 5.809889 7.443343 40 H 4.919143 7.364793 7.974911 3.631104 5.590414 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861468 4.503951 2.591667 5.984007 6.127526 43 H 7.349188 2.553719 4.506500 5.761039 5.458654 44 H 4.156928 2.309375 6.129581 3.357636 2.073868 45 H 3.483349 3.833423 6.766256 2.730059 2.039105 46 H 4.209359 4.649951 5.476547 2.608508 5.161663 47 H 3.466513 4.391130 6.573764 3.933046 5.952801 48 H 4.608320 3.474441 4.879195 3.346271 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409653 6.401538 0.000000 9 N 9.149615 11.217083 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902638 0.000000 11 C 2.202392 1.319530 5.646979 11.309430 2.083591 12 C 2.426119 3.598539 3.370295 10.045094 3.464987 13 C 3.299052 4.401207 2.971501 10.015629 4.285088 14 C 4.598565 5.887869 2.477496 10.048368 5.715637 15 C 5.728478 6.915868 3.170395 10.356442 6.767158 16 C 4.683769 6.410883 1.303407 8.889194 5.954829 17 C 5.986428 8.013298 2.305159 7.757095 7.302855 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212913 10.341310 6.483990 1.162038 9.051971 20 C 5.586513 7.825188 2.460863 5.391117 6.800055 21 C 6.496890 8.754488 3.730214 4.829993 7.667246 22 C 7.223545 9.472715 4.874596 3.508029 8.282041 23 C 7.153957 9.352119 5.086559 2.591445 8.114446 24 C 6.333376 8.483508 4.247804 3.510766 7.293859 25 C 5.497808 7.681097 2.867049 4.833027 6.595711 26 C 4.046122 4.374290 4.428893 11.355115 4.672011 27 C 4.424965 4.466757 5.189292 11.529599 4.794662 28 C 5.516530 5.054146 6.538651 12.845463 5.653718 29 C 6.208649 5.531391 7.209826 13.931133 6.336006 30 C 5.945521 5.452619 6.688142 13.797032 6.243176 31 C 4.932880 4.895909 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311792 9.590246 1.081614 33 H 3.231098 2.147082 6.148221 12.258998 3.143907 34 H 3.201823 4.964701 1.937982 8.169618 4.325855 35 H 5.080486 6.137189 3.321331 10.944401 6.141041 36 H 6.853715 8.903576 3.348550 7.711436 8.154745 37 H 6.862233 9.081613 4.070837 5.633878 8.060619 38 H 8.054069 10.286608 5.833977 3.487586 9.081630 39 H 6.598452 8.626253 4.888261 3.493139 7.434519 40 H 5.089213 7.160156 2.518057 5.648466 6.162339 41 H 4.207371 4.510725 4.934046 10.724502 4.581886 42 H 7.157947 6.259525 8.283498 14.934050 7.164458 43 H 6.741329 6.134123 7.447120 14.706842 7.016195 44 H 3.253883 3.964111 4.089459 10.979836 4.115340 45 H 2.503609 4.182481 2.757610 9.222776 3.736344 46 H 5.620916 6.929871 2.987796 9.629762 6.638848 47 H 6.624315 7.908862 3.466986 10.530737 7.727015 48 H 6.082185 6.931863 4.177759 11.319915 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347428 8.967278 8.931532 8.917520 9.256027 20 C 7.363531 5.360687 5.283151 4.931260 5.474571 21 C 8.356876 6.405031 6.528721 6.143628 6.764496 22 C 9.233408 7.485459 7.595813 7.341334 7.878814 23 C 9.229301 7.676557 7.630752 7.540171 7.927115 24 C 8.337958 6.830264 6.598514 6.595056 6.865477 25 C 7.362433 5.630390 5.342186 5.233175 5.556330 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578583 2.531648 3.620543 3.664089 28 C 4.368063 4.719045 3.806485 4.768241 4.659181 29 C 4.692149 5.078042 4.349578 5.121793 5.098812 30 C 4.377421 4.391277 3.848007 4.420005 4.640087 31 C 3.687254 3.108495 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616832 33 H 1.081244 2.861084 3.568700 4.865852 5.897360 34 H 4.335539 2.645419 1.922152 2.490589 3.086362 35 H 4.918216 2.741259 2.168083 1.093867 2.154941 36 H 8.121784 5.739938 5.873584 4.948500 5.670588 37 H 8.604364 6.557603 6.819645 6.309624 7.042768 38 H 10.074174 8.348327 8.558676 8.273506 8.858488 39 H 8.582944 7.287371 6.940358 7.071511 7.207824 40 H 6.806503 5.139093 4.622458 4.606711 4.783131 41 H 3.970078 3.816285 2.721735 3.860953 3.815912 42 H 5.524749 6.125766 5.433380 6.173121 6.063915 43 H 5.035316 5.072335 4.697069 5.094411 5.353371 44 H 2.733552 1.091619 2.187424 2.819838 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171882 1.093110 48 H 5.861843 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204715 4.268579 1.429409 2.799679 24 C 5.539503 4.941198 3.761912 2.452558 2.423085 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754901 10.299055 6.765069 27 C 4.871047 7.235785 6.555913 10.538424 7.375724 28 C 6.125459 8.527670 7.908387 11.874840 8.755639 29 C 6.573441 8.982842 8.551298 12.920846 9.549410 30 C 5.867104 8.209150 7.960237 12.736002 9.093680 31 C 4.524967 6.847025 6.606917 11.493038 7.764078 32 H 6.734760 7.891971 7.003003 8.833045 7.088821 33 H 5.726391 7.627602 7.211633 11.268010 8.068060 34 H 2.449425 4.198629 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740046 2.728141 4.582629 2.161682 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880753 4.631888 2.674063 3.406856 40 H 3.775244 4.030586 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776351 6.912614 42 H 7.638202 10.049923 9.628216 13.939480 10.620298 43 H 6.511045 8.766981 8.659812 13.627683 9.867902 44 H 3.387558 5.143019 5.010747 9.886222 6.130932 45 H 2.546513 3.913561 3.528523 8.130974 4.476561 46 H 2.764270 4.797624 4.187031 8.566513 5.081472 47 H 2.690367 4.481640 4.391714 9.422109 5.575194 48 H 3.434141 5.704553 5.400856 10.235449 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410888 1.385692 0.000000 26 C 8.037210 9.080043 9.037085 7.928980 6.716763 27 C 8.706948 9.616767 9.374745 8.153613 7.066765 28 C 10.089809 11.000317 10.734776 9.492240 8.429265 29 C 10.846835 11.857040 11.718215 10.530614 9.386348 30 C 10.325531 11.435309 11.459012 10.365933 9.133231 31 C 8.970764 10.103970 10.188216 9.146920 7.882899 32 H 7.861684 8.307904 8.037765 7.274591 6.769216 33 H 9.091096 10.051047 10.100862 9.189858 8.135220 34 H 5.119819 6.011379 5.855898 4.737739 3.548396 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929321 4.249267 5.271651 5.283891 4.287885 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683344 7.410348 6.424803 42 H 11.924510 12.923850 12.756461 11.548461 10.425898 43 H 11.052967 12.214987 12.322073 11.275185 10.009885 44 H 7.096859 8.254956 8.566859 7.787660 6.550982 45 H 5.418782 6.521223 6.821035 6.100107 4.907635 46 H 6.437412 7.422767 7.300717 6.143296 4.914366 47 H 6.772032 7.925773 8.079169 7.113908 5.803908 48 H 7.827755 8.929296 8.928940 7.816089 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471273 7.242275 7.251109 33 H 3.123103 3.608480 4.018154 4.037128 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022408 9.203768 37 H 8.338175 9.148756 10.518067 11.161001 10.515353 38 H 10.058892 10.640908 12.026472 12.853652 12.385878 39 H 8.153813 8.194054 9.479231 10.610483 10.587441 40 H 5.895930 6.129912 7.470291 8.476711 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730377 3.975646 4.912010 4.967089 4.035603 45 H 3.459160 4.487458 5.711462 6.131593 5.426065 46 H 3.320659 3.653173 4.737595 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409024 48 H 2.663566 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956623 4.914231 0.000000 35 H 2.824332 7.117140 4.793906 3.491832 0.000000 36 H 7.844002 8.692566 8.555311 5.240098 5.202170 37 H 9.137858 8.320773 9.275917 5.648714 6.813206 38 H 11.038834 9.063647 10.896916 7.035361 8.940034 39 H 9.445051 7.327833 9.457098 5.023241 8.080637 40 H 7.124037 6.406707 7.537768 2.760482 5.623175 41 H 3.368442 5.282095 4.153962 3.166232 4.518356 42 H 3.389593 8.028337 4.804122 6.929047 6.056311 43 H 2.135144 8.044032 4.123775 6.554277 4.566893 44 H 2.794772 5.150979 2.700689 3.634144 2.571259 45 H 4.099358 4.583055 3.797434 2.546996 3.019468 46 H 4.247886 7.381624 6.215942 2.660786 3.061639 47 H 4.429020 8.571899 6.826817 3.898464 2.516648 48 H 3.068107 7.874334 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308860 0.000000 38 H 4.710678 2.459000 0.000000 39 H 6.298457 4.957222 4.301647 0.000000 40 H 4.759011 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814384 10.102517 7.348771 5.443103 42 H 11.085497 12.244300 13.925655 11.587182 9.496226 43 H 9.711947 11.159185 13.134124 11.549278 9.234256 44 H 6.034584 7.108887 9.064572 8.301802 6.104194 45 H 4.819496 5.519742 7.341628 6.672098 4.591773 46 H 5.809221 6.874064 8.448863 6.369902 4.033727 47 H 5.372341 6.959545 8.856137 7.532481 5.145943 48 H 6.701113 8.107870 9.919504 8.081771 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966550 4.514992 0.000000 45 H 4.563340 7.190331 6.075221 1.773788 0.000000 46 H 3.492223 6.400048 6.061612 4.762852 4.396053 47 H 4.894155 6.877867 5.989445 4.917823 4.818018 48 H 3.550421 5.136697 4.551164 4.417389 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153325055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000070 -0.000001024 -0.000000777 2 9 -0.000000061 -0.000000113 -0.000000162 3 9 0.000000815 0.000001398 0.000000609 4 8 0.000000094 0.000000426 0.000000149 5 7 0.000000276 -0.000000557 -0.000000033 6 7 -0.000001160 0.000000842 0.000001487 7 7 -0.000000542 -0.000000013 0.000000239 8 7 0.000000190 -0.000000410 -0.000000240 9 7 -0.000000209 -0.000000179 0.000000069 10 6 -0.000001142 0.000000611 0.000001109 11 6 -0.000001210 0.000001797 0.000001670 12 6 -0.000000281 -0.000000040 0.000000123 13 6 0.000000185 -0.000000186 0.000000071 14 6 0.000000235 -0.000000314 -0.000000358 15 6 0.000000711 -0.000000112 -0.000000614 16 6 -0.000000091 -0.000000381 -0.000000469 17 6 -0.000000161 -0.000001032 -0.000000684 18 6 -0.000000113 -0.000000664 -0.000000516 19 6 -0.000000438 -0.000000205 -0.000000243 20 6 -0.000000151 -0.000000546 -0.000000427 21 6 -0.000000368 -0.000000875 -0.000000319 22 6 -0.000000477 -0.000000717 -0.000000331 23 6 -0.000000105 -0.000000379 -0.000000193 24 6 0.000000077 -0.000000088 -0.000000033 25 6 0.000000142 -0.000000193 -0.000000177 26 6 0.000000311 0.000000373 0.000000106 27 6 0.000000527 0.000000759 0.000000283 28 6 0.000000830 0.000000934 0.000000273 29 6 0.000000543 0.000000872 0.000000369 30 6 0.000000343 0.000000486 0.000000118 31 6 0.000000216 0.000000183 -0.000000042 32 1 -0.000000928 0.000000732 0.000001242 33 1 -0.000000569 0.000000453 0.000000799 34 1 0.000000104 0.000000207 -0.000000016 35 1 0.000000212 -0.000000456 -0.000000414 36 1 -0.000000387 -0.000001293 -0.000000856 37 1 -0.000000600 -0.000001148 -0.000000539 38 1 -0.000000661 -0.000000955 -0.000000398 39 1 0.000000217 0.000000230 0.000000010 40 1 0.000000316 0.000000019 -0.000000145 41 1 0.000000557 0.000000873 0.000000372 42 1 0.000000739 0.000001040 0.000000372 43 1 0.000000315 0.000000323 0.000000057 44 1 -0.000000438 -0.000000240 0.000000236 45 1 -0.000000450 -0.000000225 0.000000080 46 1 0.000000884 0.000000089 -0.000000467 47 1 0.000000890 -0.000000351 -0.000000855 48 1 0.000000883 0.000000050 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000759 RMS 0.000000106 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -8.64D-12 DEPred=-2.98D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.05808685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Quartic linear search produced a step of -0.38870. Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28138 R2 3.23892 0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 -0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 0.00000 2.46308 R14 2.60277 -0.00000 -0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R36 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 -0.00000 0.00000 2.61911 R48 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 -0.00000 0.00000 -0.00000 1.86111 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 -0.00000 0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 0.00000 -0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 -0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 -0.00000 -0.00000 0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A36 1.89751 -0.00000 -0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 -0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 -0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 -0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A50 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 -0.00000 -0.00000 0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A62 2.10041 -0.00000 -0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 0.00000 0.00000 -0.00000 0.00000 2.08146 A65 2.09351 -0.00000 -0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 -0.00000 0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 -0.00000 0.00000 2.07605 A74 2.13558 -0.00000 -0.00000 0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 A76 2.09850 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0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.565610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973205 6.686264 2 9 0 -2.017049 10.803555 2.800266 3 9 0 2.367692 9.393054 -0.053796 4 8 0 1.083267 8.432205 4.456985 5 7 0 1.115165 11.191257 5.098504 6 7 0 2.098571 10.919096 5.979703 7 7 0 2.727743 12.578501 4.577376 8 7 0 -0.485000 7.382053 6.489157 9 7 0 3.758844 4.215546 11.981488 10 6 0 3.039440 11.775702 5.626267 11 6 0 1.508590 12.177260 4.271055 12 6 0 -0.112516 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349251 8.335511 4.372089 15 6 0 -1.352991 7.109446 3.452106 16 6 0 -1.469535 7.890079 5.802521 17 6 0 -2.182033 7.279767 8.045877 18 6 0 -0.861745 7.036275 7.768034 19 6 0 2.977917 4.697871 11.268854 20 6 0 0.125392 6.445012 8.681239 21 6 0 -0.112203 6.373170 10.060945 22 6 0 0.817169 5.799542 10.912017 23 6 0 2.015257 5.289615 10.393450 24 6 0 2.267993 5.364635 9.017971 25 6 0 1.329333 5.937581 8.174886 26 6 0 0.057232 9.651102 2.724519 27 6 0 1.174578 9.305670 1.964308 28 6 0 1.282526 9.740939 0.652594 29 6 0 0.310028 10.521393 0.047567 30 6 0 -0.809289 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984005 11.826399 6.150782 33 1 0 0.881809 12.566897 3.480855 34 1 0 0.929526 8.011449 5.323503 35 1 0 -2.212378 8.964069 4.134454 36 1 0 -2.732088 7.071784 8.952309 37 1 0 -1.024499 6.785566 10.479751 38 1 0 0.627243 5.750578 11.978827 39 1 0 3.196407 4.971408 8.617806 40 1 0 1.520064 5.990543 7.108869 41 1 0 1.954796 8.699944 2.408058 42 1 0 0.430108 10.843374 -0.980661 43 1 0 -1.602561 11.481861 0.373420 44 1 0 -0.937602 11.088648 4.821835 45 1 0 -0.264828 10.108357 6.138166 46 1 0 -0.464701 6.500483 3.634453 47 1 0 -2.240771 6.497981 3.633341 48 1 0 -1.355292 7.415905 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904225 5.598978 2.832832 0.000000 6 N 5.897993 5.201971 6.229313 3.087740 1.348211 7 N 7.617658 5.368575 5.632447 4.462125 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359413 9 N 9.344967 12.690849 13.175354 9.030895 10.150126 10 C 7.183259 5.873622 6.196077 4.046333 2.079170 11 C 6.594923 4.059609 5.214806 3.773713 1.345978 12 C 4.082267 3.014365 5.819784 2.420189 1.442809 13 C 4.030444 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875587 2.435919 3.841394 15 C 3.714107 3.809502 5.599080 2.948700 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541438 6.340808 8.784344 4.085920 5.319628 19 C 8.185958 11.573506 12.272714 7.996030 9.149160 20 C 3.980823 7.627109 9.487871 4.765583 6.028473 21 C 4.697831 8.716318 10.843319 6.088772 7.024686 22 C 6.071533 9.943513 11.643303 6.976329 7.934503 23 C 6.761466 10.213690 11.229754 6.781304 7.979724 24 C 6.292357 9.306089 9.926483 5.622825 7.116233 25 C 4.977432 7.985143 8.984970 4.484025 6.091889 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658162 28 C 7.585881 4.077848 1.340745 4.028136 4.679481 29 C 7.827602 3.615557 2.348916 4.940199 5.158384 30 C 6.911244 2.342795 3.606130 4.791650 4.725792 31 C 5.591023 1.354064 4.064782 3.681010 3.695382 32 H 7.961160 6.948728 6.857873 4.775331 3.121048 33 H 6.793460 3.460629 4.977437 4.253127 2.136264 34 H 4.123364 4.779633 5.735198 0.975462 3.193160 35 H 2.838203 2.280771 6.221134 3.353831 4.118531 36 H 2.449562 7.230839 10.606884 6.051084 6.828120 37 H 4.422073 8.723754 11.369326 6.589978 7.276407 38 H 6.770050 10.806056 12.691762 7.998574 8.785096 39 H 7.118072 9.748735 9.769053 5.809897 7.443359 40 H 4.919142 7.364803 7.974919 3.631115 5.590434 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861469 4.503951 2.591667 5.984008 6.127525 43 H 7.349190 2.553719 4.506499 5.761040 5.458653 44 H 4.156927 2.309378 6.129583 3.357636 2.073868 45 H 3.483351 3.833426 6.766255 2.730058 2.039105 46 H 4.209358 4.649954 5.476550 2.608507 5.161664 47 H 3.466514 4.391131 6.573763 3.933045 5.952802 48 H 4.608321 3.474444 4.879193 3.346267 5.255583 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401538 0.000000 9 N 9.149618 11.217088 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902643 0.000000 11 C 2.202393 1.319529 5.646981 11.309434 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299052 4.401205 2.971501 10.015630 4.285085 14 C 4.598566 5.887867 2.477496 10.048368 5.715635 15 C 5.728478 6.915865 3.170395 10.356441 6.767154 16 C 4.683771 6.410882 1.303407 8.889194 5.954828 17 C 5.986431 8.013300 2.305159 7.757094 7.302858 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212916 10.341315 6.483990 1.162038 9.051976 20 C 5.586515 7.825190 2.460863 5.391117 6.800058 21 C 6.496883 8.754482 3.730213 4.829993 7.667240 22 C 7.223540 9.472711 4.874595 3.508029 8.282037 23 C 7.153960 9.352123 5.086559 2.591445 8.114450 24 C 6.333388 8.483520 4.247805 3.510765 7.293872 25 C 5.497821 7.681109 2.867051 4.833027 6.595724 26 C 4.046121 4.374285 4.428894 11.355117 4.672005 27 C 4.424963 4.466751 5.189293 11.529600 4.794654 28 C 5.516527 5.054139 6.538651 12.845464 5.653710 29 C 6.208647 5.531384 7.209827 13.931134 6.335999 30 C 5.945519 5.452612 6.688143 13.797033 6.243170 31 C 4.932879 4.895905 5.361837 12.574547 5.461986 32 H 2.099364 2.149293 6.311791 9.590251 1.081614 33 H 3.231099 2.147082 6.148223 12.259003 3.143907 34 H 3.201823 4.964700 1.937982 8.169619 4.325853 35 H 5.080487 6.137189 3.321331 10.944401 6.141040 36 H 6.853718 8.903579 3.348550 7.711434 8.154749 37 H 6.862220 9.081599 4.070835 5.633878 8.060606 38 H 8.054059 10.286598 5.833976 3.487586 9.081621 39 H 6.598471 8.626273 4.888263 3.493139 7.434539 40 H 5.089236 7.160177 2.518060 5.648465 6.162360 41 H 4.207369 4.510719 4.934046 10.724503 4.581879 42 H 7.157945 6.259518 8.283499 14.934051 7.164450 43 H 6.741327 6.134117 7.447121 14.706843 7.016190 44 H 3.253883 3.964111 4.089457 10.979835 4.115340 45 H 2.503609 4.182481 2.757609 9.222775 3.736344 46 H 5.620916 6.929870 2.987794 9.629759 6.638845 47 H 6.624316 7.908859 3.466988 10.530738 7.727013 48 H 6.082183 6.931857 4.177759 11.319913 6.979235 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654103 4.379650 4.269153 3.668531 4.344412 19 C 10.347433 8.967278 8.931533 8.917520 9.256025 20 C 7.363533 5.360687 5.283152 4.931260 5.474570 21 C 8.356869 6.405024 6.528718 6.143626 6.764496 22 C 9.233403 7.485454 7.595810 7.341333 7.878815 23 C 9.229305 7.676557 7.630753 7.540171 7.927114 24 C 8.337971 6.830269 6.598518 6.595057 6.865475 25 C 7.362447 5.630397 5.342191 5.233177 5.556328 26 C 3.298438 2.513575 1.523527 2.534455 2.996353 27 C 3.698470 3.578583 2.531648 3.620543 3.664089 28 C 4.368069 4.719046 3.806486 4.768241 4.659182 29 C 4.692153 5.078043 4.349579 5.121794 5.098813 30 C 4.377423 4.391278 3.848008 4.420007 4.640089 31 C 3.687255 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212200 6.617678 7.616825 33 H 1.081244 2.861084 3.568706 4.865856 5.897366 34 H 4.335545 2.645419 1.922152 2.490588 3.086361 35 H 4.918217 2.741261 2.168083 1.093866 2.154941 36 H 8.121784 5.739939 5.873584 4.948500 5.670587 37 H 8.604348 6.557591 6.819638 6.309622 7.042769 38 H 10.074163 8.348318 8.558671 8.273504 8.858489 39 H 8.582964 7.287381 6.940365 7.071514 7.207821 40 H 6.806526 5.139107 4.622468 4.606713 4.783127 41 H 3.970087 3.816285 2.721735 3.860953 3.815911 42 H 5.524753 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094413 5.353374 44 H 2.733550 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043586 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710518 3.511528 2.171883 1.093110 48 H 5.861847 4.238080 2.825261 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027642 2.501791 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451498 2.423130 23 C 6.323196 5.204714 4.268579 1.429408 2.799678 24 C 5.539504 4.941197 3.761912 2.452557 2.423085 25 C 4.156203 3.761355 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299056 6.765070 27 C 4.871047 7.235786 6.555913 10.538425 7.375724 28 C 6.125460 8.527670 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209151 7.960238 12.736004 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734760 7.891975 7.003005 8.833050 7.088824 33 H 5.726392 7.627601 7.211634 11.268015 8.068062 34 H 2.449425 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603484 2.937943 37 H 4.826437 2.740049 2.728140 4.582629 2.161682 38 H 6.864452 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880752 4.631888 2.674063 3.406856 40 H 3.775246 4.030584 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766982 8.659813 13.627684 9.867903 44 H 3.387556 5.143017 5.010745 9.886221 6.130930 45 H 2.546514 3.913561 3.528523 8.130973 4.476560 46 H 2.764269 4.797621 4.187029 8.566510 5.081469 47 H 2.690369 4.481641 4.391715 9.422110 5.575195 48 H 3.434142 5.704553 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037207 9.080041 9.037086 7.928985 6.716768 27 C 8.706945 9.616765 9.374746 8.153617 7.066770 28 C 10.089807 11.000315 10.734777 9.492245 8.429270 29 C 10.846832 11.857037 11.718216 10.530619 9.386353 30 C 10.325529 11.435307 11.459013 10.365938 9.133236 31 C 8.970762 10.103968 10.188217 9.146925 7.882904 32 H 7.861679 8.307900 8.037769 7.274604 6.769228 33 H 9.091088 10.051041 10.100866 9.189871 8.135233 34 H 5.119816 6.011376 5.855899 4.737743 3.548402 35 H 6.800499 8.070177 8.399377 7.541776 6.166720 36 H 2.929323 4.249268 5.271650 5.283888 4.287883 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261540 9.056702 8.683345 7.410353 6.424808 42 H 11.924508 12.923848 12.756462 11.548465 10.425903 43 H 11.052965 12.214986 12.322074 11.275190 10.009890 44 H 7.096850 8.254949 8.566857 7.787665 6.550987 45 H 5.418774 6.521216 6.821034 6.100112 4.907642 46 H 6.437411 7.422766 7.300714 6.143292 4.914361 47 H 6.772036 7.925777 8.079170 7.113907 5.803905 48 H 7.827755 8.929296 8.928938 7.816086 6.534914 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647189 5.636800 6.471260 7.242264 7.251101 33 H 3.123112 3.608494 4.018168 4.037138 3.598060 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598270 10.022409 9.203769 37 H 8.338169 9.148750 10.518061 11.160995 10.515347 38 H 10.058888 10.640904 12.026468 12.853648 12.385874 39 H 8.153820 8.194062 9.479239 10.610490 10.587449 40 H 5.895939 6.129921 7.470300 8.476719 8.315543 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320661 3.653175 4.737598 5.443681 5.226047 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663566 3.188115 3.927908 4.238669 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504150 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956619 4.914238 0.000000 35 H 2.824333 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692573 8.555309 5.240097 5.202170 37 H 9.137852 8.320762 9.275901 5.648707 6.813203 38 H 11.038830 9.063639 10.896905 7.035357 8.940032 39 H 9.445058 7.327852 9.457118 5.023249 8.080640 40 H 7.124046 6.406727 7.537790 2.760494 5.623178 41 H 3.368442 5.282082 4.153976 3.166232 4.518356 42 H 3.389593 8.028325 4.804132 6.929048 6.056312 43 H 2.135144 8.044025 4.123778 6.554277 4.566895 44 H 2.794774 5.150980 2.700686 3.634143 2.571260 45 H 4.099360 4.583056 3.797432 2.546995 3.019471 46 H 4.247889 7.381617 6.215951 2.660785 3.061639 47 H 4.429020 8.571895 6.826822 3.898464 2.516647 48 H 3.068108 7.874324 5.718277 3.755434 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.710680 2.459000 0.000000 39 H 6.298454 4.957222 4.301647 0.000000 40 H 4.759007 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814378 10.102513 7.348779 5.443112 42 H 11.085498 12.244294 13.925651 11.587190 9.496235 43 H 9.711949 11.159179 13.134120 11.549285 9.234264 44 H 6.034583 7.108873 9.064561 8.301810 6.104206 45 H 4.819497 5.519729 7.341618 6.672107 4.591786 46 H 5.809218 6.874063 8.448863 6.369897 4.033720 47 H 5.372342 6.959551 8.856142 7.532478 5.145937 48 H 6.701113 8.107870 9.919504 8.081767 5.695852 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492225 6.400052 6.061616 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818020 48 H 3.550417 5.136698 4.551167 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151614439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3602 3436. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000119 -0.000000999 -0.000000802 2 9 -0.000000094 -0.000000142 -0.000000057 3 9 0.000000817 0.000001392 0.000000613 4 8 0.000000205 0.000000389 0.000000204 5 7 -0.000000574 0.000000354 0.000000946 6 7 -0.000000689 0.000000286 0.000000392 7 7 -0.000000886 0.000000995 0.000001179 8 7 -0.000000012 -0.000000413 -0.000000296 9 7 -0.000000282 -0.000000192 0.000000011 10 6 -0.000000879 0.000000506 0.000001294 11 6 -0.000000575 0.000000154 0.000000459 12 6 -0.000000418 0.000000146 0.000000271 13 6 0.000000179 -0.000000055 0.000000070 14 6 0.000000253 -0.000000259 -0.000000337 15 6 0.000000744 -0.000000100 -0.000000557 16 6 0.000000096 -0.000000526 -0.000000427 17 6 -0.000000147 -0.000001040 -0.000000629 18 6 -0.000000007 -0.000000617 -0.000000631 19 6 -0.000000204 -0.000000240 -0.000000044 20 6 -0.000000141 -0.000000544 -0.000000426 21 6 -0.000000418 -0.000000895 -0.000000414 22 6 -0.000000483 -0.000000715 -0.000000312 23 6 -0.000000172 -0.000000385 -0.000000231 24 6 0.000000042 -0.000000079 -0.000000106 25 6 0.000000089 -0.000000109 -0.000000185 26 6 0.000000257 0.000000381 0.000000173 27 6 0.000000552 0.000000741 0.000000261 28 6 0.000000788 0.000000966 0.000000273 29 6 0.000000574 0.000000849 0.000000357 30 6 0.000000384 0.000000458 0.000000106 31 6 0.000000257 0.000000204 -0.000000049 32 1 -0.000000911 0.000000830 0.000001281 33 1 -0.000000595 0.000000448 0.000000727 34 1 0.000000159 0.000000196 -0.000000044 35 1 0.000000169 -0.000000372 -0.000000460 36 1 -0.000000399 -0.000001290 -0.000000822 37 1 -0.000000617 -0.000001142 -0.000000543 38 1 -0.000000652 -0.000000969 -0.000000367 39 1 0.000000231 0.000000227 0.000000026 40 1 0.000000300 0.000000031 -0.000000129 41 1 0.000000568 0.000000876 0.000000377 42 1 0.000000739 0.000001034 0.000000395 43 1 0.000000313 0.000000315 0.000000080 44 1 -0.000000555 -0.000000212 0.000000177 45 1 -0.000000519 -0.000000313 0.000000059 46 1 0.000000861 0.000000109 -0.000000491 47 1 0.000000887 -0.000000346 -0.000000833 48 1 0.000000882 0.000000065 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000042 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.14D-11 DEPred=-2.57D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.57076101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-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 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.452137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973209 6.686268 2 9 0 -2.017049 10.803558 2.800264 3 9 0 2.367686 9.393040 -0.053799 4 8 0 1.083265 8.432206 4.456985 5 7 0 1.115171 11.191255 5.098503 6 7 0 2.098568 10.919096 5.979713 7 7 0 2.727759 12.578487 4.577377 8 7 0 -0.485002 7.382059 6.489159 9 7 0 3.758850 4.215550 11.981483 10 6 0 3.039444 11.775697 5.626279 11 6 0 1.508610 12.177245 4.271046 12 6 0 -0.112514 10.433357 5.107231 13 6 0 -0.056902 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372093 15 6 0 -1.353002 7.109452 3.452109 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182034 7.279769 8.045879 18 6 0 -0.861746 7.036278 7.768036 19 6 0 2.977923 4.697876 11.268850 20 6 0 0.125392 6.445015 8.681239 21 6 0 -0.112218 6.373138 10.060941 22 6 0 0.817156 5.799511 10.912012 23 6 0 2.015260 5.289619 10.393448 24 6 0 2.268010 5.364673 9.017974 25 6 0 1.329348 5.937618 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305664 1.964307 28 6 0 1.282522 9.740929 0.652591 29 6 0 0.310024 10.521384 0.047564 30 6 0 -0.809291 10.873656 0.794001 31 6 0 -0.914875 10.437468 2.104074 32 1 0 3.984003 11.826397 6.150804 33 1 0 0.881839 12.566875 3.480835 34 1 0 0.929522 8.011450 5.323504 35 1 0 -2.212380 8.964079 4.134459 36 1 0 -2.732089 7.071787 8.952312 37 1 0 -1.024527 6.785504 10.479746 38 1 0 0.627219 5.750519 11.978819 39 1 0 3.196437 4.971473 8.617810 40 1 0 1.520092 5.990605 7.108876 41 1 0 1.954790 8.699936 2.408057 42 1 0 0.430105 10.843363 -0.980665 43 1 0 -1.602561 11.481858 0.373416 44 1 0 -0.937597 11.088656 4.821830 45 1 0 -0.264829 10.108364 6.138163 46 1 0 -0.464711 6.500489 3.634450 47 1 0 -2.240781 6.497988 3.633349 48 1 0 -1.355309 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431364 3.904230 5.598981 2.832828 0.000000 6 N 5.897990 5.201975 6.229329 3.087744 1.348211 7 N 7.617662 5.368585 5.632452 4.462119 2.190074 8 N 2.554128 5.259446 7.415671 2.773445 4.359410 9 N 9.344968 12.690849 13.175347 9.030892 10.150119 10 C 7.183257 5.873630 6.196096 4.046334 2.079170 11 C 6.594930 4.059617 5.214795 3.773700 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809498 5.599078 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527364 4.987028 5.904093 18 C 2.541439 6.340811 8.784342 4.085919 5.319628 19 C 8.185959 11.573506 12.272707 7.996027 9.149153 20 C 3.980823 7.627110 9.487867 4.765581 6.028471 21 C 4.697830 8.716331 10.843325 6.088781 7.024709 22 C 6.071532 9.943523 11.643308 6.976336 7.934520 23 C 6.761467 10.213690 11.229748 6.781301 7.979719 24 C 6.292358 9.306079 9.926467 5.622810 7.116203 25 C 4.977434 7.985133 8.984954 4.484009 6.091857 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658165 28 C 7.585882 4.077848 1.340744 4.028135 4.679485 29 C 7.827604 3.615557 2.348916 4.940199 5.158388 30 C 6.911247 2.342795 3.606130 4.791650 4.725797 31 C 5.591026 1.354064 4.064782 3.681010 3.695387 32 H 7.961156 6.948736 6.857901 4.775336 3.121048 33 H 6.793472 3.460638 4.977410 4.253109 2.136264 34 H 4.123363 4.779632 5.735197 0.975462 3.193157 35 H 2.838204 2.280770 6.221135 3.353831 4.118530 36 H 2.449561 7.230842 10.606882 6.051084 6.828124 37 H 4.422072 8.723778 11.369342 6.589997 7.276450 38 H 6.770049 10.806073 12.691772 7.998587 8.785127 39 H 7.118074 9.748717 9.769027 5.809873 7.443311 40 H 4.919146 7.364782 7.974892 3.631082 5.590377 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127530 43 H 7.349193 2.553719 4.506499 5.761040 5.458659 44 H 4.156937 2.309378 6.129582 3.357636 2.073869 45 H 3.483354 3.833424 6.766256 2.730059 2.039104 46 H 4.209357 4.649948 5.476541 2.608509 5.161662 47 H 3.466507 4.391130 6.573763 3.933047 5.952801 48 H 4.608317 3.474437 4.879195 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401532 0.000000 9 N 9.149607 11.217069 7.629068 0.000000 10 C 1.320578 1.357135 5.698275 9.902625 0.000000 11 C 2.202393 1.319530 5.646976 11.309422 2.083591 12 C 2.426118 3.598539 3.370295 10.045094 3.464986 13 C 3.299056 4.401205 2.971500 10.015628 4.285089 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728482 6.915864 3.170397 10.356444 6.767159 16 C 4.683768 6.410881 1.303407 8.889195 5.954826 17 C 5.986427 8.013301 2.305159 7.757095 7.302853 18 C 5.199792 7.333548 1.377326 6.859996 6.501423 19 C 8.212906 10.341297 6.483990 1.162038 9.051958 20 C 5.586508 7.825182 2.460862 5.391117 6.800048 21 C 6.496902 8.754502 3.730216 4.829993 7.667258 22 C 7.223555 9.472725 4.874597 3.508028 8.282049 23 C 7.153950 9.352108 5.086559 2.591445 8.114435 24 C 6.333353 8.483477 4.247802 3.510766 7.293828 25 C 5.497783 7.681067 2.867047 4.833027 6.595681 26 C 4.046130 4.374289 4.428893 11.355114 4.672016 27 C 4.424977 4.466754 5.189291 11.529595 4.794669 28 C 5.516542 5.054146 6.538649 12.845459 5.653727 29 C 6.208660 5.531394 7.209826 13.931130 6.336016 30 C 5.945529 5.452624 6.688143 13.797031 6.243185 31 C 4.932887 4.895914 5.361837 12.574545 5.461998 32 H 2.099364 2.149293 6.311785 9.590229 1.081614 33 H 3.231099 2.147082 6.148219 12.258991 3.143908 34 H 3.201825 4.964694 1.937980 8.169617 4.325852 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853713 8.903580 3.348550 7.711437 8.154744 37 H 6.862260 9.081644 4.070841 5.633877 8.060647 38 H 8.054088 10.286630 5.833979 3.487585 9.081649 39 H 6.598416 8.626205 4.888258 3.493139 7.434472 40 H 5.089172 7.160107 2.518053 5.648465 6.162290 41 H 4.207383 4.510719 4.934043 10.724497 4.581892 42 H 7.157958 6.259529 8.283497 14.934046 7.164469 43 H 6.741337 6.134130 7.447121 14.706841 7.016204 44 H 3.253881 3.964113 4.089461 10.979837 4.115339 45 H 2.503605 4.182481 2.757610 9.222778 3.736341 46 H 5.620920 6.929865 2.987798 9.629765 6.638848 47 H 6.624317 7.908859 3.466986 10.530738 7.727015 48 H 6.082191 6.931861 4.177761 11.319918 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654102 4.379654 4.269154 3.668531 4.344412 19 C 10.347421 8.967279 8.931531 8.917520 9.256028 20 C 7.363529 5.360690 5.283152 4.931260 5.474571 21 C 8.356892 6.405046 6.528729 6.143630 6.764494 22 C 9.233420 7.485472 7.595819 7.341336 7.878813 23 C 9.229295 7.676558 7.630752 7.540171 7.927116 24 C 8.337935 6.830253 6.598506 6.595054 6.865482 25 C 7.362410 5.630378 5.342177 5.233173 5.556335 26 C 3.298433 2.513575 1.523527 2.534455 2.996351 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719046 3.806486 4.768241 4.659179 29 C 4.692151 5.078043 4.349579 5.121794 5.098810 30 C 4.377425 4.391278 3.848008 4.420006 4.640085 31 C 3.687258 3.108497 2.562035 3.122626 3.617298 32 H 3.127964 4.450961 5.212206 6.617680 7.616833 33 H 1.081244 2.861085 3.568696 4.865852 5.897356 34 H 4.335534 2.645419 1.922151 2.490588 3.086363 35 H 4.918217 2.741258 2.168082 1.093867 2.154942 36 H 8.121791 5.739945 5.873586 4.948500 5.670585 37 H 8.604395 6.557630 6.819659 6.309629 7.042764 38 H 10.074196 8.348346 8.558686 8.273509 8.858485 39 H 8.582906 7.287351 6.940344 7.071508 7.207831 40 H 6.806462 5.139068 4.622441 4.606707 4.783141 41 H 3.970073 3.816285 2.721735 3.860952 3.815910 42 H 5.524752 6.125767 5.433381 6.173121 6.063913 43 H 5.035322 5.072337 4.697070 5.094412 5.353369 44 H 2.733555 1.091619 2.187425 2.819840 4.228801 45 H 3.303254 1.091623 2.176917 2.727264 4.170429 46 H 6.043576 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754901 10.299053 6.765069 27 C 4.871047 7.235786 6.555912 10.538420 7.375722 28 C 6.125460 8.527670 7.908386 11.874836 8.755637 29 C 6.573442 8.982843 8.551298 12.920843 9.549409 30 C 5.867105 8.209153 7.960238 12.736001 9.093681 31 C 4.524968 6.847029 6.606919 11.493038 7.764080 32 H 6.734756 7.891967 7.002996 8.833029 7.088812 33 H 5.726393 7.627611 7.211636 11.268004 8.068060 34 H 2.449423 4.198627 3.183605 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603487 2.937945 37 H 4.826442 2.740042 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030590 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279332 9.776346 6.912610 42 H 7.638203 10.049924 9.628216 13.939477 10.620297 43 H 6.511047 8.766985 8.659815 13.627682 9.867904 44 H 3.387561 5.143028 5.010753 9.886224 6.130936 45 H 2.546514 3.913567 3.528527 8.130976 4.476565 46 H 2.764271 4.797622 4.187032 8.566516 5.081473 47 H 2.690366 4.481635 4.391712 9.422110 5.575192 48 H 3.434141 5.704551 5.400856 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037217 9.080049 9.037084 7.928972 6.716754 27 C 8.706953 9.616771 9.374742 8.153602 7.066755 28 C 10.089815 11.000321 10.734773 9.492230 8.429255 29 C 10.846841 11.857044 11.718212 10.530605 9.386339 30 C 10.325539 11.435315 11.459012 10.365926 9.133224 31 C 8.970773 10.103977 10.188216 9.146913 7.882892 32 H 7.861693 8.307910 8.037750 7.274556 6.769182 33 H 9.091113 10.051060 10.100857 9.189837 8.135199 34 H 5.119825 6.011383 5.855897 4.737731 3.548386 35 H 6.800503 8.070180 8.399377 7.541773 6.166716 36 H 2.929317 4.249265 5.271653 5.283895 4.287890 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056706 8.683339 7.410336 6.424791 42 H 11.924517 12.923855 12.756458 11.548451 10.425889 43 H 11.052976 12.214995 12.322073 11.275179 10.009879 44 H 7.096875 8.254970 8.566861 7.787651 6.550972 45 H 5.418800 6.521237 6.821037 6.100097 4.907624 46 H 6.437410 7.422766 7.300720 6.143303 4.914373 47 H 6.772024 7.925767 8.079169 7.113915 5.803915 48 H 7.827754 8.929296 8.928942 7.816094 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647203 5.636821 6.471285 7.242287 7.251119 33 H 3.123097 3.608470 4.018144 4.037122 3.598053 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758815 4.037041 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338190 9.148768 10.518079 11.161015 10.515369 38 H 10.058902 10.640916 12.026480 12.853661 12.385889 39 H 8.153799 8.194037 9.479214 10.610467 10.587427 40 H 5.895913 6.129893 7.470273 8.476695 8.315520 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320655 3.653168 4.737589 5.443672 5.226039 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663566 3.188118 3.927909 4.238666 3.852745 31 32 33 34 35 31 C 0.000000 32 H 6.504164 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914224 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844006 8.692563 8.555322 5.240097 5.202170 37 H 9.137874 8.320800 9.275950 5.648725 6.813211 38 H 11.038846 9.063666 10.896939 7.035369 8.940037 39 H 9.445038 7.327779 9.457062 5.023228 8.080633 40 H 7.124022 6.406654 7.537730 2.760461 5.623171 41 H 3.368442 5.282103 4.153949 3.166230 4.518356 42 H 3.389593 8.028350 4.804117 6.929047 6.056313 43 H 2.135144 8.044042 4.123779 6.554277 4.566895 44 H 2.794774 5.150979 2.700695 3.634144 2.571259 45 H 4.099359 4.583052 3.797436 2.546996 3.019466 46 H 4.247882 7.381624 6.215934 2.660787 3.061638 47 H 4.429020 8.571899 6.826815 3.898463 2.516649 48 H 3.068104 7.874339 5.718266 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308849 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298463 4.957222 4.301647 0.000000 40 H 4.759018 4.297640 4.956935 2.475004 0.000000 41 H 8.212489 8.814394 10.102523 7.348752 5.443081 42 H 11.085499 12.244313 13.925664 11.587166 9.496210 43 H 9.711952 11.159201 13.134136 11.549265 9.234243 44 H 6.034593 7.108916 9.064592 8.301784 6.104173 45 H 4.819503 5.519772 7.341649 6.672080 4.591749 46 H 5.809220 6.874060 8.448861 6.369911 4.033740 47 H 5.372336 6.959532 8.856127 7.532492 5.145959 48 H 6.701110 8.107867 9.919502 8.081777 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460738 5.966551 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492219 6.400042 6.061607 4.762852 4.396054 47 H 4.894153 6.877866 5.989445 4.917825 4.818018 48 H 3.550423 5.136695 4.551160 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310897 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152861923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000022 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000141 -0.000001047 -0.000000727 2 9 0.000000107 -0.000000201 -0.000000204 3 9 0.000001037 0.000001334 0.000000456 4 8 0.000000247 0.000000297 0.000000079 5 7 -0.000000606 0.000000084 0.000000019 6 7 -0.000000766 0.000000551 0.000001219 7 7 -0.000000741 0.000000385 0.000000976 8 7 0.000000131 -0.000000359 -0.000000364 9 7 -0.000000231 -0.000000175 0.000000037 10 6 -0.000000729 0.000000782 0.000000821 11 6 -0.000000767 0.000000860 0.000001323 12 6 -0.000000403 -0.000000306 0.000000069 13 6 -0.000000012 0.000000317 -0.000000084 14 6 0.000000304 -0.000000240 -0.000000428 15 6 0.000000753 -0.000000097 -0.000000580 16 6 0.000000084 -0.000000430 -0.000000539 17 6 -0.000000235 -0.000000959 -0.000000768 18 6 -0.000000196 -0.000000749 -0.000000287 19 6 -0.000000229 -0.000000317 -0.000000040 20 6 -0.000000146 -0.000000557 -0.000000307 21 6 -0.000000411 -0.000000822 -0.000000516 22 6 -0.000000422 -0.000000730 -0.000000327 23 6 -0.000000270 -0.000000319 -0.000000116 24 6 0.000000071 -0.000000089 -0.000000163 25 6 0.000000066 -0.000000176 -0.000000188 26 6 0.000000299 0.000000355 0.000000041 27 6 0.000000456 0.000000781 0.000000341 28 6 0.000000531 0.000001013 0.000000551 29 6 0.000000660 0.000000843 0.000000232 30 6 0.000000339 0.000000446 0.000000198 31 6 0.000000139 0.000000217 0.000000205 32 1 -0.000001005 0.000000753 0.000001225 33 1 -0.000000571 0.000000433 0.000000807 34 1 0.000000150 0.000000124 0.000000143 35 1 0.000000174 -0.000000441 -0.000000429 36 1 -0.000000295 -0.000001304 -0.000000890 37 1 -0.000000564 -0.000001120 -0.000000551 38 1 -0.000000623 -0.000000943 -0.000000379 39 1 0.000000251 0.000000185 0.000000027 40 1 0.000000281 0.000000025 -0.000000192 41 1 0.000000584 0.000000886 0.000000327 42 1 0.000000736 0.000001044 0.000000362 43 1 0.000000291 0.000000334 0.000000060 44 1 -0.000000447 -0.000000213 0.000000151 45 1 -0.000000515 -0.000000228 0.000000217 46 1 0.000000885 0.000000073 -0.000000481 47 1 0.000000852 -0.000000362 -0.000000838 48 1 0.000000897 0.000000062 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000054 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= 7.50D-11 DEPred=-1.45D-11 R=-5.17D+00 Trust test=-5.17D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.14213600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 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2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.034272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973207 6.686265 2 9 0 -2.017048 10.803556 2.800267 3 9 0 2.367689 9.393051 -0.053799 4 8 0 1.083267 8.432203 4.456984 5 7 0 1.115167 11.191256 5.098503 6 7 0 2.098570 10.919097 5.979708 7 7 0 2.727750 12.578493 4.577372 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758845 4.215549 11.981488 10 6 0 3.039443 11.775699 5.626269 11 6 0 1.508597 12.177255 4.271052 12 6 0 -0.112514 10.433352 5.107234 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335512 4.372090 15 6 0 -1.352995 7.109447 3.452106 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861745 7.036276 7.768035 19 6 0 2.977918 4.697874 11.268854 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112211 6.373156 10.060944 22 6 0 0.817162 5.799529 10.912016 23 6 0 2.015257 5.289617 10.393450 24 6 0 2.268000 5.364652 9.017974 25 6 0 1.329340 5.937598 8.174889 26 6 0 0.057231 9.651102 2.724518 27 6 0 1.174576 9.305668 1.964307 28 6 0 1.282523 9.740936 0.652592 29 6 0 0.310025 10.521392 0.047566 30 6 0 -0.809290 10.873661 0.794004 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984007 11.826396 6.150786 33 1 0 0.881818 12.566888 3.480848 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964072 4.134455 36 1 0 -2.732088 7.071788 8.952310 37 1 0 -1.024512 6.785538 10.479749 38 1 0 0.627231 5.750552 11.978824 39 1 0 3.196420 4.971437 8.617810 40 1 0 1.520077 5.990570 7.108873 41 1 0 1.954794 8.699941 2.408056 42 1 0 0.430106 10.843373 -0.980662 43 1 0 -1.602562 11.481862 0.373421 44 1 0 -0.937600 11.088648 4.821836 45 1 0 -0.264825 10.108357 6.138165 46 1 0 -0.464704 6.500485 3.634451 47 1 0 -2.240775 6.497982 3.633344 48 1 0 -1.355299 7.415906 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787497 0.000000 5 N 5.431361 3.904225 5.598979 2.832832 0.000000 6 N 5.897992 5.201971 6.229321 3.087745 1.348211 7 N 7.617659 5.368576 5.632444 4.462122 2.190074 8 N 2.554129 5.259445 7.415674 2.773447 4.359412 9 N 9.344968 12.690848 13.175355 9.030895 10.150124 10 C 7.183259 5.873623 6.196082 4.046334 2.079170 11 C 6.594924 4.059610 5.214802 3.773710 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841394 15 C 3.714106 3.809502 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784345 4.085921 5.319628 19 C 8.185959 11.573505 12.272715 7.996030 9.149158 20 C 3.980823 7.627108 9.487872 4.765583 6.028472 21 C 4.697831 8.716323 10.843324 6.088777 7.024696 22 C 6.071533 9.943516 11.643308 6.976333 7.934511 23 C 6.761467 10.213689 11.229754 6.781304 7.979722 24 C 6.292358 9.306084 9.926479 5.622819 7.116220 25 C 4.977433 7.985138 8.984966 4.484019 6.091875 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642862 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940200 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961159 6.948729 6.857880 4.775333 3.121048 33 H 6.793462 3.460630 4.977428 4.253121 2.136264 34 H 4.123364 4.779632 5.735199 0.975462 3.193159 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606884 6.051084 6.828120 37 H 4.422073 8.723763 11.369335 6.589988 7.276427 38 H 6.770049 10.806062 12.691769 7.998581 8.785110 39 H 7.118073 9.748727 9.769046 5.809888 7.443338 40 H 4.919144 7.364793 7.974910 3.631101 5.590409 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127526 43 H 7.349190 2.553719 4.506500 5.761040 5.458654 44 H 4.156927 2.309378 6.129584 3.357636 2.073868 45 H 3.483352 3.833426 6.766255 2.730057 2.039104 46 H 4.209358 4.649953 5.476547 2.608507 5.161664 47 H 3.466511 4.391132 6.573764 3.933045 5.952802 48 H 4.608319 3.474443 4.879195 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401536 0.000000 9 N 9.149615 11.217082 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902638 0.000000 11 C 2.202392 1.319529 5.646979 11.309430 2.083590 12 C 2.426119 3.598539 3.370293 10.045092 3.464986 13 C 3.299055 4.401203 2.971501 10.015629 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915863 3.170396 10.356443 6.767156 16 C 4.683771 6.410881 1.303407 8.889195 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302856 18 C 5.199796 7.333551 1.377326 6.859996 6.501428 19 C 8.212914 10.341309 6.483990 1.162038 9.051971 20 C 5.586514 7.825188 2.460863 5.391117 6.800056 21 C 6.496893 8.754492 3.730215 4.829993 7.667251 22 C 7.223549 9.472719 4.874596 3.508029 8.282045 23 C 7.153958 9.352118 5.086559 2.591445 8.114446 24 C 6.333374 8.483502 4.247804 3.510765 7.293855 25 C 5.497806 7.681091 2.867049 4.833027 6.595706 26 C 4.046126 4.374284 4.428894 11.355117 4.672008 27 C 4.424970 4.466748 5.189293 11.529600 4.794658 28 C 5.516534 5.054137 6.538652 12.845465 5.653714 29 C 6.208652 5.531383 7.209827 13.931134 6.336002 30 C 5.945523 5.452612 6.688143 13.797033 6.243173 31 C 4.932882 4.895905 5.361837 12.574546 5.461989 32 H 2.099364 2.149293 6.311790 9.590245 1.081614 33 H 3.231099 2.147082 6.148221 12.258998 3.143907 34 H 3.201827 4.964697 1.937982 8.169619 4.325854 35 H 5.080487 6.137188 3.321331 10.944401 6.141040 36 H 6.853715 8.903579 3.348550 7.711436 8.154747 37 H 6.862239 9.081621 4.070838 5.633878 8.060627 38 H 8.054073 10.286615 5.833977 3.487586 9.081637 39 H 6.598448 8.626244 4.888261 3.493139 7.434511 40 H 5.089209 7.160146 2.518057 5.648466 6.162330 41 H 4.207377 4.510716 4.934046 10.724504 4.581883 42 H 7.157950 6.259517 8.283499 14.934052 7.164454 43 H 6.741330 6.134118 7.447121 14.706843 7.016192 44 H 3.253882 3.964113 4.089456 10.979833 4.115340 45 H 2.503606 4.182482 2.757607 9.222772 3.736342 46 H 5.620920 6.929866 2.987797 9.629763 6.638846 47 H 6.624318 7.908858 3.466987 10.530738 7.727014 48 H 6.082189 6.931857 4.177760 11.319917 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370264 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201071 4.781592 4.814263 3.912139 4.671087 18 C 6.654102 4.379650 4.269153 3.668531 4.344413 19 C 10.347429 8.967277 8.931533 8.917521 9.256028 20 C 7.363532 5.360686 5.283152 4.931260 5.474571 21 C 8.356879 6.405032 6.528723 6.143628 6.764496 22 C 9.233411 7.485460 7.595814 7.341335 7.878815 23 C 9.229302 7.676555 7.630753 7.540171 7.927116 24 C 8.337956 6.830260 6.598513 6.595056 6.865479 25 C 7.362431 5.630387 5.342185 5.233175 5.556332 26 C 3.298436 2.513575 1.523527 2.534455 2.996353 27 C 3.698467 3.578584 2.531648 3.620543 3.664089 28 C 4.368067 4.719046 3.806486 4.768241 4.659181 29 C 4.692152 5.078043 4.349579 5.121794 5.098813 30 C 4.377422 4.391278 3.848008 4.420006 4.640089 31 C 3.687255 3.108497 2.562035 3.122626 3.617301 32 H 3.127963 4.450961 5.212201 6.617679 7.616828 33 H 1.081243 2.861085 3.568702 4.865854 5.897362 34 H 4.335542 2.645418 1.922152 2.490588 3.086361 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121784 5.739938 5.873584 4.948500 5.670587 37 H 8.604369 6.557607 6.819648 6.309625 7.042768 38 H 10.074178 8.348329 8.558678 8.273506 8.858488 39 H 8.582940 7.287366 6.940356 7.071511 7.207826 40 H 6.806499 5.139088 4.622456 4.606711 4.783134 41 H 3.970083 3.816286 2.721735 3.860953 3.815911 42 H 5.524752 6.125767 5.433381 6.173122 6.063917 43 H 5.035316 5.072337 4.697070 5.094413 5.353373 44 H 2.733552 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727266 4.170430 46 H 6.043583 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710517 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451499 2.423130 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539503 4.941199 3.761912 2.452558 2.423086 25 C 4.156202 3.761357 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754902 10.299056 6.765070 27 C 4.871047 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527671 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920848 9.549411 30 C 5.867105 8.209151 7.960238 12.736004 9.093681 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734759 7.891973 7.003004 8.833045 7.088822 33 H 5.726391 7.627602 7.211634 11.268011 8.068061 34 H 2.449424 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603485 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674064 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776353 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766982 8.659813 13.627684 9.867903 44 H 3.387556 5.143017 5.010745 9.886219 6.130929 45 H 2.546514 3.913561 3.528522 8.130970 4.476559 46 H 2.764271 4.797623 4.187032 8.566515 5.081473 47 H 2.690368 4.481639 4.391714 9.422110 5.575194 48 H 3.434142 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928981 6.716763 27 C 8.706950 9.616770 9.374746 8.153613 7.066766 28 C 10.089812 11.000319 10.734778 9.492241 8.429266 29 C 10.846837 11.857042 11.718216 10.530614 9.386348 30 C 10.325533 11.435311 11.459013 10.365934 9.133231 31 C 8.970766 10.103972 10.188217 9.146920 7.882899 32 H 7.861690 8.307909 8.037764 7.274585 6.769209 33 H 9.091098 10.051049 10.100863 9.189857 8.135219 34 H 5.119821 6.011381 5.855899 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683345 7.410349 6.424803 42 H 11.924513 12.923852 12.756463 11.548461 10.425898 43 H 11.052969 12.214989 12.322074 11.275186 10.009886 44 H 7.096858 8.254954 8.566856 7.787656 6.550977 45 H 5.418783 6.521223 6.821032 6.100101 4.907630 46 H 6.437412 7.422767 7.300718 6.143298 4.914368 47 H 6.772031 7.925773 8.079170 7.113911 5.803910 48 H 7.827755 8.929297 8.928941 7.816091 6.534919 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647192 5.636806 6.471266 7.242269 7.251104 33 H 3.123106 3.608485 4.018159 4.037131 3.598056 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148759 10.518070 11.161005 10.515357 38 H 10.058895 10.640911 12.026475 12.853655 12.385881 39 H 8.153812 8.194054 9.479231 10.610483 10.587441 40 H 5.895929 6.129911 7.470291 8.476710 8.315534 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912013 4.967092 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653173 4.737595 5.443679 5.226045 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238670 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504153 0.000000 33 H 3.107737 4.159383 0.000000 34 H 4.433068 4.956621 4.914233 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844003 8.692570 8.555311 5.240098 5.202169 37 H 9.137861 8.320783 9.275921 5.648716 6.813206 38 H 11.038837 9.063656 10.896919 7.035364 8.940034 39 H 9.445050 7.327822 9.457095 5.023240 8.080637 40 H 7.124036 6.406695 7.537765 2.760479 5.623174 41 H 3.368442 5.282088 4.153967 3.166232 4.518356 42 H 3.389593 8.028330 4.804126 6.929048 6.056312 43 H 2.135144 8.044028 4.123776 6.554277 4.566895 44 H 2.794775 5.150980 2.700690 3.634142 2.571259 45 H 4.099360 4.583055 3.797434 2.546994 3.019471 46 H 4.247887 7.381619 6.215945 2.660785 3.061638 47 H 4.429021 8.571896 6.826819 3.898463 2.516648 48 H 3.068108 7.874329 5.718274 3.755436 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301648 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814388 10.102521 7.348770 5.443101 42 H 11.085498 12.244303 13.925658 11.587182 9.496226 43 H 9.711948 11.159188 13.134126 11.549278 9.234256 44 H 6.034581 7.108888 9.064571 8.301796 6.104188 45 H 4.819497 5.519746 7.341629 6.672091 4.591766 46 H 5.809221 6.874063 8.448863 6.369905 4.033730 47 H 5.372340 6.959543 8.856136 7.532484 5.145947 48 H 6.701113 8.107869 9.919504 8.081773 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492223 6.400049 6.061613 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917824 4.818019 48 H 3.550420 5.136698 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152041259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3602 3436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2941 2742. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000053 -0.000000993 -0.000000735 2 9 -0.000000080 -0.000000155 -0.000000077 3 9 0.000000854 0.000001380 0.000000591 4 8 0.000000275 0.000000375 0.000000143 5 7 -0.000000852 0.000000639 0.000001100 6 7 -0.000000464 0.000000008 0.000000296 7 7 -0.000000990 0.000001091 0.000001542 8 7 0.000000095 -0.000000359 -0.000000409 9 7 -0.000000300 -0.000000185 -0.000000006 10 6 -0.000000828 0.000000633 0.000001129 11 6 -0.000000376 -0.000000121 0.000000152 12 6 -0.000000457 0.000000118 0.000000317 13 6 0.000000171 0.000000043 0.000000081 14 6 0.000000245 -0.000000251 -0.000000339 15 6 0.000000757 -0.000000083 -0.000000554 16 6 0.000000036 -0.000000537 -0.000000427 17 6 -0.000000272 -0.000001047 -0.000000709 18 6 -0.000000105 -0.000000598 -0.000000524 19 6 -0.000000265 -0.000000192 -0.000000108 20 6 -0.000000120 -0.000000564 -0.000000400 21 6 -0.000000403 -0.000000845 -0.000000347 22 6 -0.000000387 -0.000000778 -0.000000347 23 6 -0.000000174 -0.000000396 -0.000000167 24 6 0.000000059 -0.000000090 -0.000000007 25 6 0.000000116 -0.000000187 -0.000000227 26 6 0.000000256 0.000000358 0.000000174 27 6 0.000000555 0.000000741 0.000000268 28 6 0.000000719 0.000001000 0.000000299 29 6 0.000000587 0.000000832 0.000000352 30 6 0.000000398 0.000000444 0.000000109 31 6 0.000000230 0.000000251 -0.000000021 32 1 -0.000000951 0.000000812 0.000001296 33 1 -0.000000633 0.000000450 0.000000683 34 1 0.000000154 0.000000177 0.000000008 35 1 0.000000146 -0.000000394 -0.000000464 36 1 -0.000000378 -0.000001308 -0.000000839 37 1 -0.000000609 -0.000001129 -0.000000552 38 1 -0.000000650 -0.000000956 -0.000000393 39 1 0.000000215 0.000000228 0.000000021 40 1 0.000000294 0.000000042 -0.000000154 41 1 0.000000582 0.000000871 0.000000377 42 1 0.000000738 0.000001031 0.000000403 43 1 0.000000315 0.000000314 0.000000079 44 1 -0.000000554 -0.000000201 0.000000145 45 1 -0.000000539 -0.000000293 0.000000092 46 1 0.000000871 0.000000097 -0.000000478 47 1 0.000000882 -0.000000341 -0.000000840 48 1 0.000000891 0.000000069 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001542 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000057 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= -1.59D-11 DEPred=-1.03D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.58987560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 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-0.00508 D11 -3.13853 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58240 0.00000 0.00000 -0.00000 -0.00000 -1.58240 D15 2.55480 0.00000 0.00000 -0.00000 -0.00000 2.55480 D16 0.51289 0.00000 0.00000 -0.00000 -0.00000 0.51289 D17 1.51314 -0.00000 0.00000 -0.00001 -0.00001 1.51314 D18 -0.63284 -0.00000 0.00000 -0.00001 -0.00001 -0.63285 D19 -2.67475 -0.00000 0.00000 -0.00001 -0.00001 -2.67476 D20 -0.00105 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D21 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13306 D22 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D23 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13583 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 -0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 -0.00000 0.00000 -0.00000 -0.00000 0.90269 D31 3.02132 0.00000 0.00000 -0.00000 -0.00000 3.02132 D32 -1.14871 -0.00000 0.00000 -0.00000 -0.00000 -1.14871 D33 3.03513 -0.00000 0.00000 -0.00000 -0.00000 3.03513 D34 -1.12943 0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 -0.00000 0.00000 -0.00000 -0.00000 0.98372 D36 -1.15919 -0.00000 0.00000 -0.00000 -0.00000 -1.15919 D37 0.95944 0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 0.00000 0.00000 -0.00000 -0.00000 3.07259 D39 -1.04400 0.00000 0.00000 -0.00000 -0.00000 -1.04401 D40 1.08436 -0.00000 0.00000 -0.00000 -0.00000 1.08436 D41 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D42 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D43 -1.03006 -0.00000 0.00000 -0.00000 -0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 -0.00000 -0.00000 1.03396 D45 1.01931 -0.00000 0.00000 -0.00000 -0.00000 1.01931 D46 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D47 -1.07149 0.00000 0.00000 -0.00000 -0.00000 -1.07149 D48 -0.01833 0.00000 0.00000 0.00000 0.00000 -0.01833 D49 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D50 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 D51 -1.05946 -0.00000 0.00000 0.00000 0.00000 -1.05946 D52 -2.11596 0.00000 0.00000 -0.00000 -0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 -0.00000 -0.00000 1.04395 D54 1.00321 0.00000 0.00000 -0.00000 -0.00000 1.00320 D55 3.09939 0.00000 0.00000 -0.00000 -0.00000 3.09938 D56 -1.09080 0.00000 0.00000 -0.00000 -0.00000 -1.09080 D57 -1.13480 -0.00000 0.00000 -0.00000 -0.00000 -1.13480 D58 0.96138 -0.00000 0.00000 -0.00000 -0.00000 0.96138 D59 3.05438 -0.00000 0.00000 -0.00000 -0.00000 3.05438 D60 3.08244 -0.00000 0.00000 -0.00000 -0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 -0.00000 -0.00000 -1.10456 D62 0.98844 -0.00000 0.00000 -0.00000 -0.00000 0.98844 D63 2.35965 0.00000 0.00000 0.00000 0.00000 2.35966 D64 -0.80823 0.00000 0.00000 0.00000 0.00000 -0.80822 D65 -1.77584 0.00000 0.00000 0.00000 0.00000 -1.77583 D66 1.33947 -0.00000 0.00000 0.00000 0.00000 1.33947 D67 0.29888 0.00000 0.00000 0.00000 0.00000 0.29888 D68 -2.86900 0.00000 0.00000 0.00000 0.00000 -2.86900 D69 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D70 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D71 3.10265 -0.00000 0.00000 0.00000 0.00000 3.10266 D72 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D73 2.87360 0.00000 0.00000 0.00001 0.00001 2.87361 D74 -0.27037 0.00000 0.00000 0.00001 0.00001 -0.27036 D75 -0.28527 0.00000 0.00000 0.00001 0.00001 -0.28526 D76 2.85394 0.00000 0.00000 0.00001 0.00001 2.85396 D77 3.12792 -0.00000 0.00000 0.00000 0.00000 3.12792 D78 -0.03349 0.00000 0.00000 0.00000 0.00000 -0.03349 D79 -0.01132 -0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11046 0.00000 0.00000 0.00000 0.00000 3.11046 D81 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D82 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00826 -0.00000 0.00000 -0.00000 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-3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 -0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.479822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367686 9.393043 -0.053799 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115171 11.191254 5.098502 6 7 0 2.098571 10.919094 5.979709 7 7 0 2.727757 12.578489 4.577376 8 7 0 -0.485002 7.382058 6.489159 9 7 0 3.758849 4.215551 11.981485 10 6 0 3.039444 11.775698 5.626276 11 6 0 1.508609 12.177245 4.271044 12 6 0 -0.112514 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.353001 7.109451 3.452108 16 6 0 -1.469537 7.890084 5.802523 17 6 0 -2.182035 7.279767 8.045878 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977922 4.697877 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112217 6.373141 10.060942 22 6 0 0.817157 5.799515 10.912013 23 6 0 2.015260 5.289620 10.393449 24 6 0 2.268008 5.364670 9.017975 25 6 0 1.329346 5.937614 8.174890 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964307 28 6 0 1.282522 9.740931 0.652592 29 6 0 0.310024 10.521387 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826397 6.150799 33 1 0 0.881835 12.566875 3.480835 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134458 36 1 0 -2.732090 7.071785 8.952310 37 1 0 -1.024525 6.785510 10.479747 38 1 0 0.627221 5.750526 11.978820 39 1 0 3.196434 4.971467 8.617811 40 1 0 1.520089 5.990598 7.108876 41 1 0 1.954791 8.699937 2.408057 42 1 0 0.430104 10.843367 -0.980664 43 1 0 -1.602562 11.481860 0.373419 44 1 0 -0.937598 11.088654 4.821833 45 1 0 -0.264827 10.108361 6.138164 46 1 0 -0.464709 6.500489 3.634450 47 1 0 -2.240780 6.497987 3.633348 48 1 0 -1.355307 7.415911 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431364 3.904228 5.598979 2.832829 0.000000 6 N 5.897993 5.201973 6.229324 3.087742 1.348211 7 N 7.617662 5.368582 5.632451 4.462121 2.190074 8 N 2.554128 5.259445 7.415672 2.773446 4.359410 9 N 9.344968 12.690847 13.175349 9.030892 10.150119 10 C 7.183260 5.873628 6.196092 4.046334 2.079170 11 C 6.594930 4.059614 5.214793 3.773700 1.345978 12 C 4.082273 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841393 15 C 3.714104 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987029 5.904094 18 C 2.541438 6.340809 8.784343 4.085920 5.319629 19 C 8.185959 11.573505 12.272710 7.996028 9.149153 20 C 3.980823 7.627109 9.487869 4.765582 6.028471 21 C 4.697831 8.716329 10.843326 6.088781 7.024707 22 C 6.071533 9.943521 11.643308 6.976336 7.934518 23 C 6.761467 10.213689 11.229750 6.781302 7.979719 24 C 6.292358 9.306079 9.926470 5.622812 7.116206 25 C 4.977434 7.985133 8.984957 4.484011 6.091861 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340745 4.028135 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791649 4.725795 31 C 5.591025 1.354064 4.064782 3.681009 3.695384 32 H 7.961159 6.948734 6.857896 4.775336 3.121048 33 H 6.793471 3.460634 4.977409 4.253110 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230841 10.606883 6.051085 6.828124 37 H 4.422072 8.723774 11.369341 6.589996 7.276446 38 H 6.770049 10.806070 12.691772 7.998586 8.785123 39 H 7.118074 9.748718 9.769032 5.809876 7.443315 40 H 4.919145 7.364783 7.974896 3.631086 5.590383 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458657 44 H 4.156935 2.309378 6.129582 3.357636 2.073869 45 H 3.483355 3.833424 6.766255 2.730058 2.039105 46 H 4.209357 4.649949 5.476542 2.608508 5.161662 47 H 3.466507 4.391130 6.573763 3.933046 5.952801 48 H 4.608317 3.474438 4.879195 3.346273 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401533 0.000000 9 N 9.149608 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902628 0.000000 11 C 2.202392 1.319530 5.646976 11.309422 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285088 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915864 3.170397 10.356444 6.767158 16 C 4.683769 6.410881 1.303407 8.889195 5.954827 17 C 5.986430 8.013302 2.305159 7.757095 7.302856 18 C 5.199794 7.333550 1.377326 6.859996 6.501425 19 C 8.212907 10.341300 6.483990 1.162038 9.051961 20 C 5.586510 7.825185 2.460863 5.391117 6.800051 21 C 6.496902 8.754501 3.730216 4.829993 7.667258 22 C 7.223555 9.472725 4.874597 3.508028 8.282049 23 C 7.153952 9.352111 5.086559 2.591445 8.114438 24 C 6.333356 8.483482 4.247802 3.510765 7.293834 25 C 5.497787 7.681072 2.867048 4.833027 6.595687 26 C 4.046127 4.374288 4.428893 11.355114 4.672014 27 C 4.424972 4.466753 5.189292 11.529596 4.794666 28 C 5.516537 5.054144 6.538650 12.845460 5.653723 29 C 6.208655 5.531391 7.209826 13.931131 6.336012 30 C 5.945526 5.452621 6.688142 13.797031 6.243181 31 C 4.932885 4.895911 5.361836 12.574545 5.461995 32 H 2.099364 2.149293 6.311787 9.590233 1.081614 33 H 3.231099 2.147082 6.148219 12.258991 3.143908 34 H 3.201824 4.964695 1.937981 8.169617 4.325853 35 H 5.080485 6.137189 3.321331 10.944400 6.141040 36 H 6.853717 8.903582 3.348550 7.711437 8.154748 37 H 6.862258 9.081641 4.070840 5.633877 8.060645 38 H 8.054086 10.286627 5.833979 3.487585 9.081648 39 H 6.598421 8.626213 4.888259 3.493139 7.434479 40 H 5.089178 7.160116 2.518054 5.648465 6.162298 41 H 4.207378 4.510719 4.934044 10.724499 4.581889 42 H 7.157954 6.259526 8.283498 14.934047 7.164464 43 H 6.741333 6.134127 7.447120 14.706841 7.016200 44 H 3.253882 3.964113 4.089459 10.979835 4.115340 45 H 2.503606 4.182481 2.757609 9.222775 3.736341 46 H 5.620918 6.929866 2.987799 9.629765 6.638847 47 H 6.624316 7.908859 3.466986 10.530738 7.727015 48 H 6.082189 6.931861 4.177761 11.319918 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877244 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965328 2.519973 1.503001 2.479399 17 C 7.201077 4.781597 4.814265 3.912139 4.671085 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347422 8.967277 8.931531 8.917520 9.256029 20 C 7.363530 5.360689 5.283152 4.931260 5.474571 21 C 8.356890 6.405043 6.528728 6.143630 6.764494 22 C 9.233418 7.485469 7.595818 7.341336 7.878814 23 C 9.229296 7.676556 7.630752 7.540171 7.927117 24 C 8.337938 6.830253 6.598507 6.595054 6.865482 25 C 7.362413 5.630379 5.342178 5.233174 5.556335 26 C 3.298431 2.513575 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620543 3.664088 28 C 4.368059 4.719046 3.806485 4.768241 4.659180 29 C 4.692148 5.078043 4.349579 5.121793 5.098810 30 C 4.377421 4.391277 3.848008 4.420006 4.640086 31 C 3.687254 3.108496 2.562035 3.122625 3.617298 32 H 3.127964 4.450961 5.212205 6.617681 7.616832 33 H 1.081244 2.861085 3.568695 4.865850 5.897355 34 H 4.335535 2.645419 1.922151 2.490588 3.086363 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121791 5.739944 5.873586 4.948500 5.670585 37 H 8.604391 6.557625 6.819657 6.309629 7.042765 38 H 10.074193 8.348342 8.558684 8.273508 8.858486 39 H 8.582911 7.287353 6.940346 7.071509 7.207830 40 H 6.806468 5.139071 4.622444 4.606708 4.783140 41 H 3.970072 3.816285 2.721735 3.860952 3.815911 42 H 5.524748 6.125767 5.433380 6.173121 6.063914 43 H 5.035318 5.072336 4.697070 5.094412 5.353370 44 H 2.733555 1.091619 2.187424 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170429 46 H 6.043575 4.214329 2.777253 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861841 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908387 11.874837 8.755638 29 C 6.573442 8.982843 8.551299 12.920844 9.549410 30 C 5.867105 8.209152 7.960238 12.736001 9.093680 31 C 4.524968 6.847028 6.606919 11.493037 7.764079 32 H 6.734758 7.891971 7.003000 8.833033 7.088816 33 H 5.726392 7.627610 7.211635 11.268004 8.068060 34 H 2.449424 4.198629 3.183607 7.107944 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826442 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880756 4.631888 2.674063 3.406856 40 H 3.775243 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939478 10.620298 43 H 6.511047 8.766984 8.659814 13.627682 9.867903 44 H 3.387560 5.143025 5.010751 9.886221 6.130934 45 H 2.546515 3.913567 3.528526 8.130973 4.476563 46 H 2.764271 4.797622 4.187033 8.566517 5.081474 47 H 2.690366 4.481635 4.391712 9.422110 5.575193 48 H 3.434141 5.704551 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037216 9.080048 9.037084 7.928974 6.716756 27 C 8.706953 9.616771 9.374743 8.153605 7.066758 28 C 10.089815 11.000321 10.734774 9.492233 8.429257 29 C 10.846840 11.857044 11.718213 10.530607 9.386341 30 C 10.325538 11.435314 11.459012 10.365927 9.133225 31 C 8.970771 10.103975 10.188216 9.146914 7.882893 32 H 7.861695 8.307911 8.037754 7.274563 6.769188 33 H 9.091110 10.051058 10.100858 9.189840 8.135202 34 H 5.119824 6.011383 5.855897 4.737732 3.548388 35 H 6.800503 8.070179 8.399377 7.541773 6.166716 36 H 2.929318 4.249266 5.271653 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261547 9.056707 8.683341 7.410339 6.424794 42 H 11.924516 12.923854 12.756459 11.548453 10.425891 43 H 11.052974 12.214993 12.322073 11.275180 10.009880 44 H 7.096871 8.254965 8.566859 7.787651 6.550972 45 H 5.418795 6.521233 6.821035 6.100096 4.907624 46 H 6.437411 7.422767 7.300720 6.143303 4.914373 47 H 6.772025 7.925768 8.079170 7.113914 5.803914 48 H 7.827755 8.929297 8.928942 7.816094 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647201 5.636817 6.471280 7.242282 7.251115 33 H 3.123096 3.608469 4.018142 4.037120 3.598050 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338187 9.148767 10.518077 11.161013 10.515366 38 H 10.058900 10.640916 12.026479 12.853660 12.385887 39 H 8.153801 8.194041 9.479218 10.610470 10.587430 40 H 5.895916 6.129897 7.470277 8.476698 8.315522 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487458 5.711462 6.131594 5.426065 46 H 3.320656 3.653169 4.737590 5.443673 5.226040 47 H 4.006114 4.725822 5.640501 5.962565 5.409024 48 H 2.663566 3.188118 3.927909 4.238667 3.852746 31 32 33 34 35 31 C 0.000000 32 H 6.504161 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433068 4.956622 4.914225 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844005 8.692567 8.555321 5.240098 5.202170 37 H 9.137871 8.320799 9.275945 5.648724 6.813210 38 H 11.038844 9.063665 10.896935 7.035368 8.940036 39 H 9.445040 7.327788 9.457067 5.023230 8.080634 40 H 7.124025 6.406664 7.537736 2.760464 5.623171 41 H 3.368442 5.282100 4.153949 3.166231 4.518356 42 H 3.389593 8.028345 4.804114 6.929047 6.056312 43 H 2.135144 8.044038 4.123775 6.554277 4.566894 44 H 2.794774 5.150979 2.700694 3.634144 2.571259 45 H 4.099359 4.583052 3.797436 2.546995 3.019467 46 H 4.247883 7.381624 6.215933 2.660787 3.061638 47 H 4.429020 8.571899 6.826814 3.898463 2.516649 48 H 3.068105 7.874337 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308852 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298462 4.957222 4.301647 0.000000 40 H 4.759017 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814394 10.102524 7.348756 5.443086 42 H 11.085498 12.244311 13.925663 11.587170 9.496214 43 H 9.711950 11.159198 13.134133 11.549267 9.234245 44 H 6.034590 7.108909 9.064586 8.301785 6.104175 45 H 4.819503 5.519766 7.341644 6.672080 4.591751 46 H 5.809220 6.874061 8.448862 6.369911 4.033739 47 H 5.372335 6.959534 8.856129 7.532491 5.145956 48 H 6.701110 8.107868 9.919503 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514994 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492219 6.400043 6.061608 4.762852 4.396053 47 H 4.894154 6.877867 5.989445 4.917825 4.818018 48 H 3.550422 5.136696 4.551161 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153635357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000009 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000228 -0.000000995 -0.000000790 2 9 -0.000000084 -0.000000121 -0.000000105 3 9 0.000000893 0.000001374 0.000000563 4 8 0.000000142 0.000000287 0.000000208 5 7 -0.000000003 -0.000000584 0.000000265 6 7 -0.000001132 0.000001019 0.000001079 7 7 -0.000000179 0.000000341 0.000000591 8 7 -0.000000104 -0.000000274 -0.000000433 9 7 -0.000000342 -0.000000095 -0.000000064 10 6 -0.000001046 0.000000482 0.000001048 11 6 -0.000001334 0.000001268 0.000001659 12 6 -0.000000237 -0.000000154 0.000000087 13 6 0.000000045 0.000000075 0.000000035 14 6 0.000000229 -0.000000281 -0.000000355 15 6 0.000000756 -0.000000123 -0.000000570 16 6 0.000000400 -0.000000580 -0.000000325 17 6 -0.000000267 -0.000000990 -0.000000636 18 6 -0.000000039 -0.000000652 -0.000000698 19 6 -0.000000043 -0.000000456 0.000000133 20 6 -0.000000139 -0.000000570 -0.000000330 21 6 -0.000000438 -0.000000825 -0.000000379 22 6 -0.000000448 -0.000000709 -0.000000305 23 6 -0.000000278 -0.000000294 -0.000000207 24 6 0.000000052 -0.000000086 -0.000000173 25 6 0.000000133 -0.000000195 -0.000000283 26 6 0.000000260 0.000000339 0.000000170 27 6 0.000000550 0.000000751 0.000000267 28 6 0.000000649 0.000001021 0.000000340 29 6 0.000000599 0.000000848 0.000000347 30 6 0.000000406 0.000000450 0.000000092 31 6 0.000000272 0.000000196 -0.000000055 32 1 -0.000000941 0.000000778 0.000001202 33 1 -0.000000632 0.000000531 0.000000696 34 1 0.000000160 0.000000208 -0.000000011 35 1 0.000000171 -0.000000446 -0.000000438 36 1 -0.000000356 -0.000001310 -0.000000816 37 1 -0.000000593 -0.000001101 -0.000000550 38 1 -0.000000634 -0.000000935 -0.000000354 39 1 0.000000247 0.000000178 0.000000016 40 1 0.000000262 0.000000016 -0.000000133 41 1 0.000000575 0.000000878 0.000000358 42 1 0.000000732 0.000001034 0.000000398 43 1 0.000000299 0.000000324 0.000000074 44 1 -0.000000457 -0.000000213 0.000000156 45 1 -0.000000496 -0.000000201 0.000000086 46 1 0.000000858 0.000000093 -0.000000486 47 1 0.000000867 -0.000000356 -0.000000855 48 1 0.000000893 0.000000060 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000090 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= -9.09D-13 DEPred=-1.48D-11 R= 6.15D-02 Trust test= 6.15D-02 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.10194525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00002 -0.00002 0.00355 D9 3.10748 -0.00000 0.00000 -0.00001 -0.00001 3.10747 D10 -0.00508 0.00000 0.00000 0.00002 0.00002 -0.00505 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.299228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973207 6.686264 2 9 0 -2.017051 10.803554 2.800264 3 9 0 2.367693 9.393056 -0.053795 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115164 11.191254 5.098507 6 7 0 2.098565 10.919094 5.979712 7 7 0 2.727749 12.578490 4.577378 8 7 0 -0.485001 7.382052 6.489155 9 7 0 3.758848 4.215552 11.981487 10 6 0 3.039440 11.775694 5.626274 11 6 0 1.508593 12.177257 4.271060 12 6 0 -0.112518 10.433351 5.107233 13 6 0 -0.056902 9.194240 4.173444 14 6 0 -1.349253 8.335510 4.372088 15 6 0 -1.352994 7.109445 3.452104 16 6 0 -1.469536 7.890078 5.802519 17 6 0 -2.182032 7.279770 8.045877 18 6 0 -0.861745 7.036276 7.768034 19 6 0 2.977920 4.697876 11.268853 20 6 0 0.125392 6.445014 8.681238 21 6 0 -0.112203 6.373169 10.060944 22 6 0 0.817170 5.799543 10.912016 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.267995 5.364640 9.017971 25 6 0 1.329335 5.937586 8.174885 26 6 0 0.057231 9.651102 2.724518 27 6 0 1.174578 9.305670 1.964308 28 6 0 1.282526 9.740940 0.652594 29 6 0 0.310028 10.521394 0.047567 30 6 0 -0.809289 10.873661 0.794002 31 6 0 -0.914875 10.437468 2.104075 32 1 0 3.984004 11.826388 6.150791 33 1 0 0.881815 12.566894 3.480857 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212380 8.964069 4.134454 36 1 0 -2.732086 7.071790 8.952311 37 1 0 -1.024500 6.785562 10.479750 38 1 0 0.627243 5.750577 11.978826 39 1 0 3.196411 4.971415 8.617805 40 1 0 1.520067 5.990549 7.108868 41 1 0 1.954795 8.699944 2.408058 42 1 0 0.430110 10.843376 -0.980661 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937603 11.088648 4.821834 45 1 0 -0.264831 10.108355 6.138165 46 1 0 -0.464703 6.500484 3.634448 47 1 0 -2.240773 6.497979 3.633341 48 1 0 -1.355298 7.415905 2.403190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709158 5.418592 0.000000 4 O 4.641563 4.240281 4.787496 0.000000 5 N 5.431356 3.904228 5.598979 2.832831 0.000000 6 N 5.897985 5.201974 6.229321 3.087744 1.348210 7 N 7.617654 5.368580 5.632441 4.462120 2.190075 8 N 2.554129 5.259446 7.415673 2.773445 4.359410 9 N 9.344968 12.690848 13.175351 9.030894 10.150119 10 C 7.183252 5.873626 6.196079 4.046330 2.079169 11 C 6.594920 4.059614 5.214806 3.773712 1.345978 12 C 4.082265 3.014366 5.819783 2.420189 1.442809 13 C 4.030443 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001304 5.875588 2.435919 3.841394 15 C 3.714109 3.809502 5.599082 2.948700 5.046148 16 C 1.736434 4.219200 7.160984 2.936181 4.251361 17 C 1.713962 6.321450 9.527365 4.987026 5.904084 18 C 2.541439 6.340808 8.784344 4.085918 5.319623 19 C 8.185959 11.573506 12.272712 7.996029 9.149153 20 C 3.980823 7.627109 9.487870 4.765581 6.028467 21 C 4.697831 8.716320 10.843319 6.088771 7.024682 22 C 6.071533 9.943514 11.643302 6.976328 7.934498 23 C 6.761467 10.213690 11.229752 6.781303 7.979717 24 C 6.292357 9.306088 9.926480 5.622822 7.116224 25 C 4.977433 7.985142 8.984968 4.484022 6.091880 26 C 5.256062 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606129 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695385 32 H 7.961152 6.948732 6.857875 4.775327 3.121048 33 H 6.793460 3.460636 4.977434 4.253125 2.136264 34 H 4.123363 4.779633 5.735198 0.975462 3.193158 35 H 2.838203 2.280772 6.221136 3.353831 4.118531 36 H 2.449562 7.230838 10.606884 6.051082 6.828113 37 H 4.422073 8.723756 11.369326 6.589978 7.276405 38 H 6.770050 10.806057 12.691761 7.998574 8.785092 39 H 7.118073 9.748734 9.769050 5.809894 7.443349 40 H 4.919143 7.364801 7.974916 3.631111 5.590424 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156926 2.309379 6.129582 3.357636 2.073868 45 H 3.483346 3.833426 6.766255 2.730058 2.039104 46 H 4.209361 4.649953 5.476549 2.608507 5.161664 47 H 3.466516 4.391132 6.573767 3.933045 5.952802 48 H 4.608322 3.474442 4.879198 3.346270 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401533 0.000000 9 N 9.149608 11.217073 7.629068 0.000000 10 C 1.320578 1.357134 5.698275 9.902627 0.000000 11 C 2.202392 1.319530 5.646978 11.309425 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464985 13 C 3.299054 4.401203 2.971501 10.015629 4.285084 14 C 4.598566 5.887866 2.477496 10.048368 5.715634 15 C 5.728480 6.915862 3.170396 10.356444 6.767154 16 C 4.683767 6.410879 1.303406 8.889194 5.954824 17 C 5.986420 8.013293 2.305160 7.757095 7.302847 18 C 5.199789 7.333545 1.377326 6.859996 6.501420 19 C 8.212907 10.341300 6.483990 1.162038 9.051961 20 C 5.586506 7.825181 2.460863 5.391117 6.800046 21 C 6.496875 8.754474 3.730214 4.829993 7.667231 22 C 7.223531 9.472702 4.874595 3.508029 8.282025 23 C 7.153950 9.352110 5.086559 2.591445 8.114436 24 C 6.333378 8.483505 4.247805 3.510765 7.293856 25 C 5.497811 7.681095 2.867051 4.833027 6.595709 26 C 4.046126 4.374284 4.428894 11.355115 4.672007 27 C 4.424970 4.466747 5.189292 11.529598 4.794656 28 C 5.516535 5.054136 6.538651 12.845462 5.653712 29 C 6.208653 5.531384 7.209827 13.931132 6.336002 30 C 5.945525 5.452615 6.688144 13.797032 6.243174 31 C 4.932884 4.895907 5.361837 12.574546 5.461990 32 H 2.099364 2.149293 6.311784 9.590231 1.081614 33 H 3.231099 2.147083 6.148222 12.258994 3.143907 34 H 3.201824 4.964694 1.937980 8.169618 4.325849 35 H 5.080486 6.137189 3.321330 10.944401 6.141040 36 H 6.853705 8.903571 3.348550 7.711435 8.154737 37 H 6.862213 9.081596 4.070836 5.633878 8.060599 38 H 8.054050 10.286591 5.833976 3.487586 9.081610 39 H 6.598461 8.626255 4.888262 3.493139 7.434521 40 H 5.089226 7.160161 2.518059 5.648466 6.162344 41 H 4.207376 4.510712 4.934045 10.724501 4.581878 42 H 7.157951 6.259518 8.283499 14.934049 7.164454 43 H 6.741332 6.134122 7.447121 14.706842 7.016195 44 H 3.253881 3.964113 4.089458 10.979833 4.115340 45 H 2.503606 4.182482 2.757608 9.222773 3.736343 46 H 5.620918 6.929864 2.987796 9.629764 6.638842 47 H 6.624316 7.908857 3.466987 10.530739 7.727011 48 H 6.082188 6.931857 4.177760 11.319917 6.979237 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370266 1.552563 0.000000 14 C 4.789208 2.543794 1.564305 0.000000 15 C 5.877252 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965325 2.519972 1.503001 2.479400 17 C 7.201065 4.781588 4.814262 3.912139 4.671089 18 C 6.654098 4.379648 4.269152 3.668531 4.344414 19 C 10.347424 8.967276 8.931532 8.917521 9.256028 20 C 7.363527 5.360685 5.283151 4.931260 5.474572 21 C 8.356864 6.405023 6.528718 6.143627 6.764498 22 C 9.233397 7.485452 7.595810 7.341333 7.878817 23 C 9.229297 7.676554 7.630752 7.540171 7.927116 24 C 8.337961 6.830266 6.598516 6.595057 6.865478 25 C 7.362437 5.630393 5.342189 5.233177 5.556330 26 C 3.298440 2.513576 1.523527 2.534456 2.996353 27 C 3.698471 3.578584 2.531648 3.620544 3.664091 28 C 4.368071 4.719046 3.806486 4.768242 4.659183 29 C 4.692157 5.078043 4.349579 5.121795 5.098814 30 C 4.377428 4.391278 3.848008 4.420008 4.640090 31 C 3.687260 3.108497 2.562035 3.122627 3.617301 32 H 3.127963 4.450961 5.212199 6.617676 7.616824 33 H 1.081244 2.861085 3.568706 4.865858 5.897368 34 H 4.335542 2.645418 1.922152 2.490588 3.086362 35 H 4.918219 2.741260 2.168083 1.093866 2.154942 36 H 8.121777 5.739934 5.873583 4.948500 5.670590 37 H 8.604346 6.557592 6.819639 6.309622 7.042771 38 H 10.074158 8.348317 8.558672 8.273505 8.858491 39 H 8.582953 7.287377 6.940363 7.071514 7.207824 40 H 6.806516 5.139102 4.622465 4.606713 4.783131 41 H 3.970086 3.816285 2.721735 3.860954 3.815913 42 H 5.524757 6.125767 5.433381 6.173123 6.063918 43 H 5.035321 5.072337 4.697070 5.094414 5.353374 44 H 2.733551 1.091619 2.187424 2.819839 4.228802 45 H 3.303251 1.091623 2.176917 2.727266 4.170430 46 H 6.043586 4.214329 2.777254 2.166532 1.092312 47 H 6.835103 4.710518 3.511528 2.171883 1.093110 48 H 5.861850 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697972 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719909 3.027641 2.501792 3.716788 1.401857 22 C 5.975476 4.404661 3.772650 2.451499 2.423131 23 C 6.323197 5.204714 4.268579 1.429409 2.799679 24 C 5.539504 4.941198 3.761912 2.452558 2.423085 25 C 4.156203 3.761356 2.484648 3.718515 1.401197 26 C 3.860869 6.241344 5.754900 10.299055 6.765069 27 C 4.871048 7.235785 6.555913 10.538424 7.375723 28 C 6.125461 8.527670 7.908387 11.874839 8.755639 29 C 6.573443 8.982843 8.551299 12.920846 9.549410 30 C 5.867106 8.209151 7.960238 12.736003 9.093680 31 C 4.524968 6.847026 6.606918 11.493039 7.764079 32 H 6.734754 7.891963 7.002994 8.833032 7.088810 33 H 5.726393 7.627598 7.211631 11.268007 8.068058 34 H 2.449423 4.198626 3.183605 7.107945 3.791402 35 H 2.118423 4.258758 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603485 2.937944 37 H 4.826437 2.740047 2.728141 4.582629 2.161683 38 H 6.864453 5.069374 4.647675 2.671689 3.407079 39 H 6.181867 5.880753 4.631888 2.674063 3.406856 40 H 3.775246 4.030585 2.683481 4.593671 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638204 10.049924 9.628217 13.939480 10.620298 43 H 6.511048 8.766983 8.659814 13.627684 9.867903 44 H 3.387557 5.143015 5.010745 9.886220 6.130929 45 H 2.546512 3.913556 3.528520 8.130971 4.476558 46 H 2.764271 4.797626 4.187032 8.566515 5.081473 47 H 2.690369 4.481643 4.391716 9.422111 5.575196 48 H 3.434142 5.704555 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037207 9.080041 9.037085 7.928983 6.716766 27 C 8.706945 9.616764 9.374745 8.153615 7.066768 28 C 10.089807 11.000314 10.734776 9.492243 8.429268 29 C 10.846832 11.857037 11.718215 10.530617 9.386351 30 C 10.325529 11.435307 11.459013 10.365937 9.133235 31 C 8.970762 10.103968 10.188217 9.146923 7.882903 32 H 7.861667 8.307886 8.037752 7.274585 6.769211 33 H 9.091086 10.051037 10.100859 9.189863 8.135226 34 H 5.119815 6.011376 5.855898 4.737741 3.548399 35 H 6.800499 8.070177 8.399377 7.541776 6.166719 36 H 2.929321 4.249267 5.271650 5.283889 4.287884 37 H 1.085243 2.133269 3.389016 3.872511 3.401765 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261539 9.056701 8.683343 7.410350 6.424805 42 H 11.924508 12.923848 12.756461 11.548463 10.425901 43 H 11.052966 12.214986 12.322074 11.275189 10.009889 44 H 7.096851 8.254949 8.566856 7.787662 6.550984 45 H 5.418774 6.521216 6.821032 6.100109 4.907638 46 H 6.437415 7.422770 7.300719 6.143296 4.914366 47 H 6.772036 7.925777 8.079171 7.113908 5.803907 48 H 7.827757 8.929298 8.928941 7.816090 6.534917 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647191 5.636801 6.471262 7.242268 7.251105 33 H 3.123113 3.608492 4.018166 4.037139 3.598064 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758816 4.037041 4.994121 5.048806 4.095585 36 H 7.295104 8.311704 9.598269 10.022410 9.203769 37 H 8.338170 9.148751 10.518062 11.160997 10.515349 38 H 10.058888 10.640904 12.026468 12.853648 12.385875 39 H 8.153818 8.194059 9.479236 10.610488 10.587446 40 H 5.895937 6.129918 7.470297 8.476717 8.315541 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975647 4.912011 4.967090 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320659 3.653174 4.737597 5.443679 5.226045 47 H 4.006115 4.725825 5.640504 5.962569 5.409027 48 H 2.663568 3.188119 3.927912 4.238671 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504154 0.000000 33 H 3.107745 4.159383 0.000000 34 H 4.433068 4.956614 4.914235 0.000000 35 H 2.824334 7.117138 4.793911 3.491830 0.000000 36 H 7.844003 8.692559 8.555306 5.240095 5.202169 37 H 9.137854 8.320753 9.275901 5.648708 6.813203 38 H 11.038831 9.063626 10.896902 7.035357 8.940032 39 H 9.445056 7.327831 9.457108 5.023247 8.080639 40 H 7.124044 6.406709 7.537782 2.760491 5.623177 41 H 3.368442 5.282082 4.153973 3.166232 4.518357 42 H 3.389593 8.028329 4.804133 6.929048 6.056314 43 H 2.135144 8.044030 4.123784 6.554277 4.566897 44 H 2.794775 5.150980 2.700688 3.634143 2.571261 45 H 4.099360 4.583055 3.797433 2.546995 3.019469 46 H 4.247887 7.381614 6.215950 2.660786 3.061638 47 H 4.429022 8.571892 6.826825 3.898463 2.516648 48 H 3.068108 7.874326 5.718280 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308862 0.000000 38 H 4.710679 2.459000 0.000000 39 H 6.298455 4.957222 4.301648 0.000000 40 H 4.759009 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814379 10.102513 7.348775 5.443109 42 H 11.085498 12.244295 13.925651 11.587187 9.496232 43 H 9.711949 11.159181 13.134121 11.549283 9.234263 44 H 6.034580 7.108876 9.064562 8.301807 6.104202 45 H 4.819491 5.519730 7.341618 6.672104 4.591782 46 H 5.809224 6.874067 8.448866 6.369902 4.033725 47 H 5.372345 6.959550 8.856142 7.532480 5.145940 48 H 6.701115 8.107871 9.919506 8.081771 5.695856 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492224 6.400050 6.061614 4.762853 4.396053 47 H 4.894156 6.877870 5.989448 4.917825 4.818019 48 H 3.550422 5.136700 4.551166 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153037676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 2234. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000044 -0.000001007 -0.000000719 2 9 0.000000074 -0.000000225 -0.000000141 3 9 0.000000935 0.000001353 0.000000524 4 8 0.000000321 0.000000458 0.000000044 5 7 -0.000001335 0.000001442 0.000001135 6 7 -0.000000149 -0.000000594 0.000000143 7 7 -0.000001657 0.000001295 0.000001900 8 7 0.000000298 -0.000000503 -0.000000172 9 7 -0.000000150 -0.000000311 0.000000140 10 6 -0.000000542 0.000000888 0.000001086 11 6 0.000000224 -0.000000694 -0.000000439 12 6 -0.000000632 0.000000149 0.000000376 13 6 0.000000197 0.000000093 -0.000000033 14 6 0.000000296 -0.000000206 -0.000000407 15 6 0.000000755 -0.000000051 -0.000000558 16 6 -0.000000355 -0.000000365 -0.000000699 17 6 -0.000000120 -0.000001092 -0.000000781 18 6 -0.000000171 -0.000000668 -0.000000153 19 6 -0.000000433 -0.000000028 -0.000000279 20 6 -0.000000151 -0.000000550 -0.000000407 21 6 -0.000000366 -0.000000819 -0.000000525 22 6 -0.000000494 -0.000000741 -0.000000348 23 6 -0.000000128 -0.000000445 -0.000000146 24 6 0.000000075 -0.000000078 -0.000000070 25 6 -0.000000031 -0.000000149 -0.000000102 26 6 0.000000289 0.000000415 0.000000047 27 6 0.000000449 0.000000771 0.000000349 28 6 0.000000736 0.000000931 0.000000456 29 6 0.000000619 0.000000845 0.000000252 30 6 0.000000287 0.000000463 0.000000235 31 6 0.000000154 0.000000231 0.000000192 32 1 -0.000000971 0.000000811 0.000001333 33 1 -0.000000516 0.000000323 0.000000851 34 1 0.000000149 0.000000100 0.000000101 35 1 0.000000152 -0.000000379 -0.000000465 36 1 -0.000000337 -0.000001296 -0.000000919 37 1 -0.000000573 -0.000001160 -0.000000552 38 1 -0.000000648 -0.000000974 -0.000000388 39 1 0.000000234 0.000000231 0.000000024 40 1 0.000000333 0.000000047 -0.000000190 41 1 0.000000572 0.000000878 0.000000352 42 1 0.000000745 0.000001045 0.000000347 43 1 0.000000304 0.000000324 0.000000067 44 1 -0.000000562 -0.000000235 0.000000143 45 1 -0.000000581 -0.000000342 0.000000196 46 1 0.000000890 0.000000081 -0.000000472 47 1 0.000000878 -0.000000335 -0.000000822 48 1 0.000000892 0.000000071 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 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 0.000000873 RMS 0.000000124 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= -4.55D-12 DEPred=-3.30D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.12640600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535334D-03 Quartic linear search produced a step of -0.42234. Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.23892 -0.00000 -0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.949177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973203 6.686262 2 9 0 -2.017050 10.803554 2.800267 3 9 0 2.367693 9.393058 -0.053796 4 8 0 1.083268 8.432204 4.456984 5 7 0 1.115164 11.191256 5.098504 6 7 0 2.098571 10.919093 5.979701 7 7 0 2.727740 12.578504 4.577378 8 7 0 -0.485000 7.382052 6.489156 9 7 0 3.758843 4.215547 11.981489 10 6 0 3.039439 11.775703 5.626267 11 6 0 1.508588 12.177260 4.271056 12 6 0 -0.112517 10.433351 5.107234 13 6 0 -0.056900 9.194240 4.173445 14 6 0 -1.349251 8.335510 4.372088 15 6 0 -1.352990 7.109445 3.452105 16 6 0 -1.469534 7.890077 5.802519 17 6 0 -2.182033 7.279765 8.045875 18 6 0 -0.861745 7.036274 7.768033 19 6 0 2.977917 4.697872 11.268855 20 6 0 0.125392 6.445012 8.681238 21 6 0 -0.112199 6.373179 10.060945 22 6 0 0.817172 5.799551 10.912018 23 6 0 2.015256 5.289616 10.393450 24 6 0 2.267989 5.364627 9.017971 25 6 0 1.329329 5.937573 8.174885 26 6 0 0.057232 9.651102 2.724519 27 6 0 1.174578 9.305672 1.964308 28 6 0 1.282526 9.740942 0.652595 29 6 0 0.310028 10.521395 0.047568 30 6 0 -0.809290 10.873662 0.794005 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984004 11.826400 6.150782 33 1 0 0.881806 12.566897 3.480857 34 1 0 0.929528 8.011448 5.323502 35 1 0 -2.212377 8.964068 4.134453 36 1 0 -2.732088 7.071781 8.952308 37 1 0 -1.024492 6.785581 10.479752 38 1 0 0.627250 5.750594 11.978829 39 1 0 3.196400 4.971393 8.617805 40 1 0 1.520057 5.990527 7.108867 41 1 0 1.954797 8.699945 2.408058 42 1 0 0.430108 10.843378 -0.980660 43 1 0 -1.602561 11.481863 0.373422 44 1 0 -0.937603 11.088646 4.821836 45 1 0 -0.264828 10.108355 6.138166 46 1 0 -0.464700 6.500482 3.634453 47 1 0 -2.240770 6.497980 3.633338 48 1 0 -1.355289 7.415904 2.403191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899456 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431360 3.904224 5.598976 2.832831 0.000000 6 N 5.897994 5.201970 6.229309 3.087738 1.348211 7 N 7.617657 5.368575 5.632448 4.462127 2.190074 8 N 2.554129 5.259444 7.415674 2.773447 4.359412 9 N 9.344967 12.690848 13.175356 9.030896 10.150126 10 C 7.183259 5.873621 6.196075 4.046333 2.079170 11 C 6.594922 4.059608 5.214805 3.773713 1.345978 12 C 4.082267 3.014365 5.819783 2.420189 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714108 3.809503 5.599081 2.948699 5.046147 16 C 1.736434 4.219199 7.160984 2.936182 4.251363 17 C 1.713962 6.321449 9.527365 4.987028 5.904090 18 C 2.541438 6.340807 8.784345 4.085920 5.319627 19 C 8.185958 11.573505 12.272716 7.996031 9.149159 20 C 3.980823 7.627107 9.487872 4.765583 6.028472 21 C 4.697831 8.716314 10.843317 6.088769 7.024679 22 C 6.071533 9.943509 11.643302 6.976327 7.934496 23 C 6.761466 10.213689 11.229755 6.781305 7.979723 24 C 6.292356 9.306090 9.926487 5.622828 7.116238 25 C 4.977432 7.985145 8.984974 4.484029 6.091894 26 C 5.256062 2.374137 3.622685 2.353699 3.021109 27 C 6.417410 3.623392 2.346040 2.642861 3.658161 28 C 7.585881 4.077848 1.340745 4.028136 4.679480 29 C 7.827602 3.615557 2.348916 4.940199 5.158382 30 C 6.911244 2.342795 3.606130 4.791650 4.725791 31 C 5.591023 1.354064 4.064782 3.681009 3.695381 32 H 7.961161 6.948727 6.857871 4.775331 3.121048 33 H 6.793459 3.460628 4.977438 4.253128 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221133 3.353831 4.118531 36 H 2.449563 7.230837 10.606884 6.051085 6.828120 37 H 4.422074 8.723747 11.369321 6.589973 7.276395 38 H 6.770050 10.806050 12.691759 7.998571 8.785086 39 H 7.118072 9.748738 9.769060 5.809903 7.443368 40 H 4.919141 7.364807 7.974925 3.631123 5.590446 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861469 4.503951 2.591667 5.984007 6.127524 43 H 7.349189 2.553719 4.506500 5.761040 5.458652 44 H 4.156926 2.309377 6.129583 3.357636 2.073868 45 H 3.483350 3.833426 6.766255 2.730058 2.039105 46 H 4.209357 4.649955 5.476552 2.608508 5.161664 47 H 3.466514 4.391130 6.573763 3.933045 5.952802 48 H 4.608322 3.474445 4.879192 3.346265 5.255581 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401539 0.000000 9 N 9.149617 11.217088 7.629068 0.000000 10 C 1.320578 1.357134 5.698282 9.902643 0.000000 11 C 2.202392 1.319530 5.646980 11.309434 2.083590 12 C 2.426119 3.598539 3.370293 10.045093 3.464986 13 C 3.299051 4.401206 2.971501 10.015630 4.285085 14 C 4.598565 5.887868 2.477496 10.048368 5.715636 15 C 5.728476 6.915866 3.170395 10.356441 6.767154 16 C 4.683771 6.410883 1.303407 8.889194 5.954829 17 C 5.986432 8.013300 2.305160 7.757094 7.302858 18 C 5.199797 7.333552 1.377326 6.859996 6.501429 19 C 8.212916 10.341315 6.483990 1.162038 9.051976 20 C 5.586515 7.825190 2.460863 5.391117 6.800058 21 C 6.496876 8.754474 3.730212 4.829993 7.667233 22 C 7.223534 9.472704 4.874594 3.508029 8.282030 23 C 7.153959 9.352123 5.086559 2.591445 8.114450 24 C 6.333394 8.483528 4.247805 3.510765 7.293880 25 C 5.497828 7.681117 2.867052 4.833027 6.595733 26 C 4.046119 4.374286 4.428894 11.355117 4.672005 27 C 4.424960 4.466752 5.189293 11.529601 4.794653 28 C 5.516524 5.054140 6.538651 12.845465 5.653708 29 C 6.208644 5.531384 7.209827 13.931135 6.335997 30 C 5.945517 5.452612 6.688143 13.797034 6.243168 31 C 4.932877 4.895904 5.361836 12.574547 5.461985 32 H 2.099364 2.149293 6.311792 9.590252 1.081614 33 H 3.231099 2.147083 6.148223 12.259003 3.143907 34 H 3.201821 4.964702 1.937982 8.169620 4.325853 35 H 5.080487 6.137189 3.321331 10.944401 6.141041 36 H 6.853719 8.903579 3.348550 7.711433 8.154750 37 H 6.862208 9.081585 4.070833 5.633879 8.060593 38 H 8.054049 10.286587 5.833975 3.487586 9.081610 39 H 6.598481 8.626287 4.888264 3.493139 7.434552 40 H 5.089249 7.160193 2.518062 5.648466 6.162376 41 H 4.207366 4.510721 4.934046 10.724505 4.581878 42 H 7.157942 6.259517 8.283499 14.934052 7.164448 43 H 6.741325 6.134116 7.447120 14.706843 7.016188 44 H 3.253883 3.964111 4.089456 10.979833 4.115340 45 H 2.503610 4.182481 2.757608 9.222773 3.736344 46 H 5.620914 6.929872 2.987793 9.629759 6.638845 47 H 6.624315 7.908860 3.466988 10.530740 7.727013 48 H 6.082180 6.931857 4.177758 11.319913 6.979233 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.370265 1.552562 0.000000 14 C 4.789207 2.543794 1.564305 0.000000 15 C 5.877250 3.914917 2.558624 1.532847 0.000000 16 C 5.440086 2.965326 2.519972 1.503001 2.479399 17 C 7.201070 4.781591 4.814263 3.912139 4.671087 18 C 6.654102 4.379649 4.269152 3.668531 4.344412 19 C 10.347432 8.967277 8.931533 8.917520 9.256026 20 C 7.363533 5.360686 5.283151 4.931260 5.474570 21 C 8.356861 6.405017 6.528714 6.143625 6.764497 22 C 9.233396 7.485448 7.595807 7.341332 7.878816 23 C 9.229305 7.676555 7.630753 7.540171 7.927114 24 C 8.337977 6.830273 6.598521 6.595058 6.865474 25 C 7.362453 5.630401 5.342194 5.233178 5.556327 26 C 3.298437 2.513575 1.523527 2.534455 2.996353 27 C 3.698469 3.578583 2.531648 3.620543 3.664089 28 C 4.368068 4.719046 3.806485 4.768241 4.659182 29 C 4.692152 5.078043 4.349579 5.121794 5.098814 30 C 4.377421 4.391277 3.848008 4.420006 4.640090 31 C 3.687254 3.108496 2.562035 3.122626 3.617302 32 H 3.127963 4.450962 5.212200 6.617679 7.616825 33 H 1.081244 2.861084 3.568706 4.865856 5.897366 34 H 4.335544 2.645418 1.922152 2.490589 3.086361 35 H 4.918217 2.741261 2.168083 1.093867 2.154941 36 H 8.121783 5.739938 5.873584 4.948500 5.670588 37 H 8.604336 6.557580 6.819632 6.309619 7.042771 38 H 10.074153 8.348310 8.558667 8.273503 8.858491 39 H 8.582975 7.287387 6.940370 7.071515 7.207820 40 H 6.806539 5.139116 4.622475 4.606715 4.783125 41 H 3.970087 3.816285 2.721735 3.860953 3.815911 42 H 5.524752 6.125767 5.433381 6.173122 6.063917 43 H 5.035314 5.072336 4.697070 5.094412 5.353374 44 H 2.733550 1.091619 2.187424 2.819838 4.228801 45 H 3.303252 1.091623 2.176917 2.727267 4.170430 46 H 6.043587 4.214329 2.777255 2.166532 1.092312 47 H 6.835101 4.710517 3.511528 2.171882 1.093110 48 H 5.861845 4.238080 2.825260 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608998 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719908 3.027642 2.501791 3.716788 1.401857 22 C 5.975475 4.404662 3.772650 2.451499 2.423130 23 C 6.323196 5.204713 4.268579 1.429409 2.799678 24 C 5.539504 4.941196 3.761912 2.452558 2.423085 25 C 4.156203 3.761354 2.484648 3.718515 1.401197 26 C 3.860869 6.241345 5.754901 10.299056 6.765069 27 C 4.871047 7.235786 6.555914 10.538426 7.375725 28 C 6.125460 8.527671 7.908388 11.874842 8.755640 29 C 6.573442 8.982842 8.551298 12.920849 9.549411 30 C 5.867105 8.209150 7.960237 12.736004 9.093680 31 C 4.524967 6.847025 6.606917 11.493039 7.764079 32 H 6.734761 7.891976 7.003006 8.833051 7.088825 33 H 5.726392 7.627600 7.211633 11.268014 8.068061 34 H 2.449426 4.198629 3.183607 7.107946 3.791404 35 H 2.118423 4.258759 4.329377 9.799963 5.699479 36 H 3.490676 1.080480 2.214035 6.603483 2.937943 37 H 4.826435 2.740050 2.728140 4.582629 2.161682 38 H 6.864452 5.069375 4.647675 2.671689 3.407079 39 H 6.181868 5.880751 4.631888 2.674063 3.406856 40 H 3.775248 4.030583 2.683481 4.593671 2.150349 41 H 4.889202 7.135493 6.279335 9.776354 6.912615 42 H 7.638203 10.049923 9.628217 13.939482 10.620299 43 H 6.511046 8.766981 8.659812 13.627684 9.867903 44 H 3.387555 5.143016 5.010744 9.886220 6.130928 45 H 2.546514 3.913561 3.528521 8.130971 4.476558 46 H 2.764268 4.797621 4.187028 8.566510 5.081469 47 H 2.690369 4.481643 4.391717 9.422112 5.575197 48 H 3.434141 5.704553 5.400856 10.235447 6.522954 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037204 9.080039 9.037086 7.928988 6.716771 27 C 8.706942 9.616763 9.374747 8.153621 7.066774 28 C 10.089804 11.000313 10.734778 9.492249 8.429274 29 C 10.846829 11.857035 11.718216 10.530622 9.386356 30 C 10.325525 11.435304 11.459013 10.365941 9.133239 31 C 8.970758 10.103964 10.188217 9.146927 7.882907 32 H 7.861671 8.307894 8.037770 7.274613 6.769238 33 H 9.091081 10.051035 10.100865 9.189877 8.135239 34 H 5.119813 6.011375 5.855899 4.737746 3.548406 35 H 6.800498 8.070176 8.399377 7.541777 6.166721 36 H 2.929324 4.249269 5.271649 5.283886 4.287881 37 H 1.085243 2.133269 3.389016 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872272 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872271 3.394847 2.143789 1.084240 41 H 8.261538 9.056700 8.683346 7.410357 6.424812 42 H 11.924505 12.923846 12.756463 11.548469 10.425906 43 H 11.052961 12.214982 12.322074 11.275192 10.009893 44 H 7.096844 8.254943 8.566856 7.787667 6.550990 45 H 5.418767 6.521210 6.821032 6.100114 4.907646 46 H 6.437412 7.422766 7.300714 6.143290 4.914359 47 H 6.772040 7.925781 8.079172 7.113906 5.803904 48 H 7.827755 8.929296 8.928937 7.816085 6.534913 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647188 5.636799 6.471258 7.242262 7.251099 33 H 3.123112 3.608494 4.018168 4.037138 3.598059 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295105 8.311705 9.598270 10.022409 9.203768 37 H 8.338163 9.148745 10.518056 11.160990 10.515341 38 H 10.058884 10.640901 12.026465 12.853644 12.385870 39 H 8.153826 8.194068 9.479245 10.610496 10.587454 40 H 5.895946 6.129928 7.470307 8.476726 8.315548 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975648 4.912011 4.967090 4.035605 45 H 3.459160 4.487458 5.711461 6.131594 5.426066 46 H 3.320663 3.653177 4.737600 5.443683 5.226049 47 H 4.006114 4.725823 5.640501 5.962565 5.409024 48 H 2.663565 3.188114 3.927907 4.238669 3.852750 31 32 33 34 35 31 C 0.000000 32 H 6.504149 0.000000 33 H 3.107740 4.159383 0.000000 34 H 4.433068 4.956619 4.914238 0.000000 35 H 2.824332 7.117140 4.793907 3.491832 0.000000 36 H 7.844003 8.692573 8.555308 5.240098 5.202170 37 H 9.137846 8.320749 9.275889 5.648703 6.813200 38 H 11.038826 9.063628 10.896895 7.035354 8.940030 39 H 9.445063 7.327867 9.457128 5.023253 8.080642 40 H 7.124051 6.406744 7.537802 2.760502 5.623180 41 H 3.368442 5.282082 4.153977 3.166232 4.518356 42 H 3.389593 8.028323 4.804132 6.929048 6.056311 43 H 2.135144 8.044024 4.123777 6.554277 4.566894 44 H 2.794774 5.150980 2.700685 3.634143 2.571260 45 H 4.099360 4.583057 3.797432 2.546995 3.019472 46 H 4.247891 7.381618 6.215953 2.660785 3.061639 47 H 4.429020 8.571896 6.826822 3.898465 2.516646 48 H 3.068109 7.874323 5.718277 3.755433 2.475617 36 37 38 39 40 36 H 0.000000 37 H 2.308870 0.000000 38 H 4.710681 2.459000 0.000000 39 H 6.298452 4.957222 4.301647 0.000000 40 H 4.759005 4.297640 4.956935 2.475006 0.000000 41 H 8.212491 8.814374 10.102511 7.348785 5.443120 42 H 11.085498 12.244288 13.925648 11.587195 9.496241 43 H 9.711948 11.159172 13.134115 11.549290 9.234270 44 H 6.034581 7.108862 9.064553 8.301816 6.104214 45 H 4.819497 5.519717 7.341610 6.672113 4.591795 46 H 5.809218 6.874064 8.448864 6.369895 4.033716 47 H 5.372343 6.959556 8.856147 7.532476 5.145933 48 H 6.701114 8.107871 9.919504 8.081765 5.695850 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492227 6.400054 6.061617 4.762853 4.396052 47 H 4.894154 6.877867 5.989445 4.917823 4.818020 48 H 3.550416 5.136698 4.551167 4.417391 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310900 0.0724228 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152259906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000019 -0.000001048 -0.000000769 2 9 -0.000000000 -0.000000168 -0.000000141 3 9 0.000000850 0.000001388 0.000000583 4 8 0.000000196 0.000000400 0.000000147 5 7 -0.000000532 0.000000304 0.000000538 6 7 -0.000000720 0.000000307 0.000000876 7 7 -0.000000980 0.000000598 0.000000929 8 7 0.000000196 -0.000000481 -0.000000298 9 7 -0.000000197 -0.000000226 0.000000087 10 6 -0.000000882 0.000000696 0.000001129 11 6 -0.000000535 0.000000664 0.000000805 12 6 -0.000000394 0.000000004 0.000000179 13 6 0.000000152 -0.000000060 0.000000057 14 6 0.000000296 -0.000000259 -0.000000368 15 6 0.000000705 -0.000000121 -0.000000584 16 6 -0.000000193 -0.000000406 -0.000000541 17 6 -0.000000149 -0.000000992 -0.000000695 18 6 -0.000000140 -0.000000665 -0.000000392 19 6 -0.000000498 -0.000000094 -0.000000312 20 6 -0.000000145 -0.000000530 -0.000000435 21 6 -0.000000391 -0.000000931 -0.000000365 22 6 -0.000000387 -0.000000752 -0.000000361 23 6 -0.000000087 -0.000000425 -0.000000135 24 6 0.000000043 -0.000000097 0.000000025 25 6 0.000000157 -0.000000135 -0.000000144 26 6 0.000000302 0.000000385 0.000000089 27 6 0.000000509 0.000000751 0.000000293 28 6 0.000000777 0.000000947 0.000000325 29 6 0.000000575 0.000000857 0.000000329 30 6 0.000000351 0.000000461 0.000000145 31 6 0.000000162 0.000000223 0.000000056 32 1 -0.000000938 0.000000774 0.000001272 33 1 -0.000000559 0.000000410 0.000000800 34 1 0.000000130 0.000000182 0.000000006 35 1 0.000000202 -0.000000394 -0.000000436 36 1 -0.000000372 -0.000001281 -0.000000850 37 1 -0.000000611 -0.000001139 -0.000000547 38 1 -0.000000660 -0.000000954 -0.000000412 39 1 0.000000202 0.000000240 0.000000013 40 1 0.000000306 0.000000027 -0.000000170 41 1 0.000000567 0.000000880 0.000000371 42 1 0.000000743 0.000001040 0.000000375 43 1 0.000000313 0.000000321 0.000000064 44 1 -0.000000494 -0.000000213 0.000000199 45 1 -0.000000500 -0.000000297 0.000000112 46 1 0.000000880 0.000000103 -0.000000488 47 1 0.000000890 -0.000000352 -0.000000832 48 1 0.000000878 0.000000058 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000549 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 0.000000041 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -2.32D-11 DEPred=-2.95D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.86791444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 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0.00826 D84 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D88 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D89 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D91 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D92 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D94 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D95 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D96 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D99 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D100 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12474 -0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.199945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973209 6.686267 2 9 0 -2.017049 10.803556 2.800265 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115169 11.191255 5.098502 6 7 0 2.098569 10.919097 5.979710 7 7 0 2.727755 12.578488 4.577373 8 7 0 -0.485002 7.382056 6.489159 9 7 0 3.758847 4.215549 11.981485 10 6 0 3.039444 11.775698 5.626273 11 6 0 1.508604 12.177249 4.271047 12 6 0 -0.112514 10.433354 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335515 4.372091 15 6 0 -1.352998 7.109450 3.452108 16 6 0 -1.469537 7.890083 5.802523 17 6 0 -2.182034 7.279769 8.045879 18 6 0 -0.861746 7.036277 7.768036 19 6 0 2.977920 4.697875 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112215 6.373146 10.060942 22 6 0 0.817158 5.799518 10.912014 23 6 0 2.015259 5.289618 10.393449 24 6 0 2.268006 5.364664 9.017974 25 6 0 1.329344 5.937609 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740933 0.652592 29 6 0 0.310025 10.521388 0.047566 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984005 11.826396 6.150794 33 1 0 0.881829 12.566880 3.480840 34 1 0 0.929524 8.011449 5.323503 35 1 0 -2.212379 8.964076 4.134457 36 1 0 -2.732089 7.071788 8.952311 37 1 0 -1.024521 6.785519 10.479747 38 1 0 0.627224 5.750533 11.978821 39 1 0 3.196429 4.971457 8.617810 40 1 0 1.520085 5.990590 7.108875 41 1 0 1.954792 8.699939 2.408057 42 1 0 0.430105 10.843369 -0.980663 43 1 0 -1.602562 11.481860 0.373418 44 1 0 -0.937599 11.088652 4.821834 45 1 0 -0.264826 10.108360 6.138164 46 1 0 -0.464707 6.500487 3.634451 47 1 0 -2.240778 6.497985 3.633347 48 1 0 -1.355304 7.415908 2.403194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904228 5.598978 2.832830 0.000000 6 N 5.897991 5.201974 6.229324 3.087745 1.348211 7 N 7.617660 5.368581 5.632445 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359412 9 N 9.344968 12.690848 13.175350 9.030893 10.150121 10 C 7.183258 5.873628 6.196087 4.046333 2.079170 11 C 6.594927 4.059614 5.214796 3.773704 1.345978 12 C 4.082270 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948702 5.046148 16 C 1.736434 4.219200 7.160984 2.936182 4.251363 17 C 1.713962 6.321452 9.527365 4.987028 5.904092 18 C 2.541438 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149155 20 C 3.980823 7.627109 9.487870 4.765582 6.028472 21 C 4.697831 8.716328 10.843325 6.088780 7.024704 22 C 6.071532 9.943520 11.643308 6.976335 7.934516 23 C 6.761467 10.213690 11.229751 6.781303 7.979720 24 C 6.292358 9.306081 9.926473 5.622814 7.116211 25 C 4.977433 7.985135 8.984960 4.484013 6.091865 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948734 6.857889 4.775334 3.121048 33 H 6.793467 3.460635 4.977415 4.253114 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828122 37 H 4.422072 8.723771 11.369339 6.589993 7.276441 38 H 6.770049 10.806068 12.691771 7.998585 8.785120 39 H 7.118073 9.748721 9.769036 5.809880 7.443323 40 H 4.919145 7.364787 7.974900 3.631090 5.590391 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861470 4.503951 2.591667 5.984007 6.127527 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156932 2.309379 6.129583 3.357636 2.073869 45 H 3.483353 3.833426 6.766255 2.730058 2.039104 46 H 4.209358 4.649950 5.476545 2.608508 5.161663 47 H 3.466510 4.391131 6.573764 3.933046 5.952802 48 H 4.608319 3.474440 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401534 0.000000 9 N 9.149611 11.217075 7.629067 0.000000 10 C 1.320579 1.357135 5.698278 9.902631 0.000000 11 C 2.202393 1.319529 5.646978 11.309426 2.083590 12 C 2.426119 3.598539 3.370295 10.045093 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048367 5.715636 15 C 5.728482 6.915863 3.170396 10.356443 6.767157 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986428 8.013301 2.305159 7.757095 7.302855 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212910 10.341303 6.483990 1.162038 9.051964 20 C 5.586511 7.825185 2.460862 5.391117 6.800052 21 C 6.496899 8.754499 3.730216 4.829992 7.667256 22 C 7.223553 9.472724 4.874597 3.508028 8.282048 23 C 7.153954 9.352113 5.086559 2.591445 8.114441 24 C 6.333363 8.483488 4.247803 3.510765 7.293841 25 C 5.497794 7.681078 2.867048 4.833027 6.595693 26 C 4.046128 4.374285 4.428894 11.355115 4.672011 27 C 4.424973 4.466749 5.189292 11.529597 4.794662 28 C 5.516538 5.054139 6.538651 12.845461 5.653719 29 C 6.208655 5.531386 7.209826 13.931131 6.336008 30 C 5.945526 5.452617 6.688143 13.797032 6.243178 31 C 4.932885 4.895909 5.361837 12.574545 5.461993 32 H 2.099364 2.149293 6.311788 9.590237 1.081614 33 H 3.231099 2.147082 6.148220 12.258994 3.143907 34 H 3.201826 4.964695 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853714 8.903580 3.348550 7.711436 8.154746 37 H 6.862251 9.081635 4.070840 5.633877 8.060639 38 H 8.054082 10.286624 5.833978 3.487585 9.081645 39 H 6.598431 8.626222 4.888259 3.493139 7.434489 40 H 5.089189 7.160124 2.518055 5.648465 6.162308 41 H 4.207379 4.510714 4.934045 10.724500 4.581885 42 H 7.157954 6.259520 8.283498 14.934048 7.164460 43 H 6.741333 6.134124 7.447121 14.706842 7.016198 44 H 3.253881 3.964113 4.089458 10.979834 4.115340 45 H 2.503605 4.182481 2.757609 9.222774 3.736341 46 H 5.620920 6.929864 2.987797 9.629763 6.638846 47 H 6.624317 7.908858 3.466986 10.530737 7.727014 48 H 6.082190 6.931858 4.177761 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201074 4.781595 4.814264 3.912139 4.671086 18 C 6.654103 4.379652 4.269153 3.668531 4.344413 19 C 10.347425 8.967277 8.931531 8.917520 9.256027 20 C 7.363531 5.360688 5.283152 4.931260 5.474571 21 C 8.356887 6.405040 6.528726 6.143630 6.764494 22 C 9.233417 7.485467 7.595817 7.341335 7.878813 23 C 9.229299 7.676556 7.630752 7.540171 7.927115 24 C 8.337945 6.830256 6.598509 6.595055 6.865480 25 C 7.362420 5.630382 5.342180 5.233174 5.556333 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620543 3.664089 28 C 4.368062 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377423 4.391278 3.848008 4.420006 4.640087 31 C 3.687256 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617680 7.616830 33 H 1.081243 2.861085 3.568698 4.865852 5.897358 34 H 4.335538 2.645419 1.922151 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121788 5.739942 5.873585 4.948500 5.670586 37 H 8.604385 6.557620 6.819654 6.309628 7.042766 38 H 10.074189 8.348338 8.558683 8.273507 8.858486 39 H 8.582921 7.287358 6.940349 7.071509 7.207828 40 H 6.806479 5.139077 4.622448 4.606708 4.783137 41 H 3.970076 3.816285 2.721734 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353371 44 H 2.733554 1.091619 2.187425 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043578 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229084 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941200 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555913 10.538422 7.375723 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549410 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734758 7.891971 7.003000 8.833037 7.088817 33 H 5.726392 7.627607 7.211635 11.268007 8.068061 34 H 2.449424 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937945 37 H 4.826441 2.740043 2.728141 4.582628 2.161683 38 H 6.864455 5.069371 4.647674 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030589 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776348 6.912612 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387559 5.143022 5.010749 9.886221 6.130933 45 H 2.546514 3.913564 3.528525 8.130972 4.476562 46 H 2.764271 4.797623 4.187032 8.566514 5.081473 47 H 2.690367 4.481637 4.391713 9.422109 5.575193 48 H 3.434142 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037215 9.080048 9.037085 7.928976 6.716758 27 C 8.706952 9.616771 9.374744 8.153607 7.066760 28 C 10.089814 11.000320 10.734775 9.492235 8.429260 29 C 10.846839 11.857043 11.718214 10.530609 9.386343 30 C 10.325537 11.435313 11.459012 10.365929 9.133227 31 C 8.970770 10.103974 10.188217 9.146916 7.882895 32 H 7.861693 8.307911 8.037757 7.274569 6.769194 33 H 9.091107 10.051056 10.100860 9.189846 8.135208 34 H 5.119823 6.011382 5.855898 4.737734 3.548390 35 H 6.800503 8.070179 8.399377 7.541773 6.166717 36 H 2.929318 4.249266 5.271652 5.283894 4.287889 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056706 8.683342 7.410342 6.424796 42 H 11.924515 12.923854 12.756460 11.548456 10.425893 43 H 11.052973 12.214992 12.322073 11.275182 10.009882 44 H 7.096867 8.254962 8.566858 7.787653 6.550974 45 H 5.418792 6.521230 6.821034 6.100098 4.907626 46 H 6.437411 7.422766 7.300718 6.143300 4.914370 47 H 6.772027 7.925769 8.079169 7.113912 5.803912 48 H 7.827755 8.929296 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647197 5.636812 6.471274 7.242277 7.251111 33 H 3.123100 3.608475 4.018148 4.037124 3.598053 34 H 3.194382 3.608219 4.993308 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338185 9.148764 10.518075 11.161010 10.515363 38 H 10.058899 10.640914 12.026478 12.853658 12.385885 39 H 8.153804 8.194045 9.479221 10.610474 10.587433 40 H 5.895920 6.129901 7.470281 8.476702 8.315526 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653171 4.737593 5.443675 5.226042 47 H 4.006114 4.725823 5.640502 5.962567 5.409025 48 H 2.663567 3.188118 3.927910 4.238669 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824332 7.117139 4.793907 3.491830 0.000000 36 H 7.844005 8.692567 8.555317 5.240097 5.202169 37 H 9.137869 8.320794 9.275938 5.648721 6.813210 38 H 11.038842 9.063663 10.896931 7.035367 8.940036 39 H 9.445043 7.327798 9.457076 5.023233 8.080635 40 H 7.124028 6.406673 7.537746 2.760469 5.623172 41 H 3.368442 5.282094 4.153955 3.166231 4.518356 42 H 3.389593 8.028339 4.804118 6.929047 6.056313 43 H 2.135144 8.044035 4.123777 6.554277 4.566895 44 H 2.794775 5.150979 2.700693 3.634143 2.571260 45 H 4.099360 4.583053 3.797435 2.546995 3.019469 46 H 4.247884 7.381621 6.215938 2.660786 3.061638 47 H 4.429021 8.571897 6.826817 3.898462 2.516649 48 H 3.068106 7.874334 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308853 0.000000 38 H 4.710675 2.458999 0.000000 39 H 6.298461 4.957222 4.301647 0.000000 40 H 4.759016 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814391 10.102522 7.348760 5.443090 42 H 11.085498 12.244309 13.925662 11.587173 9.496217 43 H 9.711950 11.159195 13.134132 11.549271 9.234249 44 H 6.034587 7.108903 9.064582 8.301789 6.104180 45 H 4.819500 5.519760 7.341640 6.672084 4.591756 46 H 5.809221 6.874061 8.448861 6.369907 4.033735 47 H 5.372338 6.959537 8.856130 7.532488 5.145953 48 H 6.701112 8.107868 9.919502 8.081774 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563338 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061610 4.762852 4.396053 47 H 4.894154 6.877868 5.989446 4.917825 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153007718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1331 706. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000175 -0.000001006 -0.000000753 2 9 0.000000003 -0.000000171 -0.000000119 3 9 0.000000981 0.000001344 0.000000499 4 8 0.000000293 0.000000299 0.000000118 5 7 -0.000000850 0.000000405 0.000000532 6 7 -0.000000582 0.000000325 0.000000731 7 7 -0.000000825 0.000000836 0.000001328 8 7 0.000000030 -0.000000327 -0.000000383 9 7 -0.000000281 -0.000000168 -0.000000008 10 6 -0.000000727 0.000000662 0.000000940 11 6 -0.000000549 0.000000208 0.000000789 12 6 -0.000000445 -0.000000212 0.000000175 13 6 -0.000000011 0.000000301 -0.000000034 14 6 0.000000292 -0.000000235 -0.000000383 15 6 0.000000786 -0.000000083 -0.000000567 16 6 0.000000216 -0.000000522 -0.000000420 17 6 -0.000000241 -0.000000988 -0.000000751 18 6 -0.000000115 -0.000000695 -0.000000467 19 6 -0.000000125 -0.000000336 0.000000056 20 6 -0.000000131 -0.000000559 -0.000000335 21 6 -0.000000432 -0.000000820 -0.000000505 22 6 -0.000000407 -0.000000743 -0.000000322 23 6 -0.000000274 -0.000000330 -0.000000151 24 6 0.000000053 -0.000000083 -0.000000160 25 6 0.000000066 -0.000000166 -0.000000219 26 6 0.000000267 0.000000327 0.000000120 27 6 0.000000525 0.000000759 0.000000285 28 6 0.000000539 0.000001037 0.000000488 29 6 0.000000653 0.000000829 0.000000265 30 6 0.000000393 0.000000440 0.000000123 31 6 0.000000199 0.000000237 0.000000103 32 1 -0.000000981 0.000000800 0.000001257 33 1 -0.000000620 0.000000461 0.000000730 34 1 0.000000156 0.000000123 0.000000118 35 1 0.000000149 -0.000000412 -0.000000452 36 1 -0.000000326 -0.000001308 -0.000000854 37 1 -0.000000582 -0.000001117 -0.000000554 38 1 -0.000000627 -0.000000950 -0.000000366 39 1 0.000000240 0.000000196 0.000000032 40 1 0.000000266 0.000000037 -0.000000158 41 1 0.000000585 0.000000884 0.000000336 42 1 0.000000728 0.000001034 0.000000397 43 1 0.000000299 0.000000324 0.000000075 44 1 -0.000000507 -0.000000189 0.000000122 45 1 -0.000000520 -0.000000247 0.000000161 46 1 0.000000867 0.000000083 -0.000000485 47 1 0.000000851 -0.000000355 -0.000000834 48 1 0.000000895 0.000000070 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000548 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 0.000000032 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= -2.36D-11 DEPred=-1.20D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.29935382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 -0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.10747 0.00000 0.00000 0.00000 0.00000 3.10748 D10 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D11 -3.13853 -0.00000 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0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.927611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961946 7.973208 6.686265 2 9 0 -2.017049 10.803556 2.800267 3 9 0 2.367688 9.393049 -0.053798 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115168 11.191256 5.098503 6 7 0 2.098570 10.919096 5.979707 7 7 0 2.727750 12.578494 4.577376 8 7 0 -0.485001 7.382054 6.489158 9 7 0 3.758846 4.215548 11.981487 10 6 0 3.039442 11.775701 5.626272 11 6 0 1.508600 12.177252 4.271050 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349252 8.335513 4.372090 15 6 0 -1.352996 7.109448 3.452106 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182034 7.279769 8.045878 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977919 4.697874 11.268853 20 6 0 0.125391 6.445013 8.681239 21 6 0 -0.112210 6.373155 10.060943 22 6 0 0.817162 5.799528 10.912015 23 6 0 2.015258 5.289617 10.393450 24 6 0 2.268001 5.364653 9.017973 25 6 0 1.329340 5.937599 8.174888 26 6 0 0.057231 9.651101 2.724518 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310025 10.521390 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914874 10.437469 2.104076 32 1 0 3.984004 11.826399 6.150792 33 1 0 0.881823 12.566884 3.480844 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964073 4.134456 36 1 0 -2.732088 7.071788 8.952310 37 1 0 -1.024512 6.785537 10.479749 38 1 0 0.627231 5.750551 11.978823 39 1 0 3.196420 4.971438 8.617809 40 1 0 1.520077 5.990572 7.108873 41 1 0 1.954793 8.699940 2.408056 42 1 0 0.430106 10.843371 -0.980662 43 1 0 -1.602562 11.481861 0.373420 44 1 0 -0.937600 11.088650 4.821835 45 1 0 -0.264826 10.108358 6.138165 46 1 0 -0.464705 6.500486 3.634451 47 1 0 -2.240775 6.497983 3.633345 48 1 0 -1.355300 7.415907 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899458 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431360 3.904226 5.598979 2.832831 0.000000 6 N 5.897992 5.201972 6.229321 3.087743 1.348211 7 N 7.617658 5.368578 5.632449 4.462123 2.190074 8 N 2.554128 5.259445 7.415673 2.773447 4.359412 9 N 9.344968 12.690847 13.175353 9.030894 10.150123 10 C 7.183258 5.873625 6.196086 4.046335 2.079170 11 C 6.594925 4.059610 5.214799 3.773707 1.345978 12 C 4.082268 3.014365 5.819784 2.420188 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251363 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272713 7.996029 9.149157 20 C 3.980823 7.627108 9.487871 4.765583 6.028472 21 C 4.697831 8.716323 10.843323 6.088777 7.024697 22 C 6.071533 9.943516 11.643307 6.976333 7.934511 23 C 6.761467 10.213689 11.229753 6.781304 7.979721 24 C 6.292358 9.306083 9.926478 5.622818 7.116219 25 C 4.977433 7.985137 8.984965 4.484018 6.091874 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791650 4.725793 31 C 5.591023 1.354064 4.064782 3.681010 3.695383 32 H 7.961158 6.948731 6.857887 4.775335 3.121048 33 H 6.793463 3.460631 4.977422 4.253118 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838203 2.280770 6.221133 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723763 11.369334 6.589987 7.276427 38 H 6.770049 10.806062 12.691768 7.998581 8.785110 39 H 7.118073 9.748726 9.769044 5.809886 7.443336 40 H 4.919144 7.364792 7.974908 3.631100 5.590407 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984008 6.127527 43 H 7.349190 2.553719 4.506499 5.761040 5.458655 44 H 4.156929 2.309377 6.129583 3.357636 2.073868 45 H 3.483351 3.833425 6.766255 2.730058 2.039105 46 H 4.209358 4.649952 5.476546 2.608508 5.161663 47 H 3.466511 4.391131 6.573763 3.933045 5.952802 48 H 4.608319 3.474442 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409653 6.401536 0.000000 9 N 9.149613 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902636 0.000000 11 C 2.202392 1.319529 5.646978 11.309428 2.083590 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299054 4.401205 2.971501 10.015629 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728481 6.915865 3.170396 10.356443 6.767157 16 C 4.683770 6.410882 1.303407 8.889194 5.954828 17 C 5.986429 8.013300 2.305159 7.757095 7.302855 18 C 5.199795 7.333551 1.377326 6.859996 6.501427 19 C 8.212912 10.341307 6.483990 1.162038 9.051969 20 C 5.586513 7.825187 2.460863 5.391117 6.800054 21 C 6.496893 8.754492 3.730215 4.829993 7.667250 22 C 7.223548 9.472718 4.874596 3.508028 8.282044 23 C 7.153956 9.352117 5.086559 2.591445 8.114444 24 C 6.333372 8.483501 4.247803 3.510765 7.293853 25 C 5.497804 7.681090 2.867049 4.833027 6.595705 26 C 4.046125 4.374286 4.428894 11.355116 4.672010 27 C 4.424970 4.466752 5.189293 11.529599 4.794661 28 C 5.516534 5.054141 6.538651 12.845463 5.653717 29 C 6.208652 5.531387 7.209827 13.931133 6.336006 30 C 5.945523 5.452616 6.688143 13.797032 6.243175 31 C 4.932882 4.895907 5.361836 12.574546 5.461991 32 H 2.099364 2.149293 6.311790 9.590243 1.081614 33 H 3.231099 2.147082 6.148221 12.258997 3.143907 34 H 3.201826 4.964698 1.937982 8.169619 4.325854 35 H 5.080486 6.137188 3.321331 10.944400 6.141040 36 H 6.853715 8.903578 3.348550 7.711436 8.154746 37 H 6.862239 9.081621 4.070838 5.633878 8.060626 38 H 8.054073 10.286614 5.833977 3.487586 9.081635 39 H 6.598446 8.626242 4.888260 3.493139 7.434509 40 H 5.089206 7.160145 2.518056 5.648465 6.162328 41 H 4.207376 4.510720 4.934046 10.724502 4.581886 42 H 7.157950 6.259521 8.283498 14.934050 7.164458 43 H 6.741330 6.134121 7.447121 14.706842 7.016195 44 H 3.253882 3.964113 4.089457 10.979834 4.115340 45 H 2.503607 4.182481 2.757608 9.222774 3.736342 46 H 5.620918 6.929867 2.987797 9.629763 6.638847 47 H 6.624317 7.908859 3.466986 10.530738 7.727014 48 H 6.082188 6.931859 4.177760 11.319916 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671086 18 C 6.654102 4.379651 4.269153 3.668531 4.344413 19 C 10.347427 8.967277 8.931532 8.917520 9.256027 20 C 7.363531 5.360687 5.283152 4.931260 5.474571 21 C 8.356879 6.405033 6.528723 6.143628 6.764496 22 C 9.233411 7.485461 7.595814 7.341334 7.878814 23 C 9.229301 7.676556 7.630753 7.540171 7.927115 24 C 8.337954 6.830260 6.598512 6.595056 6.865479 25 C 7.362429 5.630387 5.342184 5.233175 5.556332 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664089 28 C 4.368064 4.719046 3.806485 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121794 5.098812 30 C 4.377421 4.391277 3.848008 4.420006 4.640088 31 C 3.687254 3.108496 2.562035 3.122626 3.617300 32 H 3.127963 4.450962 5.212203 6.617680 7.616830 33 H 1.081244 2.861085 3.568700 4.865852 5.897360 34 H 4.335540 2.645419 1.922152 2.490588 3.086362 35 H 4.918216 2.741260 2.168083 1.093867 2.154942 36 H 8.121785 5.739939 5.873585 4.948500 5.670587 37 H 8.604370 6.557608 6.819648 6.309625 7.042767 38 H 10.074178 8.348330 8.558678 8.273506 8.858488 39 H 8.582937 7.287366 6.940355 7.071511 7.207826 40 H 6.806496 5.139087 4.622455 4.606710 4.783134 41 H 3.970079 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433381 6.173121 6.063915 43 H 5.035316 5.072336 4.697070 5.094412 5.353372 44 H 2.733553 1.091619 2.187424 2.819838 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043580 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299055 6.765069 27 C 4.871047 7.235786 6.555914 10.538424 7.375724 28 C 6.125460 8.527670 7.908388 11.874840 8.755639 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736002 9.093680 31 C 4.524967 6.847026 6.606918 11.493038 7.764079 32 H 6.734759 7.891972 7.003002 8.833042 7.088820 33 H 5.726391 7.627603 7.211634 11.268009 8.068060 34 H 2.449425 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030587 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776351 6.912614 42 H 7.638203 10.049923 9.628217 13.939480 10.620298 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387557 5.143019 5.010747 9.886220 6.130931 45 H 2.546514 3.913562 3.528523 8.130971 4.476560 46 H 2.764271 4.797623 4.187032 8.566514 5.081472 47 H 2.690367 4.481639 4.391714 9.422110 5.575194 48 H 3.434141 5.704552 5.400857 10.235450 6.522955 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413500 2.788056 2.410887 1.385692 0.000000 26 C 8.037212 9.080045 9.037086 7.928980 6.716762 27 C 8.706949 9.616769 9.374745 8.153612 7.066764 28 C 10.089811 11.000318 10.734776 9.492239 8.429264 29 C 10.846836 11.857041 11.718215 10.530613 9.386347 30 C 10.325533 11.435310 11.459012 10.365933 9.133230 31 C 8.970766 10.103971 10.188217 9.146919 7.882898 32 H 7.861687 8.307907 8.037762 7.274584 6.769208 33 H 9.091099 10.051049 10.100861 9.189855 8.135217 34 H 5.119821 6.011380 5.855898 4.737738 3.548395 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271652 5.283892 4.287886 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261544 9.056705 8.683344 7.410347 6.424801 42 H 11.924512 12.923852 12.756461 11.548460 10.425897 43 H 11.052969 12.214989 12.322073 11.275185 10.009885 44 H 7.096860 8.254956 8.566857 7.787657 6.550978 45 H 5.418784 6.521224 6.821033 6.100102 4.907631 46 H 6.437412 7.422767 7.300718 6.143298 4.914368 47 H 6.772030 7.925772 8.079170 7.113910 5.803910 48 H 7.827755 8.929297 8.928940 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636811 6.471271 7.242274 7.251108 33 H 3.123103 3.608480 4.018154 4.037127 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203768 37 H 8.338179 9.148759 10.518070 11.161004 10.515357 38 H 10.058894 10.640911 12.026474 12.853654 12.385880 39 H 8.153811 8.194052 9.479229 10.610481 10.587439 40 H 5.895927 6.129909 7.470289 8.476709 8.315532 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870301 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320658 3.653172 4.737594 5.443677 5.226044 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188116 3.927909 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914231 0.000000 35 H 2.824332 7.117139 4.793906 3.491831 0.000000 36 H 7.844003 8.692568 8.555313 5.240098 5.202169 37 H 9.137862 8.320781 9.275923 5.648716 6.813207 38 H 11.038837 9.063653 10.896920 7.035363 8.940034 39 H 9.445049 7.327821 9.457091 5.023239 8.080637 40 H 7.124035 6.406695 7.537762 2.760478 5.623174 41 H 3.368442 5.282094 4.153962 3.166231 4.518356 42 H 3.389593 8.028336 4.804122 6.929048 6.056312 43 H 2.135144 8.044031 4.123775 6.554277 4.566894 44 H 2.794774 5.150980 2.700691 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019469 46 H 4.247886 7.381622 6.215941 2.660786 3.061638 47 H 4.429021 8.571898 6.826817 3.898463 2.516648 48 H 3.068107 7.874332 5.718271 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308857 0.000000 38 H 4.710677 2.458999 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814387 10.102520 7.348768 5.443099 42 H 11.085497 12.244303 13.925658 11.587180 9.496224 43 H 9.711948 11.159188 13.134126 11.549276 9.234254 44 H 6.034583 7.108891 9.064573 8.301796 6.104189 45 H 4.819497 5.519747 7.341631 6.672092 4.591766 46 H 5.809221 6.874063 8.448863 6.369904 4.033730 47 H 5.372340 6.959542 8.856135 7.532484 5.145947 48 H 6.701112 8.107869 9.919503 8.081772 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773788 0.000000 46 H 3.492222 6.400048 6.061612 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818019 48 H 3.550420 5.136697 4.551164 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152886857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 2809 2687. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000048 -0.000001029 -0.000000727 2 9 -0.000000020 -0.000000156 -0.000000138 3 9 0.000000892 0.000001374 0.000000561 4 8 0.000000244 0.000000396 0.000000053 5 7 -0.000000594 0.000000216 0.000000258 6 7 -0.000000648 0.000000305 0.000001129 7 7 -0.000000970 0.000000412 0.000001016 8 7 0.000000235 -0.000000435 -0.000000275 9 7 -0.000000209 -0.000000207 0.000000069 10 6 -0.000000840 0.000000827 0.000000912 11 6 -0.000000519 0.000000866 0.000000936 12 6 -0.000000410 -0.000000135 0.000000168 13 6 0.000000095 0.000000092 0.000000047 14 6 0.000000294 -0.000000264 -0.000000405 15 6 0.000000727 -0.000000102 -0.000000584 16 6 -0.000000138 -0.000000403 -0.000000538 17 6 -0.000000189 -0.000001016 -0.000000762 18 6 -0.000000173 -0.000000677 -0.000000342 19 6 -0.000000342 -0.000000211 -0.000000162 20 6 -0.000000147 -0.000000544 -0.000000409 21 6 -0.000000386 -0.000000851 -0.000000421 22 6 -0.000000466 -0.000000738 -0.000000332 23 6 -0.000000171 -0.000000372 -0.000000165 24 6 0.000000063 -0.000000070 -0.000000101 25 6 0.000000102 -0.000000186 -0.000000155 26 6 0.000000300 0.000000361 0.000000118 27 6 0.000000536 0.000000758 0.000000265 28 6 0.000000678 0.000000990 0.000000367 29 6 0.000000606 0.000000838 0.000000335 30 6 0.000000376 0.000000454 0.000000124 31 6 0.000000171 0.000000234 0.000000035 32 1 -0.000000986 0.000000746 0.000001269 33 1 -0.000000583 0.000000404 0.000000797 34 1 0.000000116 0.000000137 0.000000110 35 1 0.000000173 -0.000000420 -0.000000434 36 1 -0.000000344 -0.000001300 -0.000000875 37 1 -0.000000596 -0.000001143 -0.000000545 38 1 -0.000000649 -0.000000964 -0.000000389 39 1 0.000000233 0.000000226 0.000000024 40 1 0.000000309 0.000000039 -0.000000173 41 1 0.000000579 0.000000874 0.000000369 42 1 0.000000736 0.000001035 0.000000388 43 1 0.000000307 0.000000321 0.000000072 44 1 -0.000000486 -0.000000213 0.000000170 45 1 -0.000000514 -0.000000265 0.000000171 46 1 0.000000891 0.000000081 -0.000000471 47 1 0.000000875 -0.000000350 -0.000000841 48 1 0.000000890 0.000000065 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000041 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.46D-12 DEPred=-1.93D-12 R= 2.83D+00 Trust test= 2.83D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.56349932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.770671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973210 6.686268 2 9 0 -2.017048 10.803559 2.800266 3 9 0 2.367685 9.393042 -0.053800 4 8 0 1.083266 8.432205 4.456985 5 7 0 1.115171 11.191257 5.098500 6 7 0 2.098571 10.919101 5.979709 7 7 0 2.727758 12.578486 4.577366 8 7 0 -0.485001 7.382059 6.489161 9 7 0 3.758847 4.215548 11.981485 10 6 0 3.039446 11.775699 5.626269 11 6 0 1.508607 12.177248 4.271043 12 6 0 -0.112512 10.433355 5.107233 13 6 0 -0.056900 9.194243 4.173446 14 6 0 -1.349254 8.335517 4.372093 15 6 0 -1.353000 7.109451 3.452110 16 6 0 -1.469536 7.890085 5.802524 17 6 0 -2.182035 7.279770 8.045879 18 6 0 -0.861746 7.036278 7.768038 19 6 0 2.977920 4.697873 11.268852 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112221 6.373134 10.060942 22 6 0 0.817152 5.799506 10.912013 23 6 0 2.015258 5.289617 10.393450 24 6 0 2.268010 5.364675 9.017976 25 6 0 1.329349 5.937621 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174574 9.305665 1.964307 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521386 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984008 11.826398 6.150789 33 1 0 0.881832 12.566877 3.480834 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732090 7.071788 8.952312 37 1 0 -1.024531 6.785497 10.479747 38 1 0 0.627213 5.750511 11.978819 39 1 0 3.196438 4.971477 8.617813 40 1 0 1.520094 5.990610 7.108879 41 1 0 1.954791 8.699937 2.408056 42 1 0 0.430104 10.843366 -0.980664 43 1 0 -1.602562 11.481860 0.373419 44 1 0 -0.937598 11.088653 4.821836 45 1 0 -0.264822 10.108361 6.138165 46 1 0 -0.464709 6.500488 3.634452 47 1 0 -2.240779 6.497987 3.633350 48 1 0 -1.355307 7.415910 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899461 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431365 3.904227 5.598979 2.832830 0.000000 6 N 5.897995 5.201974 6.229327 3.087748 1.348211 7 N 7.617663 5.368579 5.632442 4.462118 2.190074 8 N 2.554128 5.259446 7.415673 2.773447 4.359412 9 N 9.344968 12.690849 13.175351 9.030894 10.150124 10 C 7.183261 5.873626 6.196087 4.046334 2.079170 11 C 6.594930 4.059612 5.214794 3.773703 1.345978 12 C 4.082272 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251364 17 C 1.713962 6.321453 9.527365 4.987029 5.904095 18 C 2.541439 6.340810 8.784344 4.085921 5.319631 19 C 8.185959 11.573506 12.272711 7.996029 9.149158 20 C 3.980823 7.627110 9.487870 4.765583 6.028475 21 C 4.697831 8.716332 10.843329 6.088784 7.024715 22 C 6.071532 9.943524 11.643312 6.976339 7.934527 23 C 6.761467 10.213691 11.229751 6.781303 7.979724 24 C 6.292359 9.306079 9.926470 5.622811 7.116206 25 C 4.977434 7.985132 8.984957 4.484009 6.091859 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158385 30 C 6.911246 2.342795 3.606130 4.791650 4.725794 31 C 5.591025 1.354064 4.064782 3.681010 3.695384 32 H 7.961161 6.948732 6.857889 4.775335 3.121048 33 H 6.793469 3.460631 4.977411 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193159 35 H 2.838204 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230841 10.606883 6.051085 6.828126 37 H 4.422072 8.723779 11.369346 6.590001 7.276459 38 H 6.770049 10.806074 12.691776 7.998590 8.785135 39 H 7.118074 9.748716 9.769030 5.809873 7.443312 40 H 4.919146 7.364781 7.974893 3.631080 5.590376 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984008 6.127527 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156932 2.309380 6.129585 3.357636 2.073869 45 H 3.483356 3.833427 6.766255 2.730056 2.039104 46 H 4.209357 4.649950 5.476543 2.608508 5.161663 47 H 3.466507 4.391131 6.573763 3.933046 5.952802 48 H 4.608317 3.474440 4.879195 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409654 6.401535 0.000000 9 N 9.149615 11.217080 7.629068 0.000000 10 C 1.320579 1.357134 5.698280 9.902637 0.000000 11 C 2.202393 1.319529 5.646978 11.309429 2.083590 12 C 2.426119 3.598539 3.370294 10.045094 3.464986 13 C 3.299057 4.401202 2.971501 10.015629 4.285087 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728484 6.915861 3.170397 10.356443 6.767158 16 C 4.683772 6.410881 1.303407 8.889195 5.954829 17 C 5.986433 8.013305 2.305159 7.757095 7.302860 18 C 5.199799 7.333553 1.377326 6.859996 6.501430 19 C 8.212914 10.341307 6.483990 1.162038 9.051970 20 C 5.586516 7.825189 2.460862 5.391117 6.800057 21 C 6.496913 8.754513 3.730217 4.829993 7.667271 22 C 7.223566 9.472737 4.874597 3.508028 8.282063 23 C 7.153959 9.352117 5.086559 2.591445 8.114446 24 C 6.333358 8.483482 4.247802 3.510765 7.293835 25 C 5.497788 7.681070 2.867047 4.833027 6.595686 26 C 4.046130 4.374283 4.428894 11.355116 4.672011 27 C 4.424975 4.466746 5.189293 11.529598 4.794662 28 C 5.516539 5.054135 6.538651 12.845462 5.653719 29 C 6.208657 5.531383 7.209827 13.931132 6.336007 30 C 5.945526 5.452614 6.688143 13.797032 6.243177 31 C 4.932886 4.895906 5.361837 12.574546 5.461992 32 H 2.099364 2.149293 6.311790 9.590243 1.081614 33 H 3.231099 2.147082 6.148220 12.258997 3.143907 34 H 3.201830 4.964695 1.937981 8.169619 4.325855 35 H 5.080487 6.137187 3.321331 10.944400 6.141040 36 H 6.853719 8.903585 3.348550 7.711438 8.154752 37 H 6.862272 9.081657 4.070842 5.633877 8.060662 38 H 8.054100 10.286644 5.833979 3.487585 9.081666 39 H 6.598419 8.626208 4.888258 3.493139 7.434476 40 H 5.089173 7.160107 2.518052 5.648465 6.162290 41 H 4.207382 4.510712 4.934045 10.724500 4.581886 42 H 7.157955 6.259517 8.283499 14.934049 7.164459 43 H 6.741333 6.134120 7.447121 14.706843 7.016196 44 H 3.253881 3.964115 4.089457 10.979834 4.115340 45 H 2.503604 4.182481 2.757608 9.222774 3.736341 46 H 5.620922 6.929862 2.987798 9.629763 6.638847 47 H 6.624319 7.908856 3.466986 10.530736 7.727014 48 H 6.082193 6.931856 4.177761 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370260 1.552563 0.000000 14 C 4.789204 2.543794 1.564304 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965327 2.519973 1.503001 2.479399 17 C 7.201078 4.781597 4.814265 3.912139 4.671084 18 C 6.654105 4.379654 4.269155 3.668532 4.344412 19 C 10.347428 8.967278 8.931532 8.917520 9.256027 20 C 7.363534 5.360690 5.283153 4.931260 5.474571 21 C 8.356899 6.405048 6.528731 6.143631 6.764493 22 C 9.233428 7.485473 7.595821 7.341336 7.878812 23 C 9.229302 7.676557 7.630753 7.540171 7.927115 24 C 8.337939 6.830251 6.598506 6.595054 6.865481 25 C 7.362413 5.630375 5.342177 5.233173 5.556335 26 C 3.298431 2.513576 1.523527 2.534455 2.996352 27 C 3.698459 3.578584 2.531648 3.620543 3.664088 28 C 4.368060 4.719047 3.806486 4.768241 4.659180 29 C 4.692147 5.078044 4.349579 5.121794 5.098811 30 C 4.377420 4.391278 3.848008 4.420006 4.640087 31 C 3.687253 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081243 2.861085 3.568696 4.865850 5.897355 34 H 4.335538 2.645418 1.922151 2.490587 3.086361 35 H 4.918216 2.741259 2.168082 1.093866 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670585 37 H 8.604404 6.557633 6.819663 6.309631 7.042764 38 H 10.074205 8.348348 8.558689 8.273509 8.858484 39 H 8.582909 7.287348 6.940344 7.071507 7.207830 40 H 6.806463 5.139064 4.622439 4.606706 4.783141 41 H 3.970074 3.816285 2.721735 3.860952 3.815910 42 H 5.524747 6.125768 5.433381 6.173121 6.063915 43 H 5.035316 5.072337 4.697070 5.094413 5.353371 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835097 4.710518 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761359 2.484649 3.718514 1.401197 26 C 3.860870 6.241346 5.754903 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755640 29 C 6.573442 8.982843 8.551299 12.920846 9.549411 30 C 5.867105 8.209152 7.960239 12.736003 9.093682 31 C 4.524968 6.847028 6.606920 11.493039 7.764081 32 H 6.734760 7.891976 7.003005 8.833043 7.088823 33 H 5.726391 7.627609 7.211637 11.268009 8.068063 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603487 2.937945 37 H 4.826443 2.740042 2.728141 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880756 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628218 13.939480 10.620299 43 H 6.511047 8.766984 8.659815 13.627684 9.867905 44 H 3.387557 5.143022 5.010749 9.886221 6.130932 45 H 2.546515 3.913568 3.528526 8.130972 4.476562 46 H 2.764271 4.797622 4.187032 8.566515 5.081473 47 H 2.690366 4.481635 4.391711 9.422108 5.575191 48 H 3.434141 5.704550 5.400856 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037086 7.928973 6.716755 27 C 8.706956 9.616775 9.374745 8.153604 7.066757 28 C 10.089818 11.000324 10.734776 9.492232 8.429257 29 C 10.846844 11.857047 11.718215 10.530606 9.386340 30 C 10.325541 11.435317 11.459013 10.365927 9.133224 31 C 8.970775 10.103979 10.188218 9.146913 7.882892 32 H 7.861710 8.307927 8.037764 7.274564 6.769188 33 H 9.091118 10.051066 10.100862 9.189840 8.135201 34 H 5.119828 6.011386 5.855898 4.737731 3.548386 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683343 7.410339 6.424793 42 H 11.924519 12.923858 12.756461 11.548453 10.425890 43 H 11.052978 12.214997 12.322074 11.275179 10.009879 44 H 7.096873 8.254967 8.566858 7.787647 6.550967 45 H 5.418800 6.521237 6.821034 6.100091 4.907618 46 H 6.437409 7.422765 7.300718 6.143302 4.914372 47 H 6.772022 7.925765 8.079168 7.113914 5.803915 48 H 7.827754 8.929295 8.928941 7.816093 6.534921 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471273 7.242276 7.251110 33 H 3.123096 3.608471 4.018144 4.037120 3.598048 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295106 8.311705 9.598270 10.022410 9.203770 37 H 8.338193 9.148772 10.518082 11.161018 10.515371 38 H 10.058905 10.640920 12.026484 12.853664 12.385891 39 H 8.153799 8.194039 9.479216 10.610468 10.587428 40 H 5.895912 6.129894 7.470274 8.476695 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730381 3.975650 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131594 5.426067 46 H 3.320657 3.653170 4.737592 5.443674 5.226041 47 H 4.006114 4.725823 5.640501 5.962566 5.409025 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956623 4.914227 0.000000 35 H 2.824333 7.117139 4.793905 3.491829 0.000000 36 H 7.844005 8.692573 8.555320 5.240098 5.202169 37 H 9.137877 8.320819 9.275956 5.648728 6.813213 38 H 11.038848 9.063686 10.896946 7.035372 8.940038 39 H 9.445038 7.327784 9.457064 5.023227 8.080633 40 H 7.124022 6.406655 7.537730 2.760459 5.623170 41 H 3.368442 5.282095 4.153952 3.166231 4.518356 42 H 3.389593 8.028338 4.804114 6.929047 6.056312 43 H 2.135144 8.044033 4.123773 6.554277 4.566895 44 H 2.794777 5.150979 2.700695 3.634143 2.571259 45 H 4.099361 4.583052 3.797436 2.546993 3.019470 46 H 4.247884 7.381622 6.215934 2.660785 3.061638 47 H 4.429021 8.571898 6.826814 3.898462 2.516649 48 H 3.068106 7.874334 5.718265 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308848 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348754 5.443082 42 H 11.085498 12.244316 13.925668 11.587168 9.496211 43 H 9.711950 11.159203 13.134138 11.549265 9.234242 44 H 6.034587 7.108914 9.064591 8.301779 6.104167 45 H 4.819503 5.519775 7.341650 6.672073 4.591741 46 H 5.809219 6.874059 8.448859 6.369911 4.033740 47 H 5.372335 6.959530 8.856125 7.532492 5.145959 48 H 6.701110 8.107867 9.919501 8.081776 5.695864 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966555 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773788 0.000000 46 H 3.492220 6.400045 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917824 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152072908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000014 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2854 2396. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000188 -0.000000983 -0.000000780 2 9 -0.000000013 -0.000000172 -0.000000100 3 9 0.000000948 0.000001355 0.000000521 4 8 0.000000253 0.000000249 0.000000229 5 7 -0.000000698 0.000000374 0.000000915 6 7 -0.000000663 0.000000374 0.000000328 7 7 -0.000000674 0.000001112 0.000001349 8 7 -0.000000134 -0.000000257 -0.000000505 9 7 -0.000000345 -0.000000136 -0.000000061 10 6 -0.000000818 0.000000445 0.000001165 11 6 -0.000000756 -0.000000054 0.000000620 12 6 -0.000000386 -0.000000026 0.000000252 13 6 0.000000055 0.000000213 0.000000013 14 6 0.000000236 -0.000000220 -0.000000331 15 6 0.000000795 -0.000000106 -0.000000535 16 6 0.000000392 -0.000000645 -0.000000357 17 6 -0.000000297 -0.000001021 -0.000000671 18 6 -0.000000028 -0.000000641 -0.000000618 19 6 -0.000000134 -0.000000312 0.000000035 20 6 -0.000000131 -0.000000573 -0.000000303 21 6 -0.000000433 -0.000000824 -0.000000448 22 6 -0.000000324 -0.000000780 -0.000000355 23 6 -0.000000259 -0.000000344 -0.000000140 24 6 0.000000038 -0.000000097 -0.000000051 25 6 0.000000089 -0.000000176 -0.000000273 26 6 0.000000252 0.000000348 0.000000126 27 6 0.000000504 0.000000748 0.000000332 28 6 0.000000641 0.000001000 0.000000431 29 6 0.000000619 0.000000850 0.000000267 30 6 0.000000364 0.000000444 0.000000150 31 6 0.000000241 0.000000218 0.000000080 32 1 -0.000000915 0.000000836 0.000001269 33 1 -0.000000633 0.000000498 0.000000665 34 1 0.000000200 0.000000202 -0.000000025 35 1 0.000000142 -0.000000414 -0.000000465 36 1 -0.000000354 -0.000001316 -0.000000809 37 1 -0.000000592 -0.000001104 -0.000000558 38 1 -0.000000633 -0.000000942 -0.000000371 39 1 0.000000231 0.000000199 0.000000025 40 1 0.000000259 0.000000036 -0.000000140 41 1 0.000000575 0.000000890 0.000000340 42 1 0.000000738 0.000001037 0.000000380 43 1 0.000000299 0.000000324 0.000000074 44 1 -0.000000527 -0.000000198 0.000000107 45 1 -0.000000540 -0.000000237 0.000000073 46 1 0.000000841 0.000000104 -0.000000495 47 1 0.000000864 -0.000000349 -0.000000844 48 1 0.000000898 0.000000067 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001355 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000048 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= -5.91D-12 DEPred=-5.77D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.52259964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.890478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973208 6.686265 2 9 0 -2.017049 10.803557 2.800267 3 9 0 2.367687 9.393047 -0.053799 4 8 0 1.083266 8.432204 4.456984 5 7 0 1.115169 11.191254 5.098503 6 7 0 2.098570 10.919094 5.979709 7 7 0 2.727753 12.578491 4.577378 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758848 4.215551 11.981486 10 6 0 3.039443 11.775697 5.626275 11 6 0 1.508604 12.177248 4.271049 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349253 8.335514 4.372090 15 6 0 -1.352998 7.109449 3.452106 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036277 7.768035 19 6 0 2.977921 4.697877 11.268852 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373151 10.060942 22 6 0 0.817161 5.799524 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268004 5.364660 9.017974 25 6 0 1.329342 5.937605 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282522 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809291 10.873660 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984004 11.826396 6.150797 33 1 0 0.881829 12.566881 3.480842 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964075 4.134456 36 1 0 -2.732089 7.071787 8.952310 37 1 0 -1.024517 6.785527 10.479748 38 1 0 0.627228 5.750543 11.978822 39 1 0 3.196426 4.971450 8.617810 40 1 0 1.520081 5.990582 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430105 10.843370 -0.980663 43 1 0 -1.602562 11.481862 0.373420 44 1 0 -0.937599 11.088651 4.821833 45 1 0 -0.264827 10.108359 6.138164 46 1 0 -0.464707 6.500486 3.634450 47 1 0 -2.240777 6.497985 3.633345 48 1 0 -1.355303 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431361 3.904227 5.598980 2.832830 0.000000 6 N 5.897991 5.201972 6.229323 3.087743 1.348211 7 N 7.617659 5.368581 5.632450 4.462121 2.190074 8 N 2.554128 5.259445 7.415673 2.773446 4.359411 9 N 9.344968 12.690846 13.175351 9.030893 10.150119 10 C 7.183258 5.873626 6.196089 4.046334 2.079170 11 C 6.594926 4.059612 5.214797 3.773704 1.345978 12 C 4.082270 3.014364 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599079 2.948702 5.046147 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321451 9.527364 4.987028 5.904090 18 C 2.541439 6.340808 8.784344 4.085920 5.319627 19 C 8.185959 11.573504 12.272712 7.996028 9.149153 20 C 3.980823 7.627108 9.487870 4.765582 6.028470 21 C 4.697831 8.716324 10.843324 6.088778 7.024699 22 C 6.071533 9.943517 11.643307 6.976334 7.934512 23 C 6.761467 10.213688 11.229752 6.781303 7.979719 24 C 6.292358 9.306082 9.926475 5.622816 7.116213 25 C 4.977433 7.985135 8.984962 4.484015 6.091868 26 C 5.256063 2.374137 3.622685 2.353699 3.021111 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827602 3.615557 2.348916 4.940199 5.158386 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681009 3.695384 32 H 7.961157 6.948732 6.857892 4.775335 3.121048 33 H 6.793466 3.460633 4.977417 4.253115 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193157 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723767 11.369336 6.589990 7.276433 38 H 6.770049 10.806064 12.691769 7.998582 8.785113 39 H 7.118073 9.748723 9.769039 5.809882 7.443327 40 H 4.919144 7.364789 7.974904 3.631094 5.590397 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861469 4.503951 2.591667 5.984007 6.127528 43 H 7.349190 2.553719 4.506499 5.761040 5.458656 44 H 4.156931 2.309376 6.129582 3.357636 2.073868 45 H 3.483352 3.833424 6.766256 2.730058 2.039104 46 H 4.209358 4.649951 5.476545 2.608508 5.161663 47 H 3.466510 4.391131 6.573763 3.933046 5.952801 48 H 4.608318 3.474441 4.879195 3.346272 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401534 0.000000 9 N 9.149608 11.217073 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202392 1.319530 5.646977 11.309423 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299054 4.401205 2.971501 10.015628 4.285087 14 C 4.598566 5.887867 2.477497 10.048368 5.715636 15 C 5.728480 6.915865 3.170396 10.356444 6.767157 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199793 7.333549 1.377326 6.859996 6.501424 19 C 8.212907 10.341301 6.483990 1.162038 9.051962 20 C 5.586509 7.825184 2.460863 5.391117 6.800050 21 C 6.496893 8.754492 3.730215 4.829993 7.667250 22 C 7.223547 9.472717 4.874596 3.508028 8.282042 23 C 7.153952 9.352111 5.086559 2.591445 8.114438 24 C 6.333364 8.483491 4.247803 3.510765 7.293843 25 C 5.497796 7.681081 2.867049 4.833027 6.595695 26 C 4.046127 4.374288 4.428893 11.355115 4.672012 27 C 4.424972 4.466753 5.189292 11.529598 4.794664 28 C 5.516536 5.054143 6.538650 12.845462 5.653721 29 C 6.208654 5.531390 7.209826 13.931132 6.336009 30 C 5.945525 5.452619 6.688143 13.797031 6.243179 31 C 4.932884 4.895910 5.361836 12.574545 5.461993 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148220 12.258992 3.143907 34 H 3.201824 4.964696 1.937981 8.169618 4.325852 35 H 5.080486 6.137189 3.321331 10.944400 6.141040 36 H 6.853713 8.903578 3.348550 7.711436 8.154745 37 H 6.862243 9.081626 4.070839 5.633877 8.060630 38 H 8.054075 10.286615 5.833978 3.487585 9.081636 39 H 6.598434 8.626228 4.888260 3.493139 7.434495 40 H 5.089194 7.160132 2.518055 5.648465 6.162315 41 H 4.207378 4.510720 4.934045 10.724501 4.581888 42 H 7.157953 6.259524 8.283498 14.934049 7.164462 43 H 6.741332 6.134125 7.447120 14.706841 7.016198 44 H 3.253882 3.964113 4.089458 10.979833 4.115340 45 H 2.503606 4.182481 2.757608 9.222774 3.736342 46 H 5.620918 6.929867 2.987797 9.629764 6.638847 47 H 6.624316 7.908859 3.466987 10.530739 7.727014 48 H 6.082188 6.931860 4.177760 11.319917 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543794 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347422 8.967276 8.931531 8.917520 9.256028 20 C 7.363529 5.360687 5.283152 4.931260 5.474572 21 C 8.356881 6.405036 6.528725 6.143629 6.764495 22 C 9.233411 7.485463 7.595815 7.341335 7.878814 23 C 9.229297 7.676555 7.630752 7.540171 7.927116 24 C 8.337946 6.830257 6.598510 6.595055 6.865480 25 C 7.362421 5.630383 5.342182 5.233175 5.556333 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768241 4.659180 29 C 4.692150 5.078043 4.349579 5.121793 5.098811 30 C 4.377423 4.391277 3.848007 4.420006 4.640087 31 C 3.687255 3.108496 2.562034 3.122625 3.617299 32 H 3.127963 4.450962 5.212204 6.617680 7.616830 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335537 2.645419 1.922152 2.490588 3.086362 35 H 4.918217 2.741259 2.168083 1.093867 2.154942 36 H 8.121786 5.739940 5.873585 4.948500 5.670587 37 H 8.604376 6.557614 6.819651 6.309626 7.042767 38 H 10.074181 8.348333 8.558680 8.273507 8.858487 39 H 8.582925 7.287361 6.940352 7.071510 7.207828 40 H 6.806484 5.139081 4.622451 4.606709 4.783137 41 H 3.970077 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125767 5.433380 6.173121 6.063915 43 H 5.035318 5.072336 4.697069 5.094412 5.353371 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920845 9.549410 30 C 5.867105 8.209151 7.960237 12.736002 9.093680 31 C 4.524968 6.847026 6.606918 11.493037 7.764079 32 H 6.734758 7.891969 7.002999 8.833034 7.088815 33 H 5.726392 7.627605 7.211634 11.268005 8.068059 34 H 2.449425 4.198628 3.183606 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628217 13.939479 10.620298 43 H 6.511046 8.766982 8.659813 13.627682 9.867903 44 H 3.387558 5.143021 5.010748 9.886220 6.130932 45 H 2.546514 3.913563 3.528524 8.130971 4.476561 46 H 2.764271 4.797623 4.187032 8.566516 5.081473 47 H 2.690367 4.481638 4.391713 9.422111 5.575194 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037085 7.928977 6.716760 27 C 8.706950 9.616769 9.374744 8.153609 7.066762 28 C 10.089812 11.000319 10.734776 9.492237 8.429262 29 C 10.846838 11.857042 11.718214 10.530611 9.386345 30 C 10.325535 11.435311 11.459012 10.365930 9.133228 31 C 8.970768 10.103972 10.188216 9.146917 7.882896 32 H 7.861686 8.307904 8.037755 7.274572 6.769198 33 H 9.091102 10.051051 10.100858 9.189848 8.135210 34 H 5.119822 6.011381 5.855897 4.737735 3.548392 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249267 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683343 7.410344 6.424799 42 H 11.924513 12.923852 12.756461 11.548458 10.425895 43 H 11.052971 12.214990 12.322073 11.275183 10.009883 44 H 7.096864 8.254959 8.566857 7.787654 6.550976 45 H 5.418788 6.521227 6.821033 6.100100 4.907628 46 H 6.437412 7.422767 7.300719 6.143300 4.914370 47 H 6.772029 7.925772 8.079171 7.113913 5.803912 48 H 7.827755 8.929297 8.928941 7.816092 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647198 5.636814 6.471276 7.242279 7.251112 33 H 3.123101 3.608476 4.018150 4.037125 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338182 9.148762 10.518072 11.161007 10.515360 38 H 10.058896 10.640912 12.026476 12.853656 12.385882 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895923 6.129905 7.470285 8.476705 8.315529 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912011 4.967090 4.035604 45 H 3.459160 4.487459 5.711462 6.131594 5.426065 46 H 3.320658 3.653171 4.737593 5.443676 5.226042 47 H 4.006114 4.725822 5.640501 5.962566 5.409025 48 H 2.663566 3.188117 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956621 4.914228 0.000000 35 H 2.824332 7.117139 4.793907 3.491831 0.000000 36 H 7.844004 8.692565 8.555315 5.240098 5.202169 37 H 9.137865 8.320784 9.275930 5.648719 6.813208 38 H 11.038839 9.063653 10.896924 7.035365 8.940035 39 H 9.445046 7.327805 9.457080 5.023235 8.080636 40 H 7.124031 6.406681 7.537751 2.760473 5.623173 41 H 3.368442 5.282097 4.153957 3.166231 4.518356 42 H 3.389593 8.028341 4.804120 6.929047 6.056312 43 H 2.135144 8.044035 4.123777 6.554277 4.566894 44 H 2.794773 5.150979 2.700692 3.634143 2.571259 45 H 4.099359 4.583054 3.797435 2.546995 3.019468 46 H 4.247885 7.381622 6.215939 2.660787 3.061638 47 H 4.429020 8.571898 6.826817 3.898463 2.516648 48 H 3.068106 7.874334 5.718269 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814389 10.102521 7.348764 5.443095 42 H 11.085498 12.244305 13.925659 11.587176 9.496221 43 H 9.711948 11.159191 13.134128 11.549273 9.234251 44 H 6.034586 7.108897 9.064578 8.301792 6.104184 45 H 4.819498 5.519754 7.341635 6.672087 4.591761 46 H 5.809221 6.874063 8.448863 6.369907 4.033734 47 H 5.372339 6.959540 8.856134 7.532488 5.145951 48 H 6.701112 8.107869 9.919503 8.081775 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966551 4.514994 0.000000 45 H 4.563340 7.190332 6.075222 1.773788 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989446 4.917824 4.818018 48 H 3.550421 5.136696 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153690833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000115 -0.000001011 -0.000000765 2 9 -0.000000043 -0.000000142 -0.000000145 3 9 0.000000864 0.000001382 0.000000576 4 8 0.000000160 0.000000391 0.000000120 5 7 -0.000000203 -0.000000085 0.000000349 6 7 -0.000000912 0.000000530 0.000001024 7 7 -0.000000696 0.000000441 0.000000761 8 7 0.000000114 -0.000000395 -0.000000257 9 7 -0.000000248 -0.000000176 0.000000033 10 6 -0.000000976 0.000000647 0.000001067 11 6 -0.000000879 0.000001008 0.000001157 12 6 -0.000000346 -0.000000027 0.000000190 13 6 0.000000156 -0.000000015 0.000000044 14 6 0.000000239 -0.000000286 -0.000000379 15 6 0.000000733 -0.000000101 -0.000000593 16 6 0.000000024 -0.000000429 -0.000000479 17 6 -0.000000165 -0.000001033 -0.000000682 18 6 -0.000000099 -0.000000663 -0.000000482 19 6 -0.000000179 -0.000000328 -0.000000014 20 6 -0.000000166 -0.000000555 -0.000000389 21 6 -0.000000405 -0.000000827 -0.000000423 22 6 -0.000000582 -0.000000681 -0.000000298 23 6 -0.000000195 -0.000000349 -0.000000211 24 6 0.000000077 -0.000000059 -0.000000211 25 6 0.000000076 -0.000000176 -0.000000197 26 6 0.000000310 0.000000377 0.000000112 27 6 0.000000514 0.000000762 0.000000288 28 6 0.000000745 0.000000961 0.000000336 29 6 0.000000579 0.000000857 0.000000337 30 6 0.000000353 0.000000466 0.000000136 31 6 0.000000215 0.000000206 0.000000004 32 1 -0.000000960 0.000000768 0.000001241 33 1 -0.000000569 0.000000440 0.000000774 34 1 0.000000133 0.000000176 0.000000031 35 1 0.000000180 -0.000000437 -0.000000433 36 1 -0.000000358 -0.000001305 -0.000000868 37 1 -0.000000590 -0.000001148 -0.000000542 38 1 -0.000000651 -0.000000969 -0.000000356 39 1 0.000000262 0.000000210 0.000000017 40 1 0.000000313 0.000000033 -0.000000151 41 1 0.000000573 0.000000875 0.000000366 42 1 0.000000739 0.000001037 0.000000378 43 1 0.000000307 0.000000323 0.000000065 44 1 -0.000000466 -0.000000240 0.000000182 45 1 -0.000000517 -0.000000246 0.000000129 46 1 0.000000884 0.000000086 -0.000000473 47 1 0.000000880 -0.000000347 -0.000000846 48 1 0.000000890 0.000000056 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000048 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= 3.05D-11 DEPred=-5.89D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.62289294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 -0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 -0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 -0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 -0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08212 A79 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A80 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D2 3.11785 -0.00000 0.00000 -0.00000 -0.00000 3.11784 D3 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 0.00000 0.00000 0.00000 0.00000 1.23882 D6 -0.86957 -0.00000 0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 0.00000 0.00000 0.00000 0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00001 0.00001 -0.00506 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0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.236255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973209 6.686267 2 9 0 -2.017049 10.803559 2.800266 3 9 0 2.367685 9.393042 -0.053800 4 8 0 1.083265 8.432205 4.456985 5 7 0 1.115171 11.191255 5.098502 6 7 0 2.098569 10.919099 5.979712 7 7 0 2.727761 12.578482 4.577367 8 7 0 -0.485002 7.382059 6.489160 9 7 0 3.758849 4.215551 11.981486 10 6 0 3.039447 11.775695 5.626271 11 6 0 1.508608 12.177247 4.271045 12 6 0 -0.112513 10.433355 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335517 4.372093 15 6 0 -1.353001 7.109451 3.452109 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182035 7.279768 8.045879 18 6 0 -0.861746 7.036278 7.768037 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112221 6.373133 10.060942 22 6 0 0.817152 5.799506 10.912013 23 6 0 2.015259 5.289619 10.393450 24 6 0 2.268012 5.364678 9.017977 25 6 0 1.329350 5.937623 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521386 0.047564 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984008 11.826392 6.150792 33 1 0 0.881834 12.566877 3.480836 34 1 0 0.929522 8.011450 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732091 7.071787 8.952311 37 1 0 -1.024532 6.785495 10.479746 38 1 0 0.627213 5.750511 11.978819 39 1 0 3.196440 4.971481 8.617814 40 1 0 1.520096 5.990613 7.108879 41 1 0 1.954790 8.699937 2.408056 42 1 0 0.430104 10.843366 -0.980664 43 1 0 -1.602562 11.481861 0.373418 44 1 0 -0.937597 11.088654 4.821835 45 1 0 -0.264824 10.108361 6.138165 46 1 0 -0.464710 6.500489 3.634451 47 1 0 -2.240780 6.497987 3.633350 48 1 0 -1.355308 7.415910 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899462 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431365 3.904228 5.598980 2.832829 0.000000 6 N 5.897993 5.201975 6.229329 3.087748 1.348211 7 N 7.617663 5.368581 5.632441 4.462116 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690849 13.175350 9.030893 10.150121 10 C 7.183260 5.873627 6.196088 4.046332 2.079169 11 C 6.594931 4.059614 5.214796 3.773703 1.345978 12 C 4.082273 3.014366 5.819784 2.420188 1.442809 13 C 4.030446 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714104 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321454 9.527365 4.987029 5.904095 18 C 2.541439 6.340811 8.784344 4.085921 5.319630 19 C 8.185959 11.573507 12.272711 7.996029 9.149155 20 C 3.980823 7.627111 9.487870 4.765583 6.028473 21 C 4.697830 8.716333 10.843329 6.088784 7.024714 22 C 6.071532 9.943525 11.643311 6.976339 7.934525 23 C 6.761467 10.213691 11.229751 6.781303 7.979721 24 C 6.292359 9.306079 9.926469 5.622810 7.116202 25 C 4.977434 7.985132 8.984956 4.484008 6.091856 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911247 2.342795 3.606130 4.791650 4.725796 31 C 5.591026 1.354064 4.064782 3.681010 3.695385 32 H 7.961160 6.948733 6.857890 4.775333 3.121048 33 H 6.793471 3.460634 4.977413 4.253112 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838204 2.280771 6.221134 3.353831 4.118530 36 H 2.449561 7.230842 10.606883 6.051085 6.828125 37 H 4.422072 8.723780 11.369346 6.590001 7.276458 38 H 6.770049 10.806075 12.691776 7.998591 8.785133 39 H 7.118074 9.748716 9.769029 5.809872 7.443308 40 H 4.919146 7.364780 7.974892 3.631079 5.590372 41 H 6.557861 4.511603 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349193 2.553719 4.506499 5.761040 5.458657 44 H 4.156934 2.309380 6.129585 3.357636 2.073869 45 H 3.483357 3.833427 6.766255 2.730057 2.039104 46 H 4.209357 4.649950 5.476543 2.608508 5.161663 47 H 3.466506 4.391132 6.573763 3.933046 5.952802 48 H 4.608316 3.474440 4.879196 3.346273 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401532 0.000000 9 N 9.149611 11.217073 7.629068 0.000000 10 C 1.320579 1.357134 5.698276 9.902630 0.000000 11 C 2.202393 1.319529 5.646976 11.309425 2.083590 12 C 2.426118 3.598539 3.370294 10.045093 3.464985 13 C 3.299058 4.401201 2.971501 10.015629 4.285087 14 C 4.598568 5.887865 2.477497 10.048368 5.715635 15 C 5.728484 6.915860 3.170397 10.356444 6.767157 16 C 4.683770 6.410880 1.303407 8.889195 5.954827 17 C 5.986430 8.013304 2.305159 7.757096 7.302858 18 C 5.199796 7.333551 1.377326 6.859996 6.501426 19 C 8.212910 10.341301 6.483990 1.162038 9.051963 20 C 5.586512 7.825186 2.460863 5.391117 6.800052 21 C 6.496910 8.754510 3.730217 4.829993 7.667267 22 C 7.223562 9.472733 4.874598 3.508028 8.282058 23 C 7.153954 9.352112 5.086559 2.591445 8.114440 24 C 6.333353 8.483475 4.247802 3.510765 7.293828 25 C 5.497783 7.681064 2.867047 4.833027 6.595679 26 C 4.046131 4.374283 4.428894 11.355115 4.672011 27 C 4.424977 4.466746 5.189292 11.529598 4.794663 28 C 5.516542 5.054136 6.538651 12.845461 5.653720 29 C 6.208659 5.531384 7.209827 13.931132 6.336009 30 C 5.945529 5.452616 6.688143 13.797032 6.243179 31 C 4.932887 4.895907 5.361837 12.574546 5.461993 32 H 2.099364 2.149293 6.311786 9.590234 1.081614 33 H 3.231099 2.147082 6.148219 12.258993 3.143907 34 H 3.201829 4.964692 1.937980 8.169619 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853717 8.903584 3.348550 7.711438 8.154749 37 H 6.862270 9.081656 4.070842 5.633877 8.060660 38 H 8.054097 10.286641 5.833980 3.487585 9.081662 39 H 6.598413 8.626200 4.888258 3.493140 7.434467 40 H 5.089167 7.160100 2.518052 5.648465 6.162283 41 H 4.207384 4.510711 4.934045 10.724500 4.581886 42 H 7.157957 6.259519 8.283498 14.934049 7.164461 43 H 6.741335 6.134123 7.447122 14.706842 7.016199 44 H 3.253880 3.964115 4.089457 10.979834 4.115340 45 H 2.503603 4.182481 2.757608 9.222774 3.736340 46 H 5.620922 6.929860 2.987799 9.629765 6.638845 47 H 6.624319 7.908855 3.466987 10.530738 7.727013 48 H 6.082193 6.931856 4.177762 11.319919 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877245 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201077 4.781598 4.814265 3.912139 4.671084 18 C 6.654104 4.379654 4.269154 3.668531 4.344412 19 C 10.347424 8.967277 8.931532 8.917521 9.256028 20 C 7.363532 5.360689 5.283153 4.931260 5.474571 21 C 8.356897 6.405048 6.528732 6.143631 6.764493 22 C 9.233425 7.485473 7.595821 7.341337 7.878813 23 C 9.229299 7.676557 7.630753 7.540171 7.927116 24 C 8.337935 6.830250 6.598506 6.595054 6.865483 25 C 7.362409 5.630374 5.342176 5.233173 5.556336 26 C 3.298433 2.513576 1.523527 2.534455 2.996352 27 C 3.698460 3.578584 2.531648 3.620543 3.664088 28 C 4.368062 4.719047 3.806486 4.768241 4.659180 29 C 4.692150 5.078044 4.349579 5.121794 5.098811 30 C 4.377423 4.391279 3.848008 4.420007 4.640087 31 C 3.687256 3.108498 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081243 2.861085 3.568696 4.865851 5.897356 34 H 4.335536 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741259 2.168083 1.093866 2.154942 36 H 8.121792 5.739944 5.873586 4.948500 5.670584 37 H 8.604403 6.557634 6.819663 6.309631 7.042764 38 H 10.074203 8.348348 8.558689 8.273509 8.858484 39 H 8.582904 7.287346 6.940343 7.071508 7.207832 40 H 6.806458 5.139062 4.622438 4.606706 4.783142 41 H 3.970075 3.816286 2.721735 3.860952 3.815910 42 H 5.524750 6.125768 5.433381 6.173122 6.063915 43 H 5.035319 5.072338 4.697070 5.094413 5.353371 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238081 2.825263 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982844 8.551299 12.920846 9.549411 30 C 5.867106 8.209153 7.960239 12.736003 9.093682 31 C 4.524969 6.847029 6.606920 11.493039 7.764081 32 H 6.734757 7.891973 7.003001 8.833035 7.088817 33 H 5.726392 7.627610 7.211636 11.268006 8.068061 34 H 2.449423 4.198628 3.183606 7.107945 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699479 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740041 2.728142 4.582628 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628218 13.939479 10.620299 43 H 6.511048 8.766985 8.659815 13.627684 9.867905 44 H 3.387558 5.143024 5.010749 9.886221 6.130933 45 H 2.546515 3.913568 3.528526 8.130972 4.476562 46 H 2.764271 4.797622 4.187032 8.566516 5.081474 47 H 2.690367 4.481634 4.391711 9.422109 5.575192 48 H 3.434142 5.704550 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037220 9.080052 9.037086 7.928973 6.716755 27 C 8.706956 9.616774 9.374744 8.153604 7.066756 28 C 10.089818 11.000324 10.734775 9.492231 8.429256 29 C 10.846844 11.857047 11.718215 10.530606 9.386339 30 C 10.325542 11.435318 11.459013 10.365926 9.133224 31 C 8.970775 10.103979 10.188218 9.146913 7.882892 32 H 7.861705 8.307921 8.037756 7.274555 6.769180 33 H 9.091117 10.051064 10.100860 9.189837 8.135198 34 H 5.119828 6.011386 5.855898 4.737731 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271653 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410338 6.424792 42 H 11.924519 12.923858 12.756461 11.548452 10.425890 43 H 11.052978 12.214997 12.322074 11.275179 10.009879 44 H 7.096874 8.254968 8.566858 7.787646 6.550967 45 H 5.418800 6.521237 6.821034 6.100091 4.907617 46 H 6.437410 7.422766 7.300720 6.143304 4.914374 47 H 6.772023 7.925766 8.079169 7.113916 5.803916 48 H 7.827754 8.929296 8.928942 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636812 6.471275 7.242278 7.251112 33 H 3.123098 3.608472 4.018146 4.037122 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295106 8.311705 9.598270 10.022410 9.203771 37 H 8.338193 9.148772 10.518083 11.161018 10.515372 38 H 10.058905 10.640920 12.026484 12.853665 12.385892 39 H 8.153798 8.194038 9.479215 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315519 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730380 3.975649 4.912014 4.967093 4.035607 45 H 3.459160 4.487458 5.711462 6.131595 5.426067 46 H 3.320656 3.653169 4.737591 5.443674 5.226041 47 H 4.006114 4.725823 5.640501 5.962566 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107734 4.159383 0.000000 34 H 4.433068 4.956620 4.914226 0.000000 35 H 2.824333 7.117138 4.793907 3.491829 0.000000 36 H 7.844006 8.692570 8.555321 5.240098 5.202169 37 H 9.137877 8.320815 9.275956 5.648728 6.813213 38 H 11.038849 9.063681 10.896944 7.035372 8.940038 39 H 9.445037 7.327773 9.457060 5.023227 8.080633 40 H 7.124021 6.406646 7.537727 2.760457 5.623170 41 H 3.368442 5.282094 4.153953 3.166231 4.518356 42 H 3.389593 8.028340 4.804117 6.929047 6.056313 43 H 2.135144 8.044036 4.123776 6.554277 4.566896 44 H 2.794777 5.150979 2.700695 3.634143 2.571260 45 H 4.099361 4.583052 3.797436 2.546993 3.019469 46 H 4.247884 7.381620 6.215935 2.660786 3.061638 47 H 4.429021 8.571896 6.826816 3.898462 2.516649 48 H 3.068106 7.874334 5.718267 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458998 0.000000 39 H 6.298464 4.957222 4.301648 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814399 10.102528 7.348753 5.443081 42 H 11.085499 12.244316 13.925668 11.587167 9.496210 43 H 9.711951 11.159204 13.134138 11.549265 9.234242 44 H 6.034589 7.108916 9.064591 8.301778 6.104166 45 H 4.819503 5.519776 7.341650 6.672072 4.591740 46 H 5.809219 6.874059 8.448860 6.369913 4.033742 47 H 5.372335 6.959530 8.856125 7.532494 5.145961 48 H 6.701110 8.107867 9.919502 8.081778 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966554 4.514998 0.000000 45 H 4.563338 7.190333 6.075224 1.773787 0.000000 46 H 3.492219 6.400044 6.061610 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152263096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3075 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 755. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000145 -0.000000992 -0.000000748 2 9 -0.000000010 -0.000000184 -0.000000083 3 9 0.000000957 0.000001352 0.000000517 4 8 0.000000290 0.000000288 0.000000154 5 7 -0.000001027 0.000000698 0.000000952 6 7 -0.000000446 0.000000100 0.000000261 7 7 -0.000000985 0.000001154 0.000001627 8 7 -0.000000012 -0.000000326 -0.000000432 9 7 -0.000000275 -0.000000195 0.000000007 10 6 -0.000000633 0.000000626 0.000001087 11 6 -0.000000415 -0.000000281 0.000000308 12 6 -0.000000460 -0.000000040 0.000000262 13 6 0.000000038 0.000000252 -0.000000007 14 6 0.000000282 -0.000000191 -0.000000372 15 6 0.000000786 -0.000000092 -0.000000526 16 6 0.000000221 -0.000000595 -0.000000464 17 6 -0.000000279 -0.000001029 -0.000000710 18 6 -0.000000085 -0.000000645 -0.000000486 19 6 -0.000000275 -0.000000195 -0.000000102 20 6 -0.000000122 -0.000000572 -0.000000322 21 6 -0.000000408 -0.000000825 -0.000000460 22 6 -0.000000307 -0.000000793 -0.000000357 23 6 -0.000000229 -0.000000371 -0.000000125 24 6 0.000000032 -0.000000099 -0.000000031 25 6 0.000000082 -0.000000192 -0.000000210 26 6 0.000000253 0.000000354 0.000000132 27 6 0.000000502 0.000000758 0.000000309 28 6 0.000000595 0.000001019 0.000000448 29 6 0.000000645 0.000000832 0.000000273 30 6 0.000000382 0.000000434 0.000000148 31 6 0.000000233 0.000000222 0.000000094 32 1 -0.000000957 0.000000829 0.000001276 33 1 -0.000000607 0.000000447 0.000000717 34 1 0.000000194 0.000000155 0.000000048 35 1 0.000000131 -0.000000399 -0.000000470 36 1 -0.000000333 -0.000001310 -0.000000841 37 1 -0.000000585 -0.000001096 -0.000000556 38 1 -0.000000625 -0.000000935 -0.000000391 39 1 0.000000210 0.000000200 0.000000033 40 1 0.000000264 0.000000033 -0.000000165 41 1 0.000000586 0.000000883 0.000000345 42 1 0.000000736 0.000001035 0.000000391 43 1 0.000000298 0.000000323 0.000000080 44 1 -0.000000548 -0.000000194 0.000000089 45 1 -0.000000568 -0.000000266 0.000000134 46 1 0.000000855 0.000000094 -0.000000490 47 1 0.000000862 -0.000000345 -0.000000836 48 1 0.000000901 0.000000074 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000064 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.32D-11 DEPred=-9.24D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.12254543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.894002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686265 2 9 0 -2.017048 10.803556 2.800267 3 9 0 2.367689 9.393049 -0.053798 4 8 0 1.083267 8.432204 4.456984 5 7 0 1.115168 11.191255 5.098504 6 7 0 2.098571 10.919093 5.979707 7 7 0 2.727749 12.578496 4.577381 8 7 0 -0.485001 7.382054 6.489157 9 7 0 3.758847 4.215550 11.981486 10 6 0 3.039441 11.775700 5.626275 11 6 0 1.508601 12.177250 4.271050 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056900 9.194241 4.173445 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352996 7.109448 3.452106 16 6 0 -1.469536 7.890080 5.802521 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697875 11.268852 20 6 0 0.125391 6.445013 8.681238 21 6 0 -0.112209 6.373158 10.060943 22 6 0 0.817164 5.799531 10.912015 23 6 0 2.015258 5.289618 10.393449 24 6 0 2.268000 5.364651 9.017972 25 6 0 1.329339 5.937597 8.174887 26 6 0 0.057231 9.651101 2.724519 27 6 0 1.174576 9.305667 1.964307 28 6 0 1.282523 9.740936 0.652593 29 6 0 0.310025 10.521391 0.047567 30 6 0 -0.809290 10.873660 0.794004 31 6 0 -0.914874 10.437469 2.104077 32 1 0 3.984002 11.826400 6.150797 33 1 0 0.881824 12.566883 3.480844 34 1 0 0.929525 8.011448 5.323502 35 1 0 -2.212378 8.964073 4.134455 36 1 0 -2.732088 7.071787 8.952310 37 1 0 -1.024510 6.785542 10.479749 38 1 0 0.627234 5.750557 11.978824 39 1 0 3.196419 4.971435 8.617808 40 1 0 1.520075 5.990568 7.108872 41 1 0 1.954793 8.699940 2.408056 42 1 0 0.430106 10.843372 -0.980662 43 1 0 -1.602562 11.481862 0.373421 44 1 0 -0.937600 11.088650 4.821833 45 1 0 -0.264828 10.108358 6.138165 46 1 0 -0.464705 6.500486 3.634450 47 1 0 -2.240776 6.497983 3.633344 48 1 0 -1.355301 7.415908 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899457 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787496 0.000000 5 N 5.431360 3.904226 5.598979 2.832830 0.000000 6 N 5.897991 5.201971 6.229319 3.087741 1.348211 7 N 7.617658 5.368579 5.632453 4.462125 2.190075 8 N 2.554129 5.259444 7.415673 2.773447 4.359411 9 N 9.344968 12.690846 13.175352 9.030893 10.150120 10 C 7.183257 5.873625 6.196088 4.046335 2.079170 11 C 6.594925 4.059611 5.214798 3.773705 1.345978 12 C 4.082268 3.014364 5.819784 2.420189 1.442809 13 C 4.030444 2.884041 4.877268 1.400384 2.493499 14 C 2.843845 3.001302 5.875587 2.435920 3.841394 15 C 3.714106 3.809500 5.599080 2.948701 5.046147 16 C 1.736434 4.219198 7.160983 2.936182 4.251362 17 C 1.713962 6.321449 9.527364 4.987028 5.904090 18 C 2.541439 6.340807 8.784344 4.085920 5.319627 19 C 8.185959 11.573503 12.272712 7.996028 9.149154 20 C 3.980823 7.627107 9.487870 4.765582 6.028470 21 C 4.697831 8.716321 10.843322 6.088776 7.024693 22 C 6.071533 9.943514 11.643305 6.976331 7.934507 23 C 6.761467 10.213688 11.229752 6.781303 7.979719 24 C 6.292358 9.306083 9.926477 5.622818 7.116219 25 C 4.977433 7.985137 8.984965 4.484018 6.091874 26 C 5.256063 2.374137 3.622685 2.353699 3.021110 27 C 6.417410 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679482 29 C 7.827602 3.615557 2.348916 4.940199 5.158385 30 C 6.911244 2.342795 3.606130 4.791649 4.725793 31 C 5.591023 1.354064 4.064782 3.681009 3.695383 32 H 7.961157 6.948731 6.857890 4.775336 3.121048 33 H 6.793464 3.460632 4.977420 4.253117 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280769 6.221133 3.353831 4.118530 36 H 2.449562 7.230837 10.606883 6.051084 6.828119 37 H 4.422073 8.723761 11.369332 6.589986 7.276423 38 H 6.770050 10.806060 12.691766 7.998579 8.785106 39 H 7.118073 9.748726 9.769044 5.809887 7.443337 40 H 4.919143 7.364792 7.974909 3.631101 5.590409 41 H 6.557861 4.511603 2.590678 2.242621 3.761665 42 H 8.861469 4.503951 2.591667 5.984007 6.127527 43 H 7.349189 2.553719 4.506500 5.761039 5.458655 44 H 4.156930 2.309375 6.129582 3.357636 2.073868 45 H 3.483350 3.833423 6.766256 2.730059 2.039105 46 H 4.209358 4.649951 5.476546 2.608508 5.161663 47 H 3.466511 4.391130 6.573763 3.933046 5.952801 48 H 4.608319 3.474441 4.879194 3.346271 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261858 0.000000 8 N 4.409652 6.401536 0.000000 9 N 9.149610 11.217077 7.629068 0.000000 10 C 1.320579 1.357134 5.698279 9.902632 0.000000 11 C 2.202392 1.319530 5.646977 11.309425 2.083591 12 C 2.426119 3.598539 3.370294 10.045092 3.464987 13 C 3.299053 4.401206 2.971501 10.015628 4.285088 14 C 4.598565 5.887868 2.477496 10.048367 5.715637 15 C 5.728479 6.915866 3.170396 10.356443 6.767158 16 C 4.683769 6.410882 1.303407 8.889194 5.954828 17 C 5.986428 8.013298 2.305159 7.757095 7.302854 18 C 5.199794 7.333550 1.377326 6.859996 6.501426 19 C 8.212908 10.341304 6.483990 1.162038 9.051965 20 C 5.586510 7.825185 2.460863 5.391117 6.800052 21 C 6.496889 8.754487 3.730215 4.829993 7.667245 22 C 7.223544 9.472713 4.874596 3.508028 8.282038 23 C 7.153953 9.352114 5.086559 2.591445 8.114441 24 C 6.333371 8.483501 4.247803 3.510765 7.293852 25 C 5.497803 7.681091 2.867049 4.833027 6.595705 26 C 4.046124 4.374289 4.428893 11.355114 4.672011 27 C 4.424968 4.466756 5.189292 11.529598 4.794663 28 C 5.516532 5.054145 6.538650 12.845462 5.653719 29 C 6.208651 5.531391 7.209826 13.931132 6.336008 30 C 5.945522 5.452619 6.688142 13.797031 6.243177 31 C 4.932881 4.895910 5.361836 12.574544 5.461992 32 H 2.099364 2.149293 6.311790 9.590238 1.081614 33 H 3.231098 2.147082 6.148220 12.258994 3.143907 34 H 3.201823 4.964699 1.937982 8.169617 4.325854 35 H 5.080486 6.137189 3.321331 10.944400 6.141041 36 H 6.853714 8.903576 3.348550 7.711436 8.154745 37 H 6.862234 9.081614 4.070837 5.633878 8.060620 38 H 8.054067 10.286607 5.833977 3.487586 9.081628 39 H 6.598446 8.626244 4.888260 3.493139 7.434510 40 H 5.089207 7.160149 2.518057 5.648465 6.162331 41 H 4.207374 4.510723 4.934046 10.724501 4.581887 42 H 7.157949 6.259525 8.283498 14.934049 7.164460 43 H 6.741330 6.134124 7.447120 14.706841 7.016196 44 H 3.253883 3.964112 4.089458 10.979834 4.115340 45 H 2.503608 4.182481 2.757609 9.222774 3.736343 46 H 5.620917 6.929870 2.987797 9.629763 6.638848 47 H 6.624315 7.908861 3.466986 10.530739 7.727015 48 H 6.082186 6.931862 4.177760 11.319917 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789204 2.543793 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814263 3.912139 4.671086 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931531 8.917520 9.256028 20 C 7.363530 5.360687 5.283151 4.931260 5.474571 21 C 8.356876 6.405031 6.528722 6.143628 6.764496 22 C 9.233407 7.485459 7.595813 7.341334 7.878815 23 C 9.229298 7.676555 7.630752 7.540171 7.927116 24 C 8.337953 6.830261 6.598512 6.595056 6.865479 25 C 7.362429 5.630388 5.342184 5.233175 5.556332 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578583 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806485 4.768240 4.659180 29 C 4.692149 5.078042 4.349578 5.121793 5.098811 30 C 4.377421 4.391277 3.848007 4.420005 4.640087 31 C 3.687254 3.108495 2.562034 3.122625 3.617300 32 H 3.127963 4.450962 5.212204 6.617681 7.616831 33 H 1.081244 2.861085 3.568699 4.865852 5.897359 34 H 4.335538 2.645419 1.922152 2.490589 3.086363 35 H 4.918216 2.741259 2.168083 1.093867 2.154941 36 H 8.121785 5.739939 5.873584 4.948500 5.670587 37 H 8.604366 6.557605 6.819646 6.309625 7.042768 38 H 10.074173 8.348327 8.558676 8.273506 8.858488 39 H 8.582937 7.287367 6.940356 7.071511 7.207826 40 H 6.806497 5.139090 4.622457 4.606711 4.783134 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524750 6.125766 5.433380 6.173121 6.063915 43 H 5.035316 5.072335 4.697069 5.094412 5.353371 44 H 2.733553 1.091619 2.187424 2.819839 4.228800 45 H 3.303253 1.091623 2.176917 2.727265 4.170429 46 H 6.043579 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171882 1.093110 48 H 5.861843 4.238080 2.825262 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027641 2.501791 3.716788 1.401857 22 C 5.975477 4.404661 3.772650 2.451498 2.423130 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941198 3.761912 2.452557 2.423085 25 C 4.156202 3.761357 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235785 6.555913 10.538423 7.375723 28 C 6.125459 8.527670 7.908387 11.874839 8.755639 29 C 6.573441 8.982842 8.551298 12.920845 9.549410 30 C 5.867104 8.209150 7.960237 12.736001 9.093680 31 C 4.524967 6.847026 6.606917 11.493037 7.764078 32 H 6.734759 7.891970 7.003001 8.833038 7.088818 33 H 5.726391 7.627603 7.211633 11.268006 8.068059 34 H 2.449425 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826439 2.740046 2.728141 4.582628 2.161683 38 H 6.864454 5.069373 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775245 4.030586 2.683481 4.593670 2.150349 41 H 4.889202 7.135492 6.279334 9.776350 6.912613 42 H 7.638202 10.049923 9.628216 13.939479 10.620298 43 H 6.511046 8.766981 8.659812 13.627682 9.867902 44 H 3.387558 5.143020 5.010748 9.886220 6.130931 45 H 2.546514 3.913562 3.528523 8.130971 4.476560 46 H 2.764270 4.797624 4.187032 8.566515 5.081473 47 H 2.690367 4.481639 4.391714 9.422110 5.575194 48 H 3.434141 5.704552 5.400857 10.235450 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037210 9.080043 9.037085 7.928979 6.716762 27 C 8.706948 9.616767 9.374744 8.153611 7.066764 28 C 10.089810 11.000317 10.734776 9.492239 8.429264 29 C 10.846835 11.857040 11.718214 10.530613 9.386347 30 C 10.325532 11.435309 11.459011 10.365932 9.133230 31 C 8.970765 10.103970 10.188216 9.146919 7.882898 32 H 7.861682 8.307901 8.037759 7.274583 6.769209 33 H 9.091096 10.051046 10.100859 9.189854 8.135217 34 H 5.119819 6.011379 5.855897 4.737737 3.548395 35 H 6.800501 8.070178 8.399377 7.541775 6.166718 36 H 2.929320 4.249267 5.271651 5.283891 4.287886 37 H 1.085243 2.133269 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143789 1.084240 41 H 8.261543 9.056704 8.683343 7.410347 6.424802 42 H 11.924511 12.923850 12.756460 11.548460 10.425897 43 H 11.052968 12.214988 12.322072 11.275184 10.009885 44 H 7.096859 8.254956 8.566857 7.787658 6.550980 45 H 5.418783 6.521223 6.821033 6.100104 4.907633 46 H 6.437413 7.422768 7.300719 6.143298 4.914368 47 H 6.772032 7.925774 8.079170 7.113911 5.803910 48 H 7.827756 8.929297 8.928941 7.816091 6.534918 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647197 5.636813 6.471275 7.242277 7.251110 33 H 3.123102 3.608478 4.018152 4.037126 3.598053 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758814 4.037040 4.994119 5.048804 4.095582 36 H 7.295104 8.311704 9.598269 10.022409 9.203768 37 H 8.338177 9.148757 10.518068 11.161002 10.515355 38 H 10.058892 10.640909 12.026472 12.853652 12.385878 39 H 8.153811 8.194052 9.479229 10.610481 10.587439 40 H 5.895928 6.129910 7.470290 8.476710 8.315533 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410902 3.870301 3.381194 2.164873 1.084472 44 H 2.730378 3.975647 4.912010 4.967089 4.035603 45 H 3.459160 4.487458 5.711462 6.131593 5.426065 46 H 3.320658 3.653172 4.737594 5.443677 5.226043 47 H 4.006114 4.725823 5.640501 5.962566 5.409024 48 H 2.663566 3.188116 3.927909 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956622 4.914230 0.000000 35 H 2.824332 7.117140 4.793906 3.491831 0.000000 36 H 7.844003 8.692565 8.555313 5.240098 5.202170 37 H 9.137859 8.320774 9.275919 5.648715 6.813206 38 H 11.038835 9.063645 10.896916 7.035362 8.940034 39 H 9.445049 7.327822 9.457091 5.023239 8.080637 40 H 7.124035 6.406699 7.537763 2.760480 5.623175 41 H 3.368442 5.282097 4.153960 3.166231 4.518356 42 H 3.389593 8.028339 4.804121 6.929047 6.056311 43 H 2.135144 8.044033 4.123776 6.554277 4.566893 44 H 2.794772 5.150979 2.700691 3.634144 2.571259 45 H 4.099358 4.583055 3.797435 2.546996 3.019468 46 H 4.247886 7.381623 6.215940 2.660786 3.061639 47 H 4.429020 8.571899 6.826817 3.898464 2.516648 48 H 3.068107 7.874334 5.718270 3.755437 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308859 0.000000 38 H 4.710677 2.459000 0.000000 39 H 6.298458 4.957222 4.301647 0.000000 40 H 4.759012 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814385 10.102518 7.348769 5.443101 42 H 11.085497 12.244301 13.925656 11.587180 9.496225 43 H 9.711948 11.159186 13.134124 11.549276 9.234255 44 H 6.034585 7.108889 9.064572 8.301798 6.104191 45 H 4.819497 5.519744 7.341628 6.672094 4.591770 46 H 5.809221 6.874064 8.448864 6.369905 4.033730 47 H 5.372340 6.959544 8.856137 7.532484 5.145946 48 H 6.701113 8.107870 9.919504 8.081773 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966550 4.514993 0.000000 45 H 4.563340 7.190331 6.075221 1.773788 0.000000 46 H 3.492222 6.400047 6.061611 4.762852 4.396053 47 H 4.894154 6.877867 5.989445 4.917824 4.818018 48 H 3.550420 5.136696 4.551164 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153938316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2772 383. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000001020 -0.000000772 2 9 -0.000000046 -0.000000128 -0.000000160 3 9 0.000000835 0.000001390 0.000000596 4 8 0.000000128 0.000000412 0.000000127 5 7 0.000000087 -0.000000412 0.000000057 6 7 -0.000001072 0.000000745 0.000001377 7 7 -0.000000587 0.000000134 0.000000384 8 7 0.000000165 -0.000000410 -0.000000219 9 7 -0.000000240 -0.000000166 0.000000040 10 6 -0.000001103 0.000000629 0.000001067 11 6 -0.000001060 0.000001556 0.000001546 12 6 -0.000000309 -0.000000066 0.000000130 13 6 0.000000173 -0.000000108 0.000000075 14 6 0.000000244 -0.000000310 -0.000000370 15 6 0.000000717 -0.000000112 -0.000000614 16 6 -0.000000059 -0.000000380 -0.000000476 17 6 -0.000000131 -0.000001029 -0.000000692 18 6 -0.000000110 -0.000000677 -0.000000487 19 6 -0.000000177 -0.000000358 -0.000000007 20 6 -0.000000171 -0.000000540 -0.000000426 21 6 -0.000000399 -0.000000844 -0.000000402 22 6 -0.000000633 -0.000000653 -0.000000282 23 6 -0.000000178 -0.000000344 -0.000000230 24 6 0.000000090 -0.000000060 -0.000000235 25 6 0.000000083 -0.000000166 -0.000000193 26 6 0.000000311 0.000000372 0.000000109 27 6 0.000000534 0.000000758 0.000000274 28 6 0.000000788 0.000000951 0.000000294 29 6 0.000000557 0.000000862 0.000000359 30 6 0.000000352 0.000000477 0.000000120 31 6 0.000000194 0.000000207 -0.000000024 32 1 -0.000000941 0.000000744 0.000001239 33 1 -0.000000567 0.000000446 0.000000793 34 1 0.000000104 0.000000194 0.000000018 35 1 0.000000200 -0.000000448 -0.000000419 36 1 -0.000000378 -0.000001299 -0.000000862 37 1 -0.000000597 -0.000001161 -0.000000538 38 1 -0.000000656 -0.000000978 -0.000000353 39 1 0.000000269 0.000000217 0.000000015 40 1 0.000000324 0.000000030 -0.000000141 41 1 0.000000564 0.000000874 0.000000372 42 1 0.000000738 0.000001038 0.000000376 43 1 0.000000313 0.000000322 0.000000061 44 1 -0.000000445 -0.000000239 0.000000218 45 1 -0.000000474 -0.000000234 0.000000108 46 1 0.000000887 0.000000087 -0.000000468 47 1 0.000000883 -0.000000351 -0.000000851 48 1 0.000000886 0.000000051 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000090 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.18D-11 DEPred=-1.89D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.21965192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 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R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 -0.00000 0.00000 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0.01306 D103 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.562590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973208 6.686267 2 9 0 -2.017049 10.803560 2.800265 3 9 0 2.367684 9.393040 -0.053801 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115172 11.191255 5.098502 6 7 0 2.098569 10.919100 5.979714 7 7 0 2.727765 12.578477 4.577364 8 7 0 -0.485002 7.382060 6.489161 9 7 0 3.758849 4.215553 11.981487 10 6 0 3.039448 11.775693 5.626270 11 6 0 1.508609 12.177247 4.271045 12 6 0 -0.112512 10.433356 5.107233 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349255 8.335517 4.372093 15 6 0 -1.353002 7.109452 3.452109 16 6 0 -1.469537 7.890086 5.802525 17 6 0 -2.182035 7.279768 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977921 4.697877 11.268853 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112223 6.373128 10.060941 22 6 0 0.817150 5.799502 10.912012 23 6 0 2.015259 5.289620 10.393450 24 6 0 2.268015 5.364683 9.017978 25 6 0 1.329353 5.937628 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282520 9.740930 0.652591 29 6 0 0.310023 10.521386 0.047564 30 6 0 -0.809291 10.873659 0.794001 31 6 0 -0.914875 10.437470 2.104075 32 1 0 3.984010 11.826388 6.150790 33 1 0 0.881836 12.566877 3.480836 34 1 0 0.929521 8.011450 5.323503 35 1 0 -2.212380 8.964079 4.134460 36 1 0 -2.732091 7.071785 8.952311 37 1 0 -1.024537 6.785486 10.479745 38 1 0 0.627208 5.750502 11.978818 39 1 0 3.196445 4.971491 8.617815 40 1 0 1.520100 5.990622 7.108881 41 1 0 1.954789 8.699936 2.408056 42 1 0 0.430103 10.843365 -0.980665 43 1 0 -1.602561 11.481861 0.373418 44 1 0 -0.937597 11.088655 4.821836 45 1 0 -0.264822 10.108362 6.138165 46 1 0 -0.464711 6.500489 3.634451 47 1 0 -2.240781 6.497988 3.633351 48 1 0 -1.355310 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787497 0.000000 5 N 5.431366 3.904229 5.598980 2.832829 0.000000 6 N 5.897994 5.201975 6.229332 3.087750 1.348211 7 N 7.617665 5.368581 5.632437 4.462113 2.190074 8 N 2.554128 5.259447 7.415673 2.773446 4.359410 9 N 9.344968 12.690850 13.175350 9.030893 10.150120 10 C 7.183261 5.873628 6.196088 4.046331 2.079169 11 C 6.594932 4.059615 5.214797 3.773703 1.345978 12 C 4.082274 3.014367 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001304 5.875587 2.435920 3.841394 15 C 3.714103 3.809500 5.599079 2.948702 5.046148 16 C 1.736434 4.219202 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527365 4.987029 5.904096 18 C 2.541439 6.340812 8.784344 4.085921 5.319630 19 C 8.185959 11.573507 12.272711 7.996029 9.149155 20 C 3.980823 7.627112 9.487870 4.765583 6.028473 21 C 4.697830 8.716335 10.843330 6.088786 7.024717 22 C 6.071532 9.943527 11.643313 6.976340 7.934528 23 C 6.761467 10.213692 11.229751 6.781303 7.979720 24 C 6.292359 9.306078 9.926467 5.622809 7.116198 25 C 4.977434 7.985131 8.984954 4.484006 6.091851 26 C 5.256065 2.374137 3.622685 2.353699 3.021112 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679485 29 C 7.827605 3.615557 2.348916 4.940199 5.158388 30 C 6.911248 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695386 32 H 7.961161 6.948734 6.857889 4.775331 3.121047 33 H 6.793472 3.460635 4.977413 4.253111 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193157 35 H 2.838204 2.280772 6.221135 3.353831 4.118530 36 H 2.449561 7.230843 10.606883 6.051085 6.828127 37 H 4.422072 8.723784 11.369349 6.590004 7.276465 38 H 6.770048 10.806078 12.691779 7.998593 8.785138 39 H 7.118075 9.748714 9.769026 5.809869 7.443301 40 H 4.919147 7.364778 7.974889 3.631075 5.590365 41 H 6.557861 4.511603 2.590678 2.242620 3.761666 42 H 8.861471 4.503950 2.591667 5.984008 6.127529 43 H 7.349194 2.553719 4.506499 5.761040 5.458658 44 H 4.156935 2.309381 6.129586 3.357636 2.073869 45 H 3.483358 3.833428 6.766255 2.730056 2.039104 46 H 4.209356 4.649950 5.476542 2.608508 5.161663 47 H 3.466505 4.391132 6.573763 3.933045 5.952802 48 H 4.608316 3.474440 4.879196 3.346274 5.255586 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401530 0.000000 9 N 9.149609 11.217071 7.629068 0.000000 10 C 1.320578 1.357135 5.698275 9.902627 0.000000 11 C 2.202393 1.319529 5.646976 11.309423 2.083590 12 C 2.426118 3.598539 3.370294 10.045092 3.464985 13 C 3.299059 4.401199 2.971501 10.015629 4.285086 14 C 4.598569 5.887863 2.477497 10.048368 5.715635 15 C 5.728486 6.915858 3.170398 10.356445 6.767156 16 C 4.683770 6.410879 1.303407 8.889195 5.954826 17 C 5.986430 8.013305 2.305159 7.757096 7.302858 18 C 5.199796 7.333551 1.377326 6.859997 6.501426 19 C 8.212909 10.341299 6.483990 1.162038 9.051961 20 C 5.586512 7.825185 2.460863 5.391117 6.800051 21 C 6.496913 8.754514 3.730217 4.829993 7.667271 22 C 7.223565 9.472736 4.874598 3.508028 8.282061 23 C 7.153954 9.352110 5.086559 2.591445 8.114438 24 C 6.333349 8.483469 4.247802 3.510766 7.293821 25 C 5.497778 7.681058 2.867047 4.833027 6.595673 26 C 4.046133 4.374281 4.428894 11.355116 4.672011 27 C 4.424980 4.466742 5.189292 11.529598 4.794662 28 C 5.516545 5.054132 6.538651 12.845462 5.653720 29 C 6.208661 5.531382 7.209827 13.931132 6.336009 30 C 5.945531 5.452615 6.688144 13.797033 6.243179 31 C 4.932889 4.895906 5.361837 12.574546 5.461994 32 H 2.099364 2.149293 6.311784 9.590231 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201830 4.964690 1.937980 8.169619 4.325851 35 H 5.080487 6.137187 3.321330 10.944400 6.141039 36 H 6.853717 8.903586 3.348550 7.711438 8.154750 37 H 6.862276 9.081664 4.070843 5.633877 8.060667 38 H 8.054102 10.286647 5.833980 3.487585 9.081667 39 H 6.598406 8.626189 4.888257 3.493140 7.434457 40 H 5.089159 7.160089 2.518052 5.648465 6.162272 41 H 4.207387 4.510706 4.934044 10.724500 4.581885 42 H 7.157960 6.259516 8.283499 14.934049 7.164461 43 H 6.741337 6.134122 7.447122 14.706843 7.016199 44 H 3.253879 3.964116 4.089457 10.979833 4.115340 45 H 2.503602 4.182482 2.757607 9.222773 3.736340 46 H 5.620924 6.929857 2.987800 9.629766 6.638844 47 H 6.624320 7.908854 3.466987 10.530738 7.727012 48 H 6.082195 6.931854 4.177762 11.319920 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552563 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877246 3.914918 2.558624 1.532847 0.000000 16 C 5.440086 2.965328 2.519973 1.503001 2.479400 17 C 7.201079 4.781599 4.814266 3.912139 4.671084 18 C 6.654104 4.379654 4.269155 3.668532 4.344413 19 C 10.347423 8.967277 8.931532 8.917521 9.256029 20 C 7.363532 5.360689 5.283153 4.931260 5.474572 21 C 8.356901 6.405051 6.528733 6.143632 6.764493 22 C 9.233428 7.485475 7.595823 7.341337 7.878812 23 C 9.229298 7.676557 7.630753 7.540171 7.927117 24 C 8.337931 6.830247 6.598504 6.595054 6.865484 25 C 7.362405 5.630371 5.342174 5.233173 5.556337 26 C 3.298433 2.513576 1.523528 2.534455 2.996352 27 C 3.698461 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719047 3.806486 4.768241 4.659180 29 C 4.692151 5.078044 4.349579 5.121794 5.098811 30 C 4.377424 4.391279 3.848008 4.420007 4.640087 31 C 3.687257 3.108498 2.562035 3.122627 3.617299 32 H 3.127963 4.450960 5.212202 6.617678 7.616828 33 H 1.081243 2.861085 3.568697 4.865852 5.897357 34 H 4.335536 2.645418 1.922151 2.490587 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121793 5.739945 5.873587 4.948500 5.670584 37 H 8.604410 6.557639 6.819666 6.309632 7.042763 38 H 10.074208 8.348352 8.558691 8.273510 8.858484 39 H 8.582897 7.287342 6.940340 7.071507 7.207834 40 H 6.806451 5.139056 4.622435 4.606706 4.783145 41 H 3.970075 3.816286 2.721734 3.860952 3.815910 42 H 5.524751 6.125768 5.433381 6.173122 6.063915 43 H 5.035320 5.072338 4.697070 5.094414 5.353371 44 H 2.733556 1.091619 2.187425 2.819840 4.228802 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043577 4.214329 2.777253 2.166532 1.092312 47 H 6.835098 4.710518 3.511528 2.171883 1.093110 48 H 5.861844 4.238082 2.825264 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299055 6.765071 27 C 4.871047 7.235787 6.555914 10.538423 7.375724 28 C 6.125460 8.527671 7.908388 11.874839 8.755639 29 C 6.573442 8.982844 8.551300 12.920846 9.549411 30 C 5.867106 8.209154 7.960240 12.736003 9.093682 31 C 4.524969 6.847030 6.606921 11.493039 7.764081 32 H 6.734756 7.891973 7.003000 8.833032 7.088815 33 H 5.726392 7.627611 7.211637 11.268006 8.068061 34 H 2.449423 4.198628 3.183606 7.107946 3.791404 35 H 2.118423 4.258758 4.329378 9.799963 5.699479 36 H 3.490675 1.080480 2.214036 6.603488 2.937945 37 H 4.826444 2.740040 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674064 3.406856 40 H 3.775243 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912612 42 H 7.638204 10.049925 9.628218 13.939480 10.620299 43 H 6.511048 8.766986 8.659816 13.627684 9.867906 44 H 3.387558 5.143024 5.010750 9.886220 6.130933 45 H 2.546515 3.913569 3.528527 8.130971 4.476562 46 H 2.764272 4.797622 4.187033 8.566518 5.081474 47 H 2.690367 4.481633 4.391711 9.422110 5.575192 48 H 3.434142 5.704550 5.400857 10.235452 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787520 2.425169 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037086 7.928971 6.716753 27 C 8.706958 9.616776 9.374744 8.153602 7.066754 28 C 10.089820 11.000326 10.734776 9.492230 8.429254 29 C 10.846845 11.857049 11.718215 10.530604 9.386338 30 C 10.325544 11.435319 11.459013 10.365925 9.133223 31 C 8.970777 10.103981 10.188218 9.146912 7.882891 32 H 7.861708 8.307924 8.037754 7.274547 6.769172 33 H 9.091120 10.051067 10.100859 9.189833 8.135194 34 H 5.119829 6.011387 5.855898 4.737729 3.548384 35 H 6.800504 8.070181 8.399377 7.541772 6.166715 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401765 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261551 9.056711 8.683342 7.410336 6.424790 42 H 11.924521 12.923859 12.756461 11.548451 10.425888 43 H 11.052980 12.214999 12.322075 11.275178 10.009878 44 H 7.096876 8.254970 8.566857 7.787644 6.550964 45 H 5.418803 6.521239 6.821033 6.100088 4.907614 46 H 6.437410 7.422766 7.300721 6.143306 4.914376 47 H 6.772021 7.925765 8.079169 7.113918 5.803918 48 H 7.827754 8.929296 8.928943 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647196 5.636811 6.471274 7.242277 7.251112 33 H 3.123098 3.608472 4.018146 4.037123 3.598052 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048806 4.095585 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338197 9.148775 10.518086 11.161022 10.515375 38 H 10.058908 10.640923 12.026486 12.853667 12.385894 39 H 8.153796 8.194035 9.479212 10.610465 10.587425 40 H 5.895909 6.129889 7.470270 8.476692 8.315516 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730381 3.975650 4.912015 4.967094 4.035609 45 H 3.459160 4.487458 5.711462 6.131595 5.426068 46 H 3.320656 3.653168 4.737590 5.443673 5.226040 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504159 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956618 4.914226 0.000000 35 H 2.824334 7.117138 4.793908 3.491829 0.000000 36 H 7.844007 8.692571 8.555322 5.240097 5.202169 37 H 9.137881 8.320823 9.275962 5.648731 6.813214 38 H 11.038851 9.063687 10.896949 7.035374 8.940038 39 H 9.445035 7.327761 9.457053 5.023225 8.080632 40 H 7.124019 6.406634 7.537720 2.760453 5.623169 41 H 3.368442 5.282093 4.153952 3.166231 4.518356 42 H 3.389593 8.028340 4.804117 6.929047 6.056314 43 H 2.135144 8.044036 4.123777 6.554277 4.566897 44 H 2.794778 5.150979 2.700696 3.634142 2.571260 45 H 4.099361 4.583051 3.797436 2.546992 3.019469 46 H 4.247883 7.381618 6.215935 2.660786 3.061638 47 H 4.429021 8.571895 6.826816 3.898461 2.516649 48 H 3.068106 7.874333 5.718268 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308845 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298465 4.957222 4.301648 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814401 10.102530 7.348750 5.443077 42 H 11.085499 12.244320 13.925670 11.587164 9.496208 43 H 9.711952 11.159207 13.134141 11.549263 9.234240 44 H 6.034589 7.108921 9.064595 8.301774 6.104161 45 H 4.819505 5.519782 7.341654 6.672067 4.591734 46 H 5.809219 6.874059 8.448860 6.369915 4.033745 47 H 5.372333 6.959527 8.856123 7.532497 5.145965 48 H 6.701109 8.107867 9.919502 8.081780 5.695867 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460741 5.966556 4.514999 0.000000 45 H 4.563338 7.190333 6.075225 1.773787 0.000000 46 H 3.492218 6.400044 6.061609 4.762852 4.396053 47 H 4.894153 6.877868 5.989448 4.917826 4.818019 48 H 3.550423 5.136697 4.551163 4.417392 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0151767983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 367. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000145 -0.000000988 -0.000000736 2 9 0.000000040 -0.000000219 -0.000000079 3 9 0.000001013 0.000001334 0.000000480 4 8 0.000000364 0.000000262 0.000000130 5 7 -0.000001546 0.000001234 0.000001292 6 7 -0.000000160 -0.000000242 -0.000000153 7 7 -0.000001191 0.000001563 0.000002150 8 7 -0.000000029 -0.000000328 -0.000000459 9 7 -0.000000308 -0.000000197 -0.000000022 10 6 -0.000000451 0.000000678 0.000001055 11 6 -0.000000061 -0.000001060 -0.000000240 12 6 -0.000000542 -0.000000023 0.000000315 13 6 0.000000007 0.000000413 -0.000000043 14 6 0.000000307 -0.000000149 -0.000000385 15 6 0.000000808 -0.000000081 -0.000000506 16 6 0.000000231 -0.000000634 -0.000000481 17 6 -0.000000295 -0.000001031 -0.000000744 18 6 -0.000000086 -0.000000640 -0.000000428 19 6 -0.000000190 -0.000000205 -0.000000028 20 6 -0.000000111 -0.000000576 -0.000000319 21 6 -0.000000410 -0.000000814 -0.000000515 22 6 -0.000000262 -0.000000821 -0.000000364 23 6 -0.000000293 -0.000000355 -0.000000136 24 6 0.000000018 -0.000000095 -0.000000029 25 6 0.000000048 -0.000000185 -0.000000196 26 6 0.000000238 0.000000354 0.000000128 27 6 0.000000487 0.000000758 0.000000322 28 6 0.000000518 0.000001041 0.000000516 29 6 0.000000680 0.000000819 0.000000239 30 6 0.000000386 0.000000417 0.000000172 31 6 0.000000203 0.000000243 0.000000173 32 1 -0.000000974 0.000000856 0.000001294 33 1 -0.000000616 0.000000431 0.000000698 34 1 0.000000219 0.000000123 0.000000087 35 1 0.000000108 -0.000000379 -0.000000487 36 1 -0.000000322 -0.000001315 -0.000000840 37 1 -0.000000592 -0.000001092 -0.000000557 38 1 -0.000000620 -0.000000943 -0.000000388 39 1 0.000000216 0.000000203 0.000000043 40 1 0.000000261 0.000000048 -0.000000177 41 1 0.000000595 0.000000885 0.000000337 42 1 0.000000736 0.000001035 0.000000390 43 1 0.000000293 0.000000323 0.000000085 44 1 -0.000000576 -0.000000187 0.000000051 45 1 -0.000000607 -0.000000291 0.000000170 46 1 0.000000853 0.000000091 -0.000000495 47 1 0.000000850 -0.000000345 -0.000000826 48 1 0.000000905 0.000000082 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 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 0.000000892 RMS 0.000000122 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -3.05D-11 DEPred=-3.56D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.16528234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Quartic linear search produced a step of -0.26771. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R6 1.84336 0.00000 -0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 -0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 -0.00000 0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 -0.00000 0.00000 -0.00000 2.19593 R16 2.04395 0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 0.00000 2.04325 R18 2.93392 -0.00000 -0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 -0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 -0.00000 0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 -0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 0.00000 2.10675 A5 2.26172 0.00000 -0.00000 0.00000 0.00000 2.26172 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 -0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 -0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 -0.00000 -0.00000 0.00000 -0.00000 1.86998 A24 1.90938 -0.00000 -0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A31 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 -0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 0.00000 -0.00000 0.00000 -0.00000 2.16088 A42 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A58 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 -0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 -0.00000 -0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 -0.00000 0.00000 0.00000 2.08146 A65 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 -0.00000 -0.00000 -0.00000 -0.00000 2.14064 A68 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 -0.00000 -0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 -0.00000 0.00000 0.00000 2.07155 A73 2.07605 -0.00000 -0.00000 0.00000 0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A78 2.08212 0.00000 0.00000 -0.00000 0.00000 2.08212 A79 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 -0.00000 0.00000 -0.00000 2.08033 A81 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A82 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A83 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D5 1.23882 -0.00000 -0.00000 0.00000 0.00000 1.23883 D6 -0.86956 0.00000 -0.00000 0.00000 0.00000 -0.86956 D7 -2.96656 -0.00000 -0.00000 0.00000 0.00000 -2.96656 D8 0.00355 0.00000 0.00000 0.00001 0.00001 0.00357 D9 3.10747 0.00000 0.00000 0.00001 0.00001 3.10748 D10 -0.00505 -0.00000 -0.00001 -0.00001 -0.00002 -0.00507 D11 -3.13853 -0.00000 -0.00000 -0.00000 -0.00000 -3.13853 D12 -3.10461 -0.00000 -0.00000 -0.00001 -0.00001 -3.10462 D13 0.04511 0.00000 0.00000 0.00000 0.00000 0.04511 D14 -1.58241 0.00000 0.00000 -0.00001 -0.00001 -1.58242 D15 2.55479 0.00000 0.00000 -0.00001 -0.00001 2.55478 D16 0.51288 0.00000 0.00000 -0.00001 -0.00001 0.51287 D17 1.51314 -0.00000 0.00000 -0.00001 -0.00001 1.51312 D18 -0.63285 -0.00000 0.00000 -0.00002 -0.00001 -0.63286 D19 -2.67476 -0.00000 0.00000 -0.00002 -0.00002 -2.67477 D20 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D21 3.13307 -0.00000 -0.00000 -0.00000 -0.00001 3.13306 D22 -0.00184 -0.00000 -0.00000 -0.00000 -0.00001 -0.00185 D23 -3.13582 -0.00000 -0.00000 -0.00000 -0.00000 -3.13582 D24 0.00404 0.00000 0.00001 0.00001 0.00001 0.00406 D25 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D26 -0.00724 -0.00000 -0.00000 0.00000 0.00000 -0.00724 D27 -3.12467 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.108092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973225 6.686275 2 9 0 -2.017047 10.803561 2.800266 3 9 0 2.367679 9.393028 -0.053803 4 8 0 1.083263 8.432204 4.456986 5 7 0 1.115178 11.191255 5.098497 6 7 0 2.098571 10.919105 5.979714 7 7 0 2.727772 12.578475 4.577359 8 7 0 -0.485004 7.382062 6.489163 9 7 0 3.758851 4.215547 11.981481 10 6 0 3.039451 11.775698 5.626273 11 6 0 1.508623 12.177234 4.271029 12 6 0 -0.112509 10.433358 5.107231 13 6 0 -0.056901 9.194244 4.173446 14 6 0 -1.349257 8.335522 4.372097 15 6 0 -1.353010 7.109456 3.452114 16 6 0 -1.469538 7.890093 5.802529 17 6 0 -2.182034 7.279782 8.045886 18 6 0 -0.861748 7.036283 7.768041 19 6 0 2.977923 4.697873 11.268849 20 6 0 0.125389 6.445017 8.681242 21 6 0 -0.112241 6.373090 10.060938 22 6 0 0.817133 5.799462 10.912007 23 6 0 2.015260 5.289618 10.393448 24 6 0 2.268031 5.364720 9.017981 25 6 0 1.329368 5.937667 8.174898 26 6 0 0.057229 9.651099 2.724517 27 6 0 1.174571 9.305657 1.964305 28 6 0 1.282517 9.740921 0.652589 29 6 0 0.310021 10.521378 0.047562 30 6 0 -0.809292 10.873654 0.794000 31 6 0 -0.914875 10.437468 2.104075 32 1 0 3.984008 11.826401 6.150800 33 1 0 0.881855 12.566856 3.480812 34 1 0 0.929520 8.011448 5.323503 35 1 0 -2.212380 8.964087 4.134464 36 1 0 -2.732089 7.071808 8.952320 37 1 0 -1.024569 6.785415 10.479741 38 1 0 0.627178 5.750431 11.978809 39 1 0 3.196475 4.971557 8.617820 40 1 0 1.520128 5.990690 7.108890 41 1 0 1.954786 8.699929 2.408055 42 1 0 0.430100 10.843355 -0.980668 43 1 0 -1.602562 11.481857 0.373416 44 1 0 -0.937593 11.088658 4.821835 45 1 0 -0.264817 10.108365 6.138163 46 1 0 -0.464717 6.500494 3.634451 47 1 0 -2.240787 6.497991 3.633362 48 1 0 -1.355325 7.415914 2.403200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431363 3.904228 5.598980 2.832828 0.000000 6 N 5.897989 5.201975 6.229339 3.087754 1.348211 7 N 7.617661 5.368583 5.632442 4.462114 2.190074 8 N 2.554128 5.259446 7.415672 2.773447 4.359414 9 N 9.344970 12.690848 13.175346 9.030891 10.150122 10 C 7.183257 5.873630 6.196100 4.046338 2.079170 11 C 6.594930 4.059614 5.214783 3.773693 1.345978 12 C 4.082271 3.014366 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001302 5.875587 2.435920 3.841393 15 C 3.714105 3.809497 5.599079 2.948704 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321453 9.527364 4.987028 5.904094 18 C 2.541439 6.340811 8.784344 4.085921 5.319632 19 C 8.185961 11.573506 12.272706 7.996026 9.149156 20 C 3.980823 7.627111 9.487869 4.765583 6.028476 21 C 4.697830 8.716348 10.843340 6.088799 7.024749 22 C 6.071532 9.943537 11.643321 6.976350 7.934555 23 C 6.761469 10.213691 11.229748 6.781301 7.979723 24 C 6.292361 9.306065 9.926452 5.622793 7.116174 25 C 4.977437 7.985117 8.984940 4.483989 6.091823 26 C 5.256064 2.374137 3.622685 2.353699 3.021112 27 C 6.417410 3.623392 2.346040 2.642861 3.658164 28 C 7.585881 4.077848 1.340744 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940199 5.158387 30 C 6.911246 2.342795 3.606130 4.791650 4.725796 31 C 5.591025 1.354064 4.064782 3.681009 3.695386 32 H 7.961155 6.948737 6.857910 4.775343 3.121048 33 H 6.793472 3.460633 4.977385 4.253097 2.136264 34 H 4.123362 4.779631 5.735197 0.975462 3.193159 35 H 2.838203 2.280769 6.221134 3.353831 4.118528 36 H 2.449560 7.230839 10.606882 6.051085 6.828123 37 H 4.422070 8.723809 11.369369 6.590027 7.276520 38 H 6.770047 10.806095 12.691793 7.998609 8.785181 39 H 7.118077 9.748693 9.769000 5.809844 7.443257 40 H 4.919150 7.364752 7.974862 3.631038 5.590307 41 H 6.557860 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349191 2.553719 4.506499 5.761040 5.458657 44 H 4.156930 2.309381 6.129587 3.357636 2.073870 45 H 3.483354 3.833427 6.766254 2.730054 2.039104 46 H 4.209362 4.649944 5.476535 2.608507 5.161660 47 H 3.466506 4.391132 6.573765 3.933046 5.952801 48 H 4.608315 3.474434 4.879201 3.346281 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409657 6.401534 0.000000 9 N 9.149613 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698281 9.902631 0.000000 11 C 2.202392 1.319529 5.646977 11.309423 2.083591 12 C 2.426118 3.598539 3.370297 10.045094 3.464986 13 C 3.299062 4.401201 2.971502 10.015628 4.285091 14 C 4.598570 5.887865 2.477497 10.048367 5.715638 15 C 5.728490 6.915861 3.170397 10.356444 6.767163 16 C 4.683771 6.410880 1.303407 8.889195 5.954828 17 C 5.986428 8.013303 2.305159 7.757098 7.302855 18 C 5.199798 7.333553 1.377326 6.859997 6.501429 19 C 8.212912 10.341300 6.483990 1.162038 9.051964 20 C 5.586516 7.825188 2.460863 5.391118 6.800056 21 C 6.496948 8.754549 3.730222 4.829993 7.667307 22 C 7.223596 9.472768 4.874601 3.508028 8.282094 23 C 7.153957 9.352112 5.086559 2.591445 8.114442 24 C 6.333322 8.483439 4.247798 3.510766 7.293792 25 C 5.497748 7.681026 2.867041 4.833027 6.595641 26 C 4.046137 4.374284 4.428894 11.355113 4.672018 27 C 4.424986 4.466746 5.189292 11.529594 4.794673 28 C 5.516550 5.054137 6.538651 12.845458 5.653730 29 C 6.208665 5.531386 7.209826 13.931129 6.336018 30 C 5.945533 5.452618 6.688143 13.797030 6.243185 31 C 4.932891 4.895910 5.361837 12.574544 5.461999 32 H 2.099364 2.149293 6.311792 9.590236 1.081614 33 H 3.231098 2.147082 6.148218 12.258991 3.143907 34 H 3.201837 4.964693 1.937981 8.169617 4.325859 35 H 5.080486 6.137187 3.321331 10.944400 6.141040 36 H 6.853711 8.903581 3.348550 7.711443 8.154744 37 H 6.862335 9.081725 4.070852 5.633876 8.060729 38 H 8.054149 10.286697 5.833985 3.487585 9.081719 39 H 6.598357 8.626135 4.888251 3.493140 7.434403 40 H 5.089097 7.160025 2.518041 5.648465 6.162209 41 H 4.207394 4.510710 4.934044 10.724496 4.581897 42 H 7.157964 6.259521 8.283498 14.934045 7.164470 43 H 6.741339 6.134126 7.447121 14.706841 7.016204 44 H 3.253879 3.964117 4.089459 10.979835 4.115340 45 H 2.503599 4.182481 2.757610 9.222775 3.736338 46 H 5.620928 6.929857 2.987801 9.629767 6.638850 47 H 6.624322 7.908856 3.466981 10.530731 7.727017 48 H 6.082203 6.931860 4.177763 11.319921 6.979253 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370255 1.552563 0.000000 14 C 4.789201 2.543794 1.564304 0.000000 15 C 5.877239 3.914918 2.558624 1.532847 0.000000 16 C 5.440084 2.965328 2.519973 1.503001 2.479399 17 C 7.201078 4.781597 4.814265 3.912139 4.671085 18 C 6.654106 4.379656 4.269155 3.668532 4.344412 19 C 10.347423 8.967279 8.931531 8.917520 9.256028 20 C 7.363534 5.360692 5.283153 4.931260 5.474571 21 C 8.356934 6.405076 6.528748 6.143637 6.764488 22 C 9.233457 7.485497 7.595834 7.341341 7.878808 23 C 9.229298 7.676559 7.630753 7.540171 7.927116 24 C 8.337901 6.830229 6.598491 6.595049 6.865487 25 C 7.362372 5.630349 5.342159 5.233167 5.556341 26 C 3.298425 2.513576 1.523527 2.534455 2.996350 27 C 3.698448 3.578584 2.531648 3.620542 3.664088 28 C 4.368050 4.719047 3.806486 4.768241 4.659179 29 C 4.692140 5.078044 4.349578 5.121793 5.098809 30 C 4.377417 4.391278 3.848007 4.420005 4.640084 31 C 3.687251 3.108497 2.562035 3.122625 3.617296 32 H 3.127963 4.450961 5.212210 6.617684 7.616839 33 H 1.081243 2.861086 3.568686 4.865844 5.897344 34 H 4.335531 2.645420 1.922151 2.490586 3.086362 35 H 4.918214 2.741258 2.168082 1.093867 2.154942 36 H 8.121792 5.739942 5.873585 4.948499 5.670586 37 H 8.604469 6.557684 6.819692 6.309642 7.042757 38 H 10.074255 8.348385 8.558709 8.273516 8.858477 39 H 8.582844 7.287309 6.940317 7.071499 7.207839 40 H 6.806388 5.139012 4.622403 4.606696 4.783154 41 H 3.970061 3.816286 2.721734 3.860952 3.815911 42 H 5.524741 6.125768 5.433380 6.173121 6.063913 43 H 5.035316 5.072337 4.697070 5.094412 5.353368 44 H 2.733561 1.091619 2.187425 2.819838 4.228800 45 H 3.303256 1.091623 2.176916 2.727265 4.170429 46 H 6.043565 4.214327 2.777250 2.166532 1.092312 47 H 6.835093 4.710517 3.511528 2.171883 1.093110 48 H 5.861839 4.238083 2.825267 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227474 1.371002 0.000000 19 C 7.736332 6.609002 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229086 0.000000 21 C 4.719916 3.027635 2.501792 3.716788 1.401857 22 C 5.975481 4.404658 3.772651 2.451498 2.423131 23 C 6.323198 5.204718 4.268580 1.429408 2.799680 24 C 5.539500 4.941206 3.761913 2.452558 2.423086 25 C 4.156198 3.761365 2.484649 3.718515 1.401197 26 C 3.860869 6.241346 5.754903 10.299053 6.765071 27 C 4.871047 7.235786 6.555914 10.538420 7.375723 28 C 6.125460 8.527670 7.908388 11.874835 8.755639 29 C 6.573441 8.982843 8.551299 12.920843 9.549411 30 C 5.867105 8.209152 7.960239 12.736001 9.093682 31 C 4.524968 6.847028 6.606920 11.493037 7.764081 32 H 6.734760 7.891969 7.003003 8.833037 7.088821 33 H 5.726390 7.627613 7.211638 11.268004 8.068063 34 H 2.449423 4.198627 3.183607 7.107944 3.791404 35 H 2.118423 4.258758 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603493 2.937947 37 H 4.826451 2.740032 2.728143 4.582627 2.161684 38 H 6.864460 5.069366 4.647675 2.671689 3.407079 39 H 6.181860 5.880763 4.631888 2.674064 3.406856 40 H 3.775237 4.030599 2.683483 4.593670 2.150349 41 H 4.889201 7.135491 6.279334 9.776345 6.912612 42 H 7.638202 10.049924 9.628217 13.939476 10.620298 43 H 6.511047 8.766984 8.659816 13.627682 9.867905 44 H 3.387558 5.143022 5.010751 9.886222 6.130935 45 H 2.546515 3.913567 3.528529 8.130973 4.476565 46 H 2.764274 4.797628 4.187037 8.566519 5.081477 47 H 2.690363 4.481631 4.391706 9.422103 5.575185 48 H 3.434141 5.704550 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401554 0.000000 24 C 2.787519 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037234 9.080064 9.037085 7.928957 6.716738 27 C 8.706969 9.616785 9.374742 8.153587 7.066739 28 C 10.089831 11.000334 10.734773 9.492215 8.429239 29 C 10.846857 11.857058 11.718213 10.530590 9.386323 30 C 10.325556 11.435329 11.459012 10.365911 9.133208 31 C 8.970790 10.103991 10.188217 9.146899 7.882876 32 H 7.861746 8.307959 8.037758 7.274518 6.769142 33 H 9.091152 10.051094 10.100859 9.189803 8.135163 34 H 5.119842 6.011397 5.855897 4.737715 3.548366 35 H 6.800511 8.070185 8.399377 7.541767 6.166709 36 H 2.929308 4.249261 5.271658 5.283906 4.287901 37 H 1.085243 2.133267 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084239 41 H 8.261562 9.056719 8.683339 7.410321 6.424774 42 H 11.924532 12.923868 12.756458 11.548437 10.425874 43 H 11.052992 12.215009 12.322073 11.275165 10.009864 44 H 7.096901 8.254990 8.566859 7.787626 6.550943 45 H 5.418831 6.521262 6.821035 6.100068 4.907590 46 H 6.437408 7.422764 7.300723 6.143313 4.914385 47 H 6.772005 7.925749 8.079162 7.113920 5.803923 48 H 7.827752 8.929294 8.928944 7.816100 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647207 5.636828 6.471291 7.242291 7.251121 33 H 3.123081 3.608448 4.018120 4.037101 3.598037 34 H 3.194381 3.608219 4.993308 5.875294 5.633124 35 H 2.758814 4.037040 4.994120 5.048805 4.095583 36 H 7.295105 8.311704 9.598269 10.022409 9.203769 37 H 8.338221 9.148798 10.518108 11.161045 10.515399 38 H 10.058924 10.640938 12.026502 12.853683 12.385912 39 H 8.153772 8.194009 9.479186 10.610441 10.587402 40 H 5.895879 6.129859 7.470242 8.476664 8.315489 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730382 3.975651 4.912016 4.967094 4.035609 45 H 3.459160 4.487457 5.711461 6.131594 5.426067 46 H 3.320650 3.653162 4.737583 5.443665 5.226033 47 H 4.006115 4.725824 5.640503 5.962568 5.409027 48 H 2.663570 3.188123 3.927914 4.238668 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504167 0.000000 33 H 3.107723 4.159383 0.000000 34 H 4.433067 4.956630 4.914217 0.000000 35 H 2.824332 7.117140 4.793902 3.491828 0.000000 36 H 7.844004 8.692562 8.555323 5.240097 5.202168 37 H 9.137905 8.320885 9.276019 5.648753 6.813226 38 H 11.038869 9.063741 10.896994 7.035389 8.940046 39 H 9.445012 7.327706 9.457002 5.023201 8.080624 40 H 7.123991 6.406572 7.537659 2.760414 5.623158 41 H 3.368442 5.282112 4.153928 3.166230 4.518356 42 H 3.389593 8.028354 4.804096 6.929046 6.056313 43 H 2.135144 8.044044 4.123767 6.554276 4.566894 44 H 2.794778 5.150978 2.700704 3.634144 2.571257 45 H 4.099360 4.583048 3.797441 2.546993 3.019467 46 H 4.247877 7.381630 6.215916 2.660785 3.061638 47 H 4.429022 8.571903 6.826807 3.898458 2.516652 48 H 3.068103 7.874349 5.718254 3.755442 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308823 0.000000 38 H 4.710664 2.458997 0.000000 39 H 6.298477 4.957221 4.301647 0.000000 40 H 4.759034 4.297641 4.956934 2.475003 0.000000 41 H 8.212489 8.814423 10.102545 7.348723 5.443046 42 H 11.085497 12.244342 13.925686 11.587140 9.496181 43 H 9.711949 11.159232 13.134158 11.549240 9.234214 44 H 6.034584 7.108964 9.064627 8.301743 6.104121 45 H 4.819501 5.519830 7.341688 6.672034 4.591687 46 H 5.809226 6.874054 8.448855 6.369925 4.033762 47 H 5.372332 6.959505 8.856103 7.532506 5.145982 48 H 6.701109 8.107864 9.919498 8.081786 5.695876 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460742 5.966556 4.514999 0.000000 45 H 4.563337 7.190332 6.075224 1.773787 0.000000 46 H 3.492213 6.400036 6.061602 4.762850 4.396052 47 H 4.894154 6.877870 5.989449 4.917825 4.818017 48 H 3.550430 5.136697 4.551158 4.417391 4.731644 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154344238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000033 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1615 1398. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 3 cycles NFock= 3 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 -0.000000308 -0.000000909 -0.000000796 2 9 -0.000000098 -0.000000129 -0.000000096 3 9 0.000000935 0.000001358 0.000000540 4 8 0.000000309 0.000000239 0.000000105 5 7 -0.000000337 0.000000143 0.000000468 6 7 -0.000000720 0.000000528 0.000000895 7 7 -0.000000611 0.000000742 0.000000963 8 7 -0.000000151 -0.000000153 -0.000000308 9 7 -0.000000220 -0.000000181 0.000000033 10 6 -0.000000986 0.000000401 0.000001041 11 6 -0.000000992 0.000000663 0.000001112 12 6 -0.000000329 -0.000000333 0.000000204 13 6 -0.000000120 0.000000315 0.000000077 14 6 0.000000221 -0.000000289 -0.000000329 15 6 0.000000813 -0.000000107 -0.000000528 16 6 0.000000536 -0.000000665 -0.000000350 17 6 -0.000000244 -0.000001109 -0.000000774 18 6 0.000000059 -0.000000666 -0.000000625 19 6 -0.000000351 -0.000000240 -0.000000124 20 6 -0.000000139 -0.000000598 -0.000000334 21 6 -0.000000365 -0.000000699 -0.000000507 22 6 -0.000000282 -0.000000818 -0.000000339 23 6 -0.000000226 -0.000000334 -0.000000146 24 6 0.000000018 -0.000000069 -0.000000082 25 6 0.000000042 -0.000000336 -0.000000201 26 6 0.000000256 0.000000252 0.000000206 27 6 0.000000652 0.000000730 0.000000190 28 6 0.000000503 0.000001084 0.000000427 29 6 0.000000659 0.000000799 0.000000318 30 6 0.000000444 0.000000438 0.000000038 31 6 0.000000205 0.000000339 -0.000000049 32 1 -0.000000929 0.000000793 0.000001238 33 1 -0.000000611 0.000000498 0.000000694 34 1 0.000000136 0.000000156 0.000000130 35 1 0.000000131 -0.000000452 -0.000000455 36 1 -0.000000353 -0.000001344 -0.000000817 37 1 -0.000000573 -0.000001087 -0.000000540 38 1 -0.000000630 -0.000000929 -0.000000385 39 1 0.000000192 0.000000205 0.000000049 40 1 0.000000255 0.000000041 -0.000000108 41 1 0.000000578 0.000000885 0.000000343 42 1 0.000000718 0.000001025 0.000000432 43 1 0.000000306 0.000000314 0.000000092 44 1 -0.000000454 -0.000000172 0.000000032 45 1 -0.000000551 -0.000000149 0.000000133 46 1 0.000000843 0.000000078 -0.000000474 47 1 0.000000853 -0.000000336 -0.000000871 48 1 0.000000914 0.000000076 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000061 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.09D-11 DEPred=-1.11D-11 R=-9.85D-01 Trust test=-9.85D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.94321948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26172 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.764460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961948 7.973205 6.686264 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367688 9.393048 -0.053798 4 8 0 1.083265 8.432203 4.456984 5 7 0 1.115168 11.191254 5.098505 6 7 0 2.098567 10.919095 5.979713 7 7 0 2.727756 12.578485 4.577375 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758850 4.215556 11.981487 10 6 0 3.039443 11.775693 5.626275 11 6 0 1.508603 12.177248 4.271050 12 6 0 -0.112515 10.433352 5.107233 13 6 0 -0.056902 9.194242 4.173445 14 6 0 -1.349254 8.335514 4.372090 15 6 0 -1.352999 7.109450 3.452105 16 6 0 -1.469536 7.890081 5.802521 17 6 0 -2.182034 7.279767 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977922 4.697879 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373151 10.060942 22 6 0 0.817161 5.799525 10.912014 23 6 0 2.015260 5.289621 10.393450 24 6 0 2.268004 5.364661 9.017974 25 6 0 1.329343 5.937605 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305667 1.964307 28 6 0 1.282523 9.740935 0.652592 29 6 0 0.310026 10.521391 0.047566 30 6 0 -0.809290 10.873661 0.794003 31 6 0 -0.914874 10.437470 2.104076 32 1 0 3.984005 11.826390 6.150795 33 1 0 0.881829 12.566881 3.480843 34 1 0 0.929523 8.011448 5.323503 35 1 0 -2.212380 8.964075 4.134457 36 1 0 -2.732089 7.071785 8.952310 37 1 0 -1.024517 6.785527 10.479747 38 1 0 0.627228 5.750545 11.978822 39 1 0 3.196427 4.971451 8.617810 40 1 0 1.520082 5.990582 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430106 10.843372 -0.980662 43 1 0 -1.602560 11.481863 0.373420 44 1 0 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6.321452 9.527364 4.987027 5.904090 18 C 2.541439 6.340810 8.784343 4.085919 5.319626 19 C 8.185959 11.573505 12.272711 7.996028 9.149151 20 C 3.980823 7.627109 9.487870 4.765582 6.028469 21 C 4.697831 8.716326 10.843323 6.088777 7.024697 22 C 6.071533 9.943518 11.643307 6.976333 7.934510 23 C 6.761467 10.213689 11.229751 6.781302 7.979717 24 C 6.292358 9.306083 9.926474 5.622815 7.116211 25 C 4.977434 7.985137 8.984962 4.484015 6.091866 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642862 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827604 3.615557 2.348916 4.940200 5.158386 30 C 6.911246 2.342795 3.606129 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695384 32 H 7.961158 6.948732 6.857887 4.775332 3.121048 33 H 6.793467 3.460633 4.977417 4.253115 2.136264 34 H 4.123363 4.779632 5.735199 0.975462 3.193157 35 H 2.838203 2.280772 6.221135 3.353831 4.118530 36 H 2.449562 7.230841 10.606883 6.051083 6.828120 37 H 4.422073 8.723768 11.369336 6.589989 7.276431 38 H 6.770050 10.806065 12.691768 7.998582 8.785111 39 H 7.118074 9.748724 9.769039 5.809882 7.443325 40 H 4.919144 7.364790 7.974904 3.631094 5.590396 41 H 6.557861 4.511603 2.590677 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156933 2.309378 6.129583 3.357636 2.073868 45 H 3.483353 3.833425 6.766256 2.730058 2.039104 46 H 4.209358 4.649951 5.476544 2.608508 5.161663 47 H 3.466509 4.391132 6.573764 3.933045 5.952801 48 H 4.608317 3.474440 4.879196 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401531 0.000000 9 N 9.149605 11.217068 7.629068 0.000000 10 C 1.320578 1.357134 5.698275 9.902623 0.000000 11 C 2.202393 1.319530 5.646975 11.309420 2.083590 12 C 2.426119 3.598539 3.370293 10.045090 3.464986 13 C 3.299056 4.401202 2.971501 10.015628 4.285086 14 C 4.598567 5.887865 2.477497 10.048368 5.715635 15 C 5.728482 6.915861 3.170398 10.356446 6.767156 16 C 4.683768 6.410879 1.303406 8.889194 5.954825 17 C 5.986426 8.013299 2.305159 7.757095 7.302853 18 C 5.199792 7.333547 1.377326 6.859996 6.501423 19 C 8.212904 10.341296 6.483990 1.162038 9.051957 20 C 5.586508 7.825182 2.460863 5.391117 6.800048 21 C 6.496891 8.754491 3.730215 4.829993 7.667247 22 C 7.223545 9.472715 4.874596 3.508029 8.282039 23 C 7.153949 9.352107 5.086559 2.591445 8.114434 24 C 6.333362 8.483487 4.247803 3.510765 7.293839 25 C 5.497794 7.681077 2.867049 4.833027 6.595692 26 C 4.046129 4.374284 4.428893 11.355114 4.672010 27 C 4.424974 4.466747 5.189292 11.529597 4.794661 28 C 5.516539 5.054137 6.538650 12.845461 5.653718 29 C 6.208657 5.531385 7.209827 13.931131 6.336007 30 C 5.945526 5.452616 6.688143 13.797031 6.243177 31 C 4.932885 4.895907 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311785 9.590228 1.081614 33 H 3.231099 2.147082 6.148219 12.258989 3.143907 34 H 3.201826 4.964693 1.937980 8.169617 4.325850 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853712 8.903578 3.348550 7.711436 8.154744 37 H 6.862241 9.081625 4.070839 5.633878 8.060629 38 H 8.054071 10.286613 5.833978 3.487586 9.081633 39 H 6.598433 8.626223 4.888260 3.493139 7.434490 40 H 5.089194 7.160128 2.518056 5.648465 6.162311 41 H 4.207381 4.510713 4.934045 10.724500 4.581885 42 H 7.157955 6.259519 8.283498 14.934048 7.164459 43 H 6.741333 6.134122 7.447121 14.706841 7.016197 44 H 3.253881 3.964114 4.089458 10.979832 4.115340 45 H 2.503605 4.182481 2.757608 9.222772 3.736342 46 H 5.620920 6.929862 2.987799 9.629767 6.638844 47 H 6.624317 7.908856 3.466988 10.530741 7.727013 48 H 6.082191 6.931857 4.177762 11.319920 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370261 1.552562 0.000000 14 C 4.789205 2.543793 1.564304 0.000000 15 C 5.877246 3.914917 2.558624 1.532847 0.000000 16 C 5.440084 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781594 4.814264 3.912139 4.671086 18 C 6.654100 4.379651 4.269153 3.668531 4.344413 19 C 10.347420 8.967275 8.931531 8.917521 9.256030 20 C 7.363528 5.360687 5.283152 4.931260 5.474573 21 C 8.356880 6.405035 6.528724 6.143629 6.764496 22 C 9.233409 7.485462 7.595815 7.341335 7.878816 23 C 9.229294 7.676554 7.630752 7.540171 7.927118 24 C 8.337944 6.830256 6.598511 6.595056 6.865482 25 C 7.362420 5.630383 5.342182 5.233175 5.556335 26 C 3.298433 2.513575 1.523527 2.534455 2.996352 27 C 3.698462 3.578584 2.531648 3.620543 3.664088 28 C 4.368063 4.719046 3.806486 4.768241 4.659181 29 C 4.692150 5.078043 4.349579 5.121795 5.098812 30 C 4.377422 4.391278 3.848008 4.420007 4.640088 31 C 3.687255 3.108497 2.562035 3.122627 3.617300 32 H 3.127963 4.450961 5.212202 6.617678 7.616828 33 H 1.081244 2.861085 3.568698 4.865852 5.897358 34 H 4.335536 2.645418 1.922152 2.490588 3.086363 35 H 4.918217 2.741259 2.168083 1.093867 2.154941 36 H 8.121786 5.739940 5.873585 4.948500 5.670587 37 H 8.604375 6.557613 6.819651 6.309626 7.042767 38 H 10.074179 8.348332 8.558680 8.273507 8.858489 39 H 8.582923 7.287360 6.940352 7.071511 7.207830 40 H 6.806483 5.139081 4.622452 4.606710 4.783138 41 H 3.970077 3.816286 2.721735 3.860953 3.815911 42 H 5.524750 6.125767 5.433381 6.173122 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353372 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727265 4.170430 46 H 6.043578 4.214329 2.777254 2.166532 1.092312 47 H 6.835098 4.710517 3.511528 2.171883 1.093110 48 H 5.861843 4.238080 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719910 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754901 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375723 28 C 6.125460 8.527670 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867106 8.209152 7.960238 12.736002 9.093681 31 C 4.524969 6.847028 6.606919 11.493038 7.764080 32 H 6.734756 7.891969 7.002997 8.833029 7.088812 33 H 5.726392 7.627605 7.211633 11.268003 8.068058 34 H 2.449423 4.198627 3.183605 7.107944 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030587 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511048 8.766984 8.659814 13.627682 9.867904 44 H 3.387559 5.143022 5.010748 9.886219 6.130931 45 H 2.546514 3.913563 3.528523 8.130970 4.476560 46 H 2.764271 4.797624 4.187034 8.566519 5.081475 47 H 2.690367 4.481638 4.391714 9.422112 5.575195 48 H 3.434141 5.704552 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037085 7.928977 6.716760 27 C 8.706950 9.616769 9.374744 8.153609 7.066762 28 C 10.089812 11.000319 10.734775 9.492237 8.429262 29 C 10.846838 11.857042 11.718214 10.530611 9.386345 30 C 10.325535 11.435312 11.459012 10.365931 9.133229 31 C 8.970768 10.103973 10.188217 9.146918 7.882897 32 H 7.861684 8.307901 8.037750 7.274567 6.769193 33 H 9.091101 10.051049 10.100856 9.189846 8.135209 34 H 5.119821 6.011380 5.855897 4.737735 3.548392 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271651 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394915 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056705 8.683342 7.410344 6.424798 42 H 11.924513 12.923852 12.756460 11.548457 10.425895 43 H 11.052971 12.214991 12.322073 11.275183 10.009884 44 H 7.096863 8.254958 8.566856 7.787654 6.550975 45 H 5.418787 6.521225 6.821032 6.100099 4.907627 46 H 6.437414 7.422770 7.300722 6.143303 4.914373 47 H 6.772030 7.925773 8.079172 7.113914 5.803914 48 H 7.827756 8.929298 8.928943 7.816095 6.534922 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636810 6.471272 7.242275 7.251110 33 H 3.123101 3.608476 4.018150 4.037125 3.598053 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037041 4.994120 5.048806 4.095585 36 H 7.295105 8.311705 9.598269 10.022410 9.203770 37 H 8.338182 9.148761 10.518072 11.161007 10.515360 38 H 10.058896 10.640912 12.026475 12.853656 12.385883 39 H 8.153807 8.194048 9.479225 10.610477 10.587436 40 H 5.895924 6.129905 7.470285 8.476706 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912011 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238669 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107735 4.159383 0.000000 34 H 4.433068 4.956618 4.914228 0.000000 35 H 2.824334 7.117138 4.793908 3.491830 0.000000 36 H 7.844005 8.692565 8.555316 5.240096 5.202169 37 H 9.137865 8.320783 9.275929 5.648718 6.813207 38 H 11.038839 9.063650 10.896922 7.035364 8.940034 39 H 9.445046 7.327799 9.457079 5.023236 8.080636 40 H 7.124032 6.406676 7.537750 2.760473 5.623174 41 H 3.368442 5.282092 4.153957 3.166232 4.518357 42 H 3.389593 8.028338 4.804120 6.929048 6.056314 43 H 2.135144 8.044034 4.123776 6.554277 4.566896 44 H 2.794774 5.150980 2.700692 3.634143 2.571260 45 H 4.099360 4.583054 3.797435 2.546994 3.019468 46 H 4.247885 7.381619 6.215938 2.660787 3.061638 47 H 4.429022 8.571896 6.826817 3.898463 2.516649 48 H 3.068107 7.874332 5.718269 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759013 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814389 10.102520 7.348764 5.443095 42 H 11.085498 12.244305 13.925659 11.587176 9.496221 43 H 9.711950 11.159192 13.134129 11.549274 9.234252 44 H 6.034587 7.108897 9.064576 8.301791 6.104184 45 H 4.819498 5.519753 7.341633 6.672086 4.591760 46 H 5.809221 6.874064 8.448865 6.369910 4.033737 47 H 5.372339 6.959540 8.856135 7.532490 5.145953 48 H 6.701112 8.107869 9.919505 8.081777 5.695863 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563340 7.190332 6.075223 1.773788 0.000000 46 H 3.492220 6.400045 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917825 4.818018 48 H 3.550422 5.136697 4.551163 4.417390 4.731642 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0154041738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000049 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2959 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 380. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 0.000000106 -0.000001054 -0.000000652 2 9 0.000000061 -0.000000195 -0.000000170 3 9 0.000000890 0.000001375 0.000000546 4 8 0.000000129 0.000000455 0.000000132 5 7 -0.000000805 0.000000478 0.000000860 6 7 -0.000000624 -0.000000018 0.000000431 7 7 -0.000001075 0.000000767 0.000001309 8 7 0.000000330 -0.000000459 -0.000000407 9 7 -0.000000302 -0.000000188 0.000000012 10 6 -0.000000761 0.000000910 0.000001077 11 6 -0.000000291 0.000000287 0.000000450 12 6 -0.000000443 0.000000235 0.000000300 13 6 0.000000358 -0.000000153 0.000000001 14 6 0.000000279 -0.000000179 -0.000000421 15 6 0.000000721 -0.000000095 -0.000000603 16 6 -0.000000319 -0.000000377 -0.000000615 17 6 -0.000000316 -0.000001080 -0.000000661 18 6 -0.000000279 -0.000000567 -0.000000320 19 6 -0.000000263 -0.000000190 -0.000000151 20 6 -0.000000176 -0.000000554 -0.000000370 21 6 -0.000000394 -0.000000839 -0.000000239 22 6 -0.000000540 -0.000000714 -0.000000356 23 6 -0.000000105 -0.000000439 -0.000000086 24 6 0.000000122 -0.000000105 -0.000000021 25 6 0.000000120 -0.000000194 -0.000000281 26 6 0.000000294 0.000000473 -0.000000015 27 6 0.000000317 0.000000796 0.000000475 28 6 0.000000906 0.000000861 0.000000346 29 6 0.000000537 0.000000907 0.000000281 30 6 0.000000228 0.000000479 0.000000293 31 6 0.000000279 0.000000080 0.000000156 32 1 -0.000000995 0.000000784 0.000001279 33 1 -0.000000554 0.000000381 0.000000812 34 1 0.000000173 0.000000202 -0.000000055 35 1 0.000000172 -0.000000442 -0.000000429 36 1 -0.000000343 -0.000001294 -0.000000914 37 1 -0.000000588 -0.000001141 -0.000000567 38 1 -0.000000664 -0.000000961 -0.000000399 39 1 0.000000266 0.000000215 -0.000000020 40 1 0.000000331 0.000000044 -0.000000222 41 1 0.000000568 0.000000877 0.000000368 42 1 0.000000762 0.000001054 0.000000304 43 1 0.000000295 0.000000339 0.000000041 44 1 -0.000000502 -0.000000276 0.000000194 45 1 -0.000000563 -0.000000276 0.000000122 46 1 0.000000887 0.000000092 -0.000000467 47 1 0.000000879 -0.000000348 -0.000000840 48 1 0.000000895 0.000000044 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000063 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= -2.05D-11 DEPred=-3.76D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.98369647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535330D-03 Quartic linear search produced a step of -0.30880. Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 -0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 -0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 -0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 0.00000 -0.00000 0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 -0.00000 0.00000 2.26171 A6 1.78627 -0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 -0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 0.00000 -0.00000 0.00000 -0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 -0.00000 0.00000 0.00000 1.85545 A18 1.92723 0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 -0.00000 -0.00000 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-0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 -0.00000 0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.521571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973210 6.686267 2 9 0 -2.017048 10.803559 2.800267 3 9 0 2.367685 9.393042 -0.053800 4 8 0 1.083265 8.432204 4.456985 5 7 0 1.115171 11.191255 5.098502 6 7 0 2.098570 10.919097 5.979710 7 7 0 2.727760 12.578485 4.577371 8 7 0 -0.485002 7.382058 6.489160 9 7 0 3.758849 4.215551 11.981485 10 6 0 3.039446 11.775696 5.626273 11 6 0 1.508609 12.177244 4.271043 12 6 0 -0.112513 10.433355 5.107232 13 6 0 -0.056901 9.194243 4.173445 14 6 0 -1.349254 8.335516 4.372092 15 6 0 -1.353001 7.109451 3.452109 16 6 0 -1.469537 7.890085 5.802524 17 6 0 -2.182035 7.279770 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977921 4.697876 11.268852 20 6 0 0.125391 6.445014 8.681240 21 6 0 -0.112221 6.373134 10.060942 22 6 0 0.817153 5.799507 10.912013 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268011 5.364677 9.017976 25 6 0 1.329350 5.937622 8.174892 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174573 9.305664 1.964306 28 6 0 1.282521 9.740931 0.652591 29 6 0 0.310024 10.521386 0.047565 30 6 0 -0.809291 10.873658 0.794002 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984007 11.826395 6.150796 33 1 0 0.881836 12.566874 3.480834 34 1 0 0.929523 8.011449 5.323503 35 1 0 -2.212379 8.964078 4.134459 36 1 0 -2.732090 7.071789 8.952312 37 1 0 -1.024532 6.785497 10.479746 38 1 0 0.627214 5.750512 11.978819 39 1 0 3.196440 4.971480 8.617813 40 1 0 1.520094 5.990611 7.108878 41 1 0 1.954790 8.699936 2.408056 42 1 0 0.430103 10.843366 -0.980664 43 1 0 -1.602562 11.481861 0.373419 44 1 0 -0.937597 11.088654 4.821834 45 1 0 -0.264825 10.108361 6.138164 46 1 0 -0.464710 6.500489 3.634450 47 1 0 -2.240780 6.497987 3.633350 48 1 0 -1.355309 7.415911 2.403195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240280 4.787496 0.000000 5 N 5.431364 3.904228 5.598979 2.832829 0.000000 6 N 5.897992 5.201974 6.229327 3.087745 1.348211 7 N 7.617662 5.368581 5.632446 4.462118 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690847 13.175350 9.030893 10.150120 10 C 7.183259 5.873627 6.196090 4.046334 2.079170 11 C 6.594929 4.059613 5.214793 3.773701 1.345978 12 C 4.082272 3.014365 5.819784 2.420188 1.442809 13 C 4.030446 2.884041 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714104 3.809499 5.599079 2.948702 5.046147 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987029 5.904093 18 C 2.541439 6.340810 8.784344 4.085921 5.319629 19 C 8.185959 11.573505 12.272710 7.996028 9.149154 20 C 3.980823 7.627110 9.487870 4.765583 6.028472 21 C 4.697831 8.716332 10.843329 6.088784 7.024713 22 C 6.071533 9.943523 11.643311 6.976338 7.934524 23 C 6.761468 10.213690 11.229751 6.781303 7.979720 24 C 6.292359 9.306078 9.926469 5.622810 7.116202 25 C 4.977434 7.985131 8.984956 4.484008 6.091856 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585881 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695385 32 H 7.961158 6.948734 6.857894 4.775335 3.121048 33 H 6.793470 3.460634 4.977408 4.253110 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193157 35 H 2.838203 2.280770 6.221134 3.353831 4.118530 36 H 2.449561 7.230840 10.606883 6.051085 6.828124 37 H 4.422072 8.723779 11.369345 6.590001 7.276457 38 H 6.770049 10.806073 12.691776 7.998590 8.785132 39 H 7.118074 9.748715 9.769029 5.809872 7.443308 40 H 4.919146 7.364779 7.974892 3.631079 5.590373 41 H 6.557861 4.511602 2.590678 2.242620 3.761665 42 H 8.861470 4.503951 2.591667 5.984007 6.127528 43 H 7.349192 2.553719 4.506500 5.761040 5.458657 44 H 4.156934 2.309378 6.129583 3.357636 2.073869 45 H 3.483355 3.833425 6.766255 2.730057 2.039104 46 H 4.209358 4.649949 5.476542 2.608508 5.161662 47 H 3.466507 4.391131 6.573764 3.933046 5.952801 48 H 4.608316 3.474439 4.879196 3.346274 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409651 6.401533 0.000000 9 N 9.149609 11.217072 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202392 1.319530 5.646976 11.309423 2.083590 12 C 2.426119 3.598539 3.370294 10.045092 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285088 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728483 6.915862 3.170397 10.356444 6.767158 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986429 8.013302 2.305159 7.757096 7.302856 18 C 5.199795 7.333550 1.377326 6.859996 6.501426 19 C 8.212908 10.341300 6.483990 1.162038 9.051962 20 C 5.586512 7.825185 2.460863 5.391117 6.800052 21 C 6.496909 8.754508 3.730217 4.829993 7.667266 22 C 7.223561 9.472732 4.874598 3.508028 8.282057 23 C 7.153953 9.352111 5.086559 2.591445 8.114439 24 C 6.333352 8.483476 4.247802 3.510765 7.293828 25 C 5.497782 7.681066 2.867047 4.833027 6.595680 26 C 4.046129 4.374285 4.428894 11.355115 4.672013 27 C 4.424975 4.466749 5.189292 11.529597 4.794665 28 C 5.516540 5.054140 6.538650 12.845461 5.653722 29 C 6.208657 5.531387 7.209826 13.931131 6.336010 30 C 5.945527 5.452618 6.688143 13.797031 6.243180 31 C 4.932886 4.895909 5.361837 12.574545 5.461994 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148219 12.258992 3.143907 34 H 3.201827 4.964694 1.937981 8.169618 4.325853 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853715 8.903582 3.348550 7.711438 8.154747 37 H 6.862269 9.081654 4.070842 5.633877 8.060658 38 H 8.054095 10.286638 5.833980 3.487585 9.081659 39 H 6.598413 8.626202 4.888258 3.493139 7.434468 40 H 5.089167 7.160102 2.518052 5.648465 6.162285 41 H 4.207382 4.510715 4.934045 10.724499 4.581888 42 H 7.157956 6.259522 8.283498 14.934048 7.164463 43 H 6.741334 6.134124 7.447121 14.706841 7.016199 44 H 3.253881 3.964114 4.089458 10.979834 4.115340 45 H 2.503604 4.182481 2.757609 9.222774 3.736341 46 H 5.620920 6.929862 2.987799 9.629765 6.638846 47 H 6.624317 7.908857 3.466986 10.530737 7.727014 48 H 6.082192 6.931859 4.177761 11.319919 6.979243 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370259 1.552562 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877244 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201076 4.781597 4.814265 3.912139 4.671085 18 C 6.654103 4.379653 4.269154 3.668531 4.344413 19 C 10.347422 8.967277 8.931532 8.917520 9.256028 20 C 7.363531 5.360689 5.283153 4.931260 5.474571 21 C 8.356896 6.405047 6.528731 6.143631 6.764493 22 C 9.233424 7.485473 7.595821 7.341337 7.878813 23 C 9.229297 7.676557 7.630753 7.540171 7.927117 24 C 8.337934 6.830250 6.598505 6.595054 6.865482 25 C 7.362408 5.630375 5.342176 5.233173 5.556336 26 C 3.298431 2.513575 1.523527 2.534455 2.996351 27 C 3.698458 3.578584 2.531648 3.620543 3.664088 28 C 4.368059 4.719046 3.806485 4.768241 4.659180 29 C 4.692147 5.078043 4.349579 5.121794 5.098811 30 C 4.377421 4.391278 3.848008 4.420006 4.640087 31 C 3.687254 3.108497 2.562035 3.122626 3.617299 32 H 3.127963 4.450961 5.212204 6.617680 7.616831 33 H 1.081244 2.861085 3.568695 4.865850 5.897354 34 H 4.335535 2.645419 1.922151 2.490588 3.086362 35 H 4.918216 2.741259 2.168082 1.093867 2.154942 36 H 8.121791 5.739943 5.873586 4.948500 5.670585 37 H 8.604402 6.557633 6.819663 6.309631 7.042764 38 H 10.074202 8.348348 8.558688 8.273509 8.858485 39 H 8.582903 7.287347 6.940343 7.071508 7.207832 40 H 6.806458 5.139063 4.622438 4.606706 4.783142 41 H 3.970072 3.816286 2.721735 3.860952 3.815910 42 H 5.524748 6.125767 5.433380 6.173121 6.063914 43 H 5.035317 5.072337 4.697070 5.094412 5.353370 44 H 2.733556 1.091619 2.187425 2.819839 4.228801 45 H 3.303254 1.091623 2.176917 2.727265 4.170430 46 H 6.043574 4.214328 2.777253 2.166532 1.092312 47 H 6.835096 4.710517 3.511528 2.171883 1.093110 48 H 5.861842 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.609000 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027639 2.501792 3.716788 1.401857 22 C 5.975478 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156201 3.761360 2.484649 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765070 27 C 4.871047 7.235786 6.555914 10.538422 7.375724 28 C 6.125460 8.527671 7.908388 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847028 6.606919 11.493038 7.764080 32 H 6.734758 7.891971 7.003000 8.833034 7.088817 33 H 5.726391 7.627609 7.211636 11.268005 8.068061 34 H 2.449424 4.198628 3.183607 7.107945 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699480 36 H 3.490675 1.080480 2.214035 6.603488 2.937945 37 H 4.826443 2.740042 2.728142 4.582627 2.161683 38 H 6.864456 5.069371 4.647675 2.671689 3.407079 39 H 6.181864 5.880757 4.631888 2.674063 3.406856 40 H 3.775242 4.030591 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766984 8.659814 13.627683 9.867904 44 H 3.387559 5.143023 5.010750 9.886221 6.130933 45 H 2.546514 3.913566 3.528526 8.130972 4.476563 46 H 2.764272 4.797623 4.187033 8.566517 5.081474 47 H 2.690366 4.481635 4.391711 9.422109 5.575192 48 H 3.434141 5.704550 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037219 9.080051 9.037085 7.928972 6.716754 27 C 8.706956 9.616774 9.374744 8.153603 7.066756 28 C 10.089817 11.000323 10.734775 9.492231 8.429256 29 C 10.846843 11.857047 11.718214 10.530605 9.386339 30 C 10.325541 11.435317 11.459012 10.365926 9.133223 31 C 8.970774 10.103978 10.188217 9.146912 7.882891 32 H 7.861703 8.307920 8.037755 7.274556 6.769181 33 H 9.091116 10.051063 10.100859 9.189836 8.135197 34 H 5.119827 6.011386 5.855898 4.737730 3.548385 35 H 6.800504 8.070180 8.399377 7.541772 6.166715 36 H 2.929317 4.249265 5.271654 5.283896 4.287891 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261550 9.056710 8.683342 7.410338 6.424792 42 H 11.924519 12.923857 12.756460 11.548452 10.425889 43 H 11.052977 12.214996 12.322073 11.275178 10.009878 44 H 7.096874 8.254968 8.566858 7.787647 6.550967 45 H 5.418800 6.521237 6.821034 6.100092 4.907618 46 H 6.437411 7.422767 7.300721 6.143304 4.914375 47 H 6.772022 7.925765 8.079169 7.113915 5.803915 48 H 7.827754 8.929296 8.928942 7.816095 6.534923 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647199 5.636816 6.471278 7.242280 7.251113 33 H 3.123095 3.608468 4.018142 4.037119 3.598049 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095583 36 H 7.295106 8.311705 9.598269 10.022410 9.203770 37 H 8.338193 9.148772 10.518082 11.161018 10.515371 38 H 10.058904 10.640919 12.026483 12.853664 12.385891 39 H 8.153798 8.194038 9.479215 10.610467 10.587427 40 H 5.895912 6.129893 7.470273 8.476694 8.315518 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320655 3.653168 4.737590 5.443673 5.226040 47 H 4.006114 4.725823 5.640501 5.962567 5.409026 48 H 2.663567 3.188118 3.927910 4.238668 3.852747 31 32 33 34 35 31 C 0.000000 32 H 6.504160 0.000000 33 H 3.107732 4.159383 0.000000 34 H 4.433068 4.956621 4.914225 0.000000 35 H 2.824333 7.117139 4.793906 3.491830 0.000000 36 H 7.844005 8.692567 8.555320 5.240098 5.202169 37 H 9.137876 8.320813 9.275955 5.648728 6.813213 38 H 11.038847 9.063678 10.896943 7.035372 8.940038 39 H 9.445037 7.327776 9.457059 5.023226 8.080633 40 H 7.124021 6.406649 7.537726 2.760458 5.623169 41 H 3.368442 5.282098 4.153949 3.166231 4.518356 42 H 3.389593 8.028343 4.804113 6.929047 6.056313 43 H 2.135144 8.044037 4.123774 6.554277 4.566895 44 H 2.794775 5.150979 2.700695 3.634143 2.571259 45 H 4.099360 4.583052 3.797437 2.546994 3.019468 46 H 4.247883 7.381622 6.215932 2.660786 3.061638 47 H 4.429021 8.571898 6.826814 3.898462 2.516649 48 H 3.068106 7.874337 5.718265 3.755439 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.710673 2.458999 0.000000 39 H 6.298464 4.957222 4.301647 0.000000 40 H 4.759019 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814398 10.102528 7.348753 5.443082 42 H 11.085498 12.244316 13.925667 11.587167 9.496210 43 H 9.711950 11.159203 13.134137 11.549265 9.234242 44 H 6.034588 7.108916 9.064591 8.301779 6.104167 45 H 4.819502 5.519775 7.341650 6.672073 4.591741 46 H 5.809221 6.874060 8.448861 6.369913 4.033742 47 H 5.372335 6.959530 8.856125 7.532493 5.145960 48 H 6.701110 8.107867 9.919502 8.081778 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492219 6.400043 6.061608 4.762852 4.396053 47 H 4.894153 6.877868 5.989447 4.917825 4.818018 48 H 3.550423 5.136697 4.551162 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153605472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2459 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2410 2234. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000104 -0.000001006 -0.000000791 2 9 -0.000000057 -0.000000141 -0.000000101 3 9 0.000000856 0.000001383 0.000000586 4 8 0.000000189 0.000000344 0.000000132 5 7 -0.000000428 0.000000033 0.000000435 6 7 -0.000000781 0.000000477 0.000000890 7 7 -0.000000759 0.000000571 0.000000932 8 7 0.000000107 -0.000000369 -0.000000281 9 7 -0.000000241 -0.000000185 0.000000035 10 6 -0.000000876 0.000000625 0.000001067 11 6 -0.000000769 0.000000795 0.000001036 12 6 -0.000000363 -0.000000083 0.000000191 13 6 0.000000089 0.000000055 0.000000076 14 6 0.000000285 -0.000000231 -0.000000351 15 6 0.000000750 -0.000000113 -0.000000568 16 6 0.000000010 -0.000000482 -0.000000482 17 6 -0.000000165 -0.000001041 -0.000000724 18 6 -0.000000093 -0.000000681 -0.000000458 19 6 -0.000000215 -0.000000294 -0.000000035 20 6 -0.000000140 -0.000000550 -0.000000410 21 6 -0.000000396 -0.000000825 -0.000000439 22 6 -0.000000476 -0.000000707 -0.000000317 23 6 -0.000000208 -0.000000345 -0.000000220 24 6 0.000000030 -0.000000076 -0.000000157 25 6 0.000000085 -0.000000205 -0.000000173 26 6 0.000000279 0.000000354 0.000000160 27 6 0.000000576 0.000000747 0.000000226 28 6 0.000000681 0.000001005 0.000000329 29 6 0.000000604 0.000000839 0.000000350 30 6 0.000000415 0.000000447 0.000000079 31 6 0.000000180 0.000000239 -0.000000011 32 1 -0.000000944 0.000000782 0.000001259 33 1 -0.000000602 0.000000455 0.000000748 34 1 0.000000151 0.000000173 0.000000041 35 1 0.000000165 -0.000000431 -0.000000448 36 1 -0.000000359 -0.000001306 -0.000000835 37 1 -0.000000599 -0.000001107 -0.000000544 38 1 -0.000000639 -0.000000948 -0.000000360 39 1 0.000000230 0.000000204 0.000000024 40 1 0.000000286 0.000000026 -0.000000152 41 1 0.000000582 0.000000874 0.000000368 42 1 0.000000732 0.000001029 0.000000409 43 1 0.000000312 0.000000316 0.000000079 44 1 -0.000000492 -0.000000214 0.000000130 45 1 -0.000000530 -0.000000241 0.000000125 46 1 0.000000871 0.000000085 -0.000000475 47 1 0.000000871 -0.000000342 -0.000000845 48 1 0.000000900 0.000000066 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.05D-11 DEPred=-8.52D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.02419023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 -0.00000 0.00000 0.00000 0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A5 2.26171 -0.00000 0.00000 -0.00000 -0.00000 2.26171 A6 1.78627 -0.00000 0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 0.00000 0.00000 -0.00000 -0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A17 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.91282 -0.00000 0.00000 0.00000 0.00000 1.91282 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A22 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86998 -0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 -0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 0.00000 -0.00000 -0.00000 1.90425 A32 1.89010 0.00000 0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A34 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A35 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A36 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A43 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A44 2.24731 -0.00000 0.00000 -0.00000 -0.00000 2.24731 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20511 0.00000 0.00000 -0.00000 -0.00000 2.20511 A48 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11597 A49 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A50 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A51 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A52 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A53 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A54 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A55 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A56 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A61 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A62 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A63 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A64 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A65 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A66 2.09909 -0.00000 0.00000 0.00000 0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A71 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A74 2.13558 0.00000 0.00000 0.00000 0.00000 2.13558 A75 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A78 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A80 2.08033 -0.00000 0.00000 -0.00000 -0.00000 2.08033 A81 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A82 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A83 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14345 -0.00000 0.00000 -0.00000 -0.00000 3.14345 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 3.11784 0.00000 0.00000 0.00000 0.00000 3.11784 D3 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D4 -3.11071 -0.00000 0.00000 0.00000 0.00000 -3.11071 D5 1.23882 -0.00000 0.00000 -0.00000 -0.00000 1.23882 D6 -0.86957 0.00000 0.00000 -0.00000 -0.00000 -0.86957 D7 -2.96656 -0.00000 0.00000 -0.00000 -0.00000 -2.96656 D8 0.00357 -0.00000 0.00000 -0.00001 -0.00001 0.00356 D9 3.10747 -0.00000 0.00000 -0.00000 -0.00000 3.10747 D10 -0.00507 0.00000 0.00000 0.00001 0.00001 -0.00506 D11 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D12 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10461 D13 0.04511 -0.00000 0.00000 -0.00000 -0.00000 0.04511 D14 -1.58240 -0.00000 0.00000 0.00000 0.00000 -1.58240 D15 2.55480 -0.00000 0.00000 0.00000 0.00000 2.55480 D16 0.51289 -0.00000 0.00000 0.00000 0.00000 0.51289 D17 1.51313 0.00000 0.00000 0.00001 0.00001 1.51314 D18 -0.63285 0.00000 0.00000 0.00001 0.00001 -0.63284 D19 -2.67476 0.00000 0.00000 0.00001 0.00001 -2.67475 D20 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D21 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D22 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D23 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D24 0.00406 -0.00000 0.00000 -0.00001 -0.00001 0.00405 D25 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D26 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D28 0.01298 -0.00000 0.00000 0.00000 0.00000 0.01298 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D30 0.90269 0.00000 0.00000 0.00000 0.00000 0.90269 D31 3.02132 -0.00000 0.00000 0.00000 0.00000 3.02132 D32 -1.14871 0.00000 0.00000 0.00000 0.00000 -1.14871 D33 3.03513 0.00000 0.00000 0.00000 0.00000 3.03513 D34 -1.12943 -0.00000 0.00000 -0.00000 -0.00000 -1.12943 D35 0.98373 0.00000 0.00000 0.00000 0.00000 0.98373 D36 -1.15919 0.00000 0.00000 0.00000 0.00000 -1.15919 D37 0.95944 -0.00000 0.00000 -0.00000 -0.00000 0.95944 D38 3.07259 -0.00000 0.00000 0.00000 0.00000 3.07259 D39 -1.04401 -0.00000 0.00000 0.00000 0.00000 -1.04401 D40 1.08436 0.00000 0.00000 0.00000 0.00000 1.08436 D41 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D42 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12476 D43 -1.03007 0.00000 0.00000 0.00000 0.00000 -1.03007 D44 1.03396 -0.00000 0.00000 0.00000 0.00000 1.03396 D45 1.01931 -0.00000 0.00000 0.00000 0.00000 1.01931 D46 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D47 -1.07149 -0.00000 0.00000 0.00000 0.00000 -1.07149 D48 -0.01833 -0.00000 0.00000 -0.00000 -0.00000 -0.01833 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D50 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 D51 -1.05946 0.00000 0.00000 -0.00000 -0.00000 -1.05946 D52 -2.11596 -0.00000 0.00000 0.00000 0.00000 -2.11596 D53 1.04395 -0.00000 0.00000 0.00000 0.00000 1.04395 D54 1.00320 -0.00000 0.00000 0.00000 0.00000 1.00321 D55 3.09938 -0.00000 0.00000 0.00000 0.00000 3.09938 D56 -1.09080 -0.00000 0.00000 0.00000 0.00000 -1.09080 D57 -1.13480 0.00000 0.00000 0.00000 0.00000 -1.13480 D58 0.96138 0.00000 0.00000 0.00000 0.00000 0.96138 D59 3.05438 0.00000 0.00000 0.00000 0.00000 3.05438 D60 3.08244 0.00000 0.00000 0.00000 0.00000 3.08244 D61 -1.10456 -0.00000 0.00000 0.00000 0.00000 -1.10456 D62 0.98844 0.00000 0.00000 0.00000 0.00000 0.98844 D63 2.35966 -0.00000 0.00000 -0.00000 -0.00000 2.35966 D64 -0.80823 -0.00000 0.00000 -0.00000 -0.00000 -0.80823 D65 -1.77583 -0.00000 0.00000 -0.00000 -0.00000 -1.77584 D66 1.33947 -0.00000 0.00000 -0.00000 -0.00000 1.33947 D67 0.29888 -0.00000 0.00000 -0.00000 -0.00000 0.29888 D68 -2.86900 0.00000 0.00000 -0.00000 -0.00000 -2.86900 D69 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D70 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D71 3.10266 0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D73 2.87362 -0.00000 0.00000 -0.00001 -0.00001 2.87360 D74 -0.27036 -0.00000 0.00000 -0.00001 -0.00001 -0.27037 D75 -0.28525 -0.00000 0.00000 -0.00001 -0.00001 -0.28526 D76 2.85396 -0.00000 0.00000 -0.00001 -0.00001 2.85395 D77 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D78 -0.03349 -0.00000 0.00000 -0.00000 -0.00000 -0.03349 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11046 -0.00000 0.00000 -0.00000 -0.00000 3.11046 D81 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D84 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D87 -3.11575 0.00000 0.00000 0.00000 0.00000 -3.11575 D88 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D89 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D90 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D91 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D92 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D93 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D94 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D95 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D96 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13431 0.00000 0.00000 -0.00000 -0.00000 -3.13431 D99 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12474 0.00000 0.00000 0.00000 0.00000 -3.12474 D102 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D106 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D112 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D124 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 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=-4.185689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686266 2 9 0 -2.017049 10.803558 2.800266 3 9 0 2.367688 9.393047 -0.053798 4 8 0 1.083265 8.432204 4.456984 5 7 0 1.115169 11.191255 5.098503 6 7 0 2.098569 10.919097 5.979711 7 7 0 2.727755 12.578488 4.577373 8 7 0 -0.485001 7.382056 6.489158 9 7 0 3.758848 4.215552 11.981486 10 6 0 3.039443 11.775697 5.626273 11 6 0 1.508603 12.177250 4.271050 12 6 0 -0.112515 10.433353 5.107233 13 6 0 -0.056901 9.194242 4.173445 14 6 0 -1.349254 8.335514 4.372091 15 6 0 -1.352998 7.109449 3.452107 16 6 0 -1.469536 7.890082 5.802522 17 6 0 -2.182034 7.279768 8.045878 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977921 4.697876 11.268853 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373149 10.060943 22 6 0 0.817160 5.799522 10.912014 23 6 0 2.015259 5.289619 10.393449 24 6 0 2.268004 5.364661 9.017974 25 6 0 1.329343 5.937606 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305666 1.964307 28 6 0 1.282523 9.740934 0.652592 29 6 0 0.310025 10.521389 0.047566 30 6 0 -0.809290 10.873660 0.794003 31 6 0 -0.914875 10.437469 2.104076 32 1 0 3.984006 11.826394 6.150793 33 1 0 0.881827 12.566882 3.480843 34 1 0 0.929523 8.011448 5.323503 35 1 0 -2.212379 8.964075 4.134457 36 1 0 -2.732089 7.071786 8.952310 37 1 0 -1.024518 6.785525 10.479748 38 1 0 0.627226 5.750541 11.978822 39 1 0 3.196427 4.971452 8.617810 40 1 0 1.520082 5.990584 7.108874 41 1 0 1.954792 8.699939 2.408056 42 1 0 0.430106 10.843370 -0.980663 43 1 0 -1.602561 11.481862 0.373419 44 1 0 -0.937599 11.088651 4.821834 45 1 0 -0.264827 10.108359 6.138165 46 1 0 -0.464707 6.500487 3.634450 47 1 0 -2.240777 6.497984 3.633346 48 1 0 -1.355304 7.415909 2.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899460 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240281 4.787496 0.000000 5 N 5.431362 3.904227 5.598979 2.832830 0.000000 6 N 5.897992 5.201973 6.229325 3.087745 1.348211 7 N 7.617660 5.368580 5.632445 4.462119 2.190074 8 N 2.554128 5.259446 7.415673 2.773446 4.359411 9 N 9.344968 12.690848 13.175350 9.030893 10.150120 10 C 7.183259 5.873626 6.196086 4.046333 2.079170 11 C 6.594927 4.059612 5.214798 3.773705 1.345978 12 C 4.082270 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884042 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435920 3.841394 15 C 3.714105 3.809501 5.599080 2.948701 5.046148 16 C 1.736434 4.219200 7.160983 2.936182 4.251363 17 C 1.713962 6.321452 9.527364 4.987028 5.904091 18 C 2.541439 6.340809 8.784344 4.085920 5.319628 19 C 8.185959 11.573505 12.272711 7.996028 9.149154 20 C 3.980823 7.627109 9.487870 4.765582 6.028471 21 C 4.697831 8.716326 10.843324 6.088778 7.024700 22 C 6.071533 9.943519 11.643307 6.976334 7.934513 23 C 6.761467 10.213689 11.229751 6.781303 7.979719 24 C 6.292358 9.306082 9.926474 5.622815 7.116212 25 C 4.977433 7.985136 8.984961 4.484015 6.091867 26 C 5.256064 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658164 28 C 7.585882 4.077848 1.340745 4.028136 4.679483 29 C 7.827603 3.615557 2.348916 4.940199 5.158386 30 C 6.911246 2.342795 3.606130 4.791650 4.725795 31 C 5.591025 1.354064 4.064782 3.681010 3.695384 32 H 7.961158 6.948732 6.857887 4.775333 3.121048 33 H 6.793467 3.460633 4.977419 4.253116 2.136264 34 H 4.123364 4.779632 5.735198 0.975462 3.193158 35 H 2.838203 2.280771 6.221134 3.353831 4.118530 36 H 2.449562 7.230840 10.606883 6.051084 6.828121 37 H 4.422073 8.723769 11.369337 6.589991 7.276435 38 H 6.770049 10.806066 12.691769 7.998583 8.785115 39 H 7.118073 9.748723 9.769038 5.809882 7.443326 40 H 4.919144 7.364789 7.974903 3.631093 5.590396 41 H 6.557861 4.511603 2.590678 2.242621 3.761666 42 H 8.861470 4.503951 2.591667 5.984008 6.127528 43 H 7.349192 2.553719 4.506499 5.761040 5.458656 44 H 4.156932 2.309378 6.129583 3.357636 2.073868 45 H 3.483353 3.833426 6.766255 2.730058 2.039104 46 H 4.209358 4.649951 5.476544 2.608508 5.161663 47 H 3.466509 4.391132 6.573764 3.933045 5.952802 48 H 4.608318 3.474440 4.879195 3.346272 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202393 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370294 10.045091 3.464986 13 C 3.299056 4.401203 2.971501 10.015628 4.285087 14 C 4.598567 5.887866 2.477497 10.048368 5.715636 15 C 5.728482 6.915862 3.170397 10.356444 6.767156 16 C 4.683770 6.410881 1.303407 8.889194 5.954827 17 C 5.986428 8.013300 2.305159 7.757095 7.302855 18 C 5.199794 7.333549 1.377326 6.859996 6.501425 19 C 8.212908 10.341301 6.483990 1.162038 9.051963 20 C 5.586511 7.825185 2.460863 5.391117 6.800051 21 C 6.496895 8.754495 3.730215 4.829993 7.667252 22 C 7.223549 9.472720 4.874596 3.508028 8.282045 23 C 7.153953 9.352112 5.086559 2.591445 8.114439 24 C 6.333364 8.483490 4.247803 3.510765 7.293842 25 C 5.497796 7.681080 2.867049 4.833027 6.595695 26 C 4.046128 4.374284 4.428894 11.355115 4.672010 27 C 4.424974 4.466749 5.189292 11.529597 4.794661 28 C 5.516538 5.054138 6.538651 12.845461 5.653718 29 C 6.208656 5.531385 7.209827 13.931131 6.336007 30 C 5.945526 5.452616 6.688143 13.797031 6.243177 31 C 4.932885 4.895907 5.361837 12.574545 5.461992 32 H 2.099364 2.149293 6.311787 9.590235 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201827 4.964695 1.937980 8.169618 4.325852 35 H 5.080486 6.137188 3.321330 10.944400 6.141040 36 H 6.853714 8.903580 3.348550 7.711436 8.154746 37 H 6.862246 9.081629 4.070839 5.633877 8.060634 38 H 8.054077 10.286619 5.833978 3.487586 9.081639 39 H 6.598434 8.626226 4.888260 3.493139 7.434493 40 H 5.089194 7.160129 2.518055 5.648465 6.162312 41 H 4.207380 4.510715 4.934045 10.724500 4.581885 42 H 7.157954 6.259520 8.283498 14.934049 7.164459 43 H 6.741333 6.134122 7.447121 14.706841 7.016197 44 H 3.253881 3.964113 4.089458 10.979833 4.115340 45 H 2.503605 4.182481 2.757608 9.222773 3.736342 46 H 5.620920 6.929864 2.987798 9.629765 6.638845 47 H 6.624318 7.908857 3.466987 10.530739 7.727013 48 H 6.082190 6.931858 4.177761 11.319918 6.979241 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370262 1.552562 0.000000 14 C 4.789205 2.543794 1.564305 0.000000 15 C 5.877247 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965327 2.519973 1.503001 2.479399 17 C 7.201073 4.781594 4.814264 3.912139 4.671086 18 C 6.654102 4.379652 4.269153 3.668531 4.344413 19 C 10.347423 8.967276 8.931531 8.917520 9.256028 20 C 7.363530 5.360687 5.283152 4.931260 5.474572 21 C 8.356883 6.405037 6.528725 6.143629 6.764495 22 C 9.233413 7.485464 7.595816 7.341335 7.878815 23 C 9.229298 7.676555 7.630752 7.540171 7.927117 24 C 8.337946 6.830257 6.598510 6.595055 6.865481 25 C 7.362422 5.630383 5.342182 5.233175 5.556334 26 C 3.298434 2.513575 1.523527 2.534455 2.996352 27 C 3.698463 3.578584 2.531648 3.620543 3.664088 28 C 4.368064 4.719046 3.806486 4.768241 4.659181 29 C 4.692151 5.078043 4.349579 5.121794 5.098812 30 C 4.377423 4.391278 3.848008 4.420007 4.640088 31 C 3.687256 3.108497 2.562035 3.122626 3.617300 32 H 3.127963 4.450961 5.212203 6.617679 7.616829 33 H 1.081244 2.861085 3.568699 4.865853 5.897359 34 H 4.335538 2.645418 1.922152 2.490588 3.086362 35 H 4.918217 2.741260 2.168083 1.093866 2.154942 36 H 8.121787 5.739941 5.873585 4.948500 5.670587 37 H 8.604379 6.557615 6.819652 6.309627 7.042767 38 H 10.074183 8.348334 8.558681 8.273507 8.858487 39 H 8.582925 7.287360 6.940351 7.071510 7.207829 40 H 6.806483 5.139080 4.622450 4.606709 4.783137 41 H 3.970078 3.816286 2.721735 3.860953 3.815911 42 H 5.524751 6.125767 5.433381 6.173122 6.063915 43 H 5.035318 5.072337 4.697070 5.094413 5.353372 44 H 2.733554 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043579 4.214329 2.777253 2.166532 1.092312 47 H 6.835099 4.710517 3.511528 2.171883 1.093110 48 H 5.861844 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501791 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423085 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241346 5.754902 10.299054 6.765069 27 C 4.871047 7.235786 6.555913 10.538423 7.375724 28 C 6.125460 8.527671 7.908387 11.874838 8.755639 29 C 6.573442 8.982843 8.551299 12.920845 9.549411 30 C 5.867105 8.209152 7.960238 12.736002 9.093681 31 C 4.524968 6.847027 6.606919 11.493038 7.764080 32 H 6.734758 7.891971 7.003000 8.833035 7.088816 33 H 5.726392 7.627606 7.211634 11.268006 8.068060 34 H 2.449424 4.198628 3.183606 7.107945 3.791403 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740044 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181865 5.880755 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889201 7.135492 6.279334 9.776349 6.912613 42 H 7.638203 10.049924 9.628217 13.939479 10.620298 43 H 6.511047 8.766983 8.659814 13.627683 9.867904 44 H 3.387558 5.143021 5.010748 9.886220 6.130932 45 H 2.546514 3.913564 3.528524 8.130971 4.476560 46 H 2.764271 4.797623 4.187033 8.566516 5.081474 47 H 2.690367 4.481638 4.391713 9.422110 5.575194 48 H 3.434142 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037214 9.080046 9.037085 7.928977 6.716760 27 C 8.706951 9.616770 9.374744 8.153608 7.066761 28 C 10.089813 11.000319 10.734775 9.492236 8.429261 29 C 10.846838 11.857042 11.718214 10.530610 9.386344 30 C 10.325536 11.435312 11.459012 10.365930 9.133228 31 C 8.970769 10.103973 10.188217 9.146917 7.882896 32 H 7.861689 8.307907 8.037756 7.274571 6.769196 33 H 9.091103 10.051052 10.100859 9.189848 8.135210 34 H 5.119822 6.011381 5.855897 4.737735 3.548391 35 H 6.800502 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283893 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261545 9.056706 8.683342 7.410343 6.424798 42 H 11.924514 12.923853 12.756460 11.548457 10.425894 43 H 11.052972 12.214991 12.322073 11.275183 10.009883 44 H 7.096864 8.254959 8.566857 7.787653 6.550975 45 H 5.418788 6.521227 6.821033 6.100099 4.907627 46 H 6.437412 7.422768 7.300720 6.143301 4.914371 47 H 6.772029 7.925771 8.079170 7.113913 5.803912 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647196 5.636810 6.471272 7.242275 7.251109 33 H 3.123102 3.608478 4.018151 4.037126 3.598054 34 H 3.194382 3.608219 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994120 5.048805 4.095584 36 H 7.295105 8.311705 9.598269 10.022410 9.203770 37 H 8.338183 9.148762 10.518073 11.161008 10.515361 38 H 10.058897 10.640913 12.026476 12.853657 12.385883 39 H 8.153807 8.194047 9.479224 10.610476 10.587435 40 H 5.895923 6.129904 7.470284 8.476704 8.315528 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320657 3.653170 4.737592 5.443675 5.226042 47 H 4.006114 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238668 3.852748 31 32 33 34 35 31 C 0.000000 32 H 6.504157 0.000000 33 H 3.107736 4.159383 0.000000 34 H 4.433068 4.956620 4.914229 0.000000 35 H 2.824333 7.117139 4.793907 3.491830 0.000000 36 H 7.844005 8.692567 8.555316 5.240097 5.202169 37 H 9.137866 8.320788 9.275932 5.648719 6.813208 38 H 11.038840 9.063657 10.896925 7.035365 8.940035 39 H 9.445045 7.327802 9.457080 5.023235 8.080636 40 H 7.124031 6.406678 7.537750 2.760472 5.623173 41 H 3.368442 5.282093 4.153959 3.166232 4.518356 42 H 3.389593 8.028337 4.804121 6.929048 6.056313 43 H 2.135144 8.044033 4.123777 6.554277 4.566895 44 H 2.794775 5.150979 2.700692 3.634143 2.571260 45 H 4.099360 4.583053 3.797435 2.546994 3.019469 46 H 4.247885 7.381620 6.215939 2.660786 3.061638 47 H 4.429021 8.571897 6.826817 3.898463 2.516649 48 H 3.068106 7.874332 5.718270 3.755438 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308854 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298460 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212490 8.814390 10.102521 7.348763 5.443093 42 H 11.085498 12.244306 13.925660 11.587175 9.496220 43 H 9.711950 11.159193 13.134130 11.549273 9.234251 44 H 6.034586 7.108898 9.064578 8.301791 6.104182 45 H 4.819499 5.519755 7.341636 6.672086 4.591759 46 H 5.809221 6.874063 8.448863 6.369908 4.033735 47 H 5.372338 6.959539 8.856133 7.532488 5.145952 48 H 6.701112 8.107869 9.919504 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966553 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492221 6.400046 6.061611 4.762852 4.396053 47 H 4.894154 6.877868 5.989447 4.917825 4.818019 48 H 3.550422 5.136697 4.551163 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153017924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= 0.000012 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1406. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000084 -0.000000975 -0.000000804 2 9 -0.000000091 -0.000000153 -0.000000054 3 9 0.000000810 0.000001388 0.000000632 4 8 0.000000277 0.000000381 0.000000112 5 7 -0.000000731 0.000000459 0.000000905 6 7 -0.000000525 0.000000139 0.000000487 7 7 -0.000000967 0.000000967 0.000001290 8 7 0.000000068 -0.000000401 -0.000000270 9 7 -0.000000208 -0.000000235 0.000000074 10 6 -0.000000879 0.000000596 0.000001159 11 6 -0.000000421 0.000000188 0.000000402 12 6 -0.000000446 0.000000032 0.000000268 13 6 0.000000117 0.000000029 0.000000168 14 6 0.000000261 -0.000000262 -0.000000323 15 6 0.000000747 -0.000000104 -0.000000546 16 6 -0.000000002 -0.000000468 -0.000000500 17 6 -0.000000159 -0.000001067 -0.000000712 18 6 -0.000000015 -0.000000647 -0.000000465 19 6 -0.000000413 -0.000000118 -0.000000221 20 6 -0.000000123 -0.000000554 -0.000000492 21 6 -0.000000393 -0.000000838 -0.000000427 22 6 -0.000000377 -0.000000789 -0.000000311 23 6 -0.000000119 -0.000000412 -0.000000207 24 6 0.000000015 -0.000000057 -0.000000044 25 6 0.000000099 -0.000000201 -0.000000116 26 6 0.000000236 0.000000349 0.000000252 27 6 0.000000680 0.000000718 0.000000146 28 6 0.000000677 0.000001054 0.000000223 29 6 0.000000602 0.000000801 0.000000420 30 6 0.000000485 0.000000430 0.000000023 31 6 0.000000135 0.000000323 -0.000000103 32 1 -0.000000946 0.000000810 0.000001274 33 1 -0.000000607 0.000000435 0.000000726 34 1 0.000000136 0.000000160 0.000000041 35 1 0.000000149 -0.000000392 -0.000000471 36 1 -0.000000391 -0.000001311 -0.000000824 37 1 -0.000000625 -0.000001132 -0.000000534 38 1 -0.000000662 -0.000000965 -0.000000389 39 1 0.000000200 0.000000246 0.000000037 40 1 0.000000300 0.000000049 -0.000000137 41 1 0.000000581 0.000000859 0.000000403 42 1 0.000000729 0.000001021 0.000000437 43 1 0.000000315 0.000000304 0.000000103 44 1 -0.000000550 -0.000000209 0.000000127 45 1 -0.000000539 -0.000000279 0.000000109 46 1 0.000000879 0.000000088 -0.000000479 47 1 0.000000882 -0.000000334 -0.000000840 48 1 0.000000896 0.000000075 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000050 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 3.05D-11 DEPred=-4.19D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.17170563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 -0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 -0.00000 0.00000 0.00000 0.00000 2.26171 A6 1.78627 0.00000 0.00000 0.00000 0.00000 1.78627 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96101 0.00000 0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A17 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.91282 0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 -0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91951 -0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A23 1.86998 0.00000 0.00000 -0.00000 -0.00000 1.86998 A24 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A25 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A26 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A27 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A28 1.92800 0.00000 0.00000 0.00000 0.00000 1.92800 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A31 1.90425 0.00000 0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 0.00000 0.00000 0.00000 1.89010 A33 1.92170 -0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A36 1.89751 0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 0.00000 0.00000 0.00000 0.00000 2.14000 A41 2.16088 -0.00000 0.00000 -0.00000 -0.00000 2.16088 A42 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A43 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A52 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A58 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A61 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A62 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A63 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A64 2.08146 -0.00000 0.00000 0.00000 0.00000 2.08146 A65 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A67 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A68 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A69 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A70 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A71 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A72 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13558 0.00000 0.00000 -0.00000 -0.00000 2.13558 A75 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12112 -0.00000 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D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 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 0.000015 0.000004 NO Predicted change in Energy=-9.973647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973209 6.686269 2 9 0 -2.017048 10.803560 2.800265 3 9 0 2.367684 9.393036 -0.053800 4 8 0 1.083264 8.432206 4.456986 5 7 0 1.115173 11.191255 5.098501 6 7 0 2.098571 10.919098 5.979711 7 7 0 2.727763 12.578483 4.577370 8 7 0 -0.485003 7.382061 6.489161 9 7 0 3.758851 4.215551 11.981483 10 6 0 3.039447 11.775696 5.626274 11 6 0 1.508614 12.177242 4.271040 12 6 0 -0.112513 10.433358 5.107232 13 6 0 -0.056902 9.194244 4.173446 14 6 0 -1.349256 8.335519 4.372094 15 6 0 -1.353004 7.109454 3.452110 16 6 0 -1.469538 7.890087 5.802526 17 6 0 -2.182036 7.279768 8.045880 18 6 0 -0.861747 7.036278 7.768038 19 6 0 2.977923 4.697877 11.268850 20 6 0 0.125391 6.445015 8.681240 21 6 0 -0.112224 6.373124 10.060941 22 6 0 0.817150 5.799497 10.912011 23 6 0 2.015260 5.289620 10.393448 24 6 0 2.268016 5.364687 9.017976 25 6 0 1.329354 5.937632 8.174892 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174573 9.305662 1.964307 28 6 0 1.282520 9.740927 0.652591 29 6 0 0.310024 10.521382 0.047564 30 6 0 -0.809291 10.873656 0.794001 31 6 0 -0.914875 10.437469 2.104075 32 1 0 3.984007 11.826396 6.150799 33 1 0 0.881842 12.566870 3.480828 34 1 0 0.929521 8.011450 5.323504 35 1 0 -2.212380 8.964082 4.134461 36 1 0 -2.732091 7.071785 8.952312 37 1 0 -1.024539 6.785479 10.479745 38 1 0 0.627207 5.750495 11.978816 39 1 0 3.196448 4.971498 8.617814 40 1 0 1.520102 5.990629 7.108880 41 1 0 1.954789 8.699934 2.408058 42 1 0 0.430104 10.843361 -0.980665 43 1 0 -1.602560 11.481859 0.373417 44 1 0 -0.937596 11.088657 4.821832 45 1 0 -0.264825 10.108365 6.138164 46 1 0 -0.464713 6.500491 3.634451 47 1 0 -2.240783 6.497990 3.633352 48 1 0 -1.355313 7.415914 2.403197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431367 3.904229 5.598980 2.832828 0.000000 6 N 5.897994 5.201975 6.229329 3.087745 1.348211 7 N 7.617665 5.368583 5.632447 4.462117 2.190074 8 N 2.554128 5.259447 7.415671 2.773445 4.359411 9 N 9.344968 12.690848 13.175345 9.030891 10.150119 10 C 7.183262 5.873629 6.196094 4.046334 2.079170 11 C 6.594934 4.059615 5.214791 3.773698 1.345978 12 C 4.082276 3.014366 5.819784 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493499 14 C 2.843844 3.001303 5.875587 2.435920 3.841393 15 C 3.714102 3.809498 5.599077 2.948703 5.046147 16 C 1.736434 4.219201 7.160982 2.936182 4.251363 17 C 1.713962 6.321456 9.527363 4.987028 5.904097 18 C 2.541439 6.340812 8.784342 4.085920 5.319631 19 C 8.185959 11.573506 12.272706 7.996026 9.149154 20 C 3.980823 7.627112 9.487867 4.765582 6.028473 21 C 4.697830 8.716337 10.843329 6.088786 7.024721 22 C 6.071532 9.943528 11.643310 6.976339 7.934530 23 C 6.761467 10.213691 11.229747 6.781301 7.979720 24 C 6.292359 9.306076 9.926462 5.622805 7.116195 25 C 4.977435 7.985129 8.984950 4.484003 6.091849 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346039 2.642861 3.658164 28 C 7.585882 4.077848 1.340744 4.028136 4.679484 29 C 7.827605 3.615557 2.348916 4.940199 5.158387 30 C 6.911248 2.342795 3.606129 4.791650 4.725796 31 C 5.591028 1.354064 4.064782 3.681010 3.695386 32 H 7.961160 6.948736 6.857899 4.775336 3.121048 33 H 6.793475 3.460635 4.977403 4.253106 2.136264 34 H 4.123363 4.779632 5.735197 0.975462 3.193157 35 H 2.838204 2.280771 6.221135 3.353831 4.118529 36 H 2.449561 7.230844 10.606882 6.051085 6.828128 37 H 4.422072 8.723787 11.369349 6.590005 7.276470 38 H 6.770048 10.806079 12.691777 7.998592 8.785142 39 H 7.118075 9.748711 9.769019 5.809865 7.443296 40 H 4.919147 7.364775 7.974883 3.631070 5.590359 41 H 6.557860 4.511603 2.590678 2.242620 3.761665 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349195 2.553719 4.506499 5.761040 5.458658 44 H 4.156939 2.309379 6.129583 3.357636 2.073869 45 H 3.483358 3.833426 6.766256 2.730058 2.039104 46 H 4.209356 4.649948 5.476539 2.608509 5.161661 47 H 3.466504 4.391130 6.573762 3.933046 5.952801 48 H 4.608315 3.474436 4.879195 3.346275 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409650 6.401532 0.000000 9 N 9.149608 11.217070 7.629067 0.000000 10 C 1.320578 1.357135 5.698276 9.902626 0.000000 11 C 2.202393 1.319529 5.646975 11.309421 2.083591 12 C 2.426119 3.598539 3.370295 10.045093 3.464986 13 C 3.299056 4.401203 2.971500 10.015627 4.285088 14 C 4.598567 5.887866 2.477497 10.048367 5.715636 15 C 5.728483 6.915862 3.170398 10.356444 6.767158 16 C 4.683769 6.410881 1.303407 8.889194 5.954827 17 C 5.986432 8.013306 2.305159 7.757095 7.302859 18 C 5.199796 7.333552 1.377326 6.859996 6.501426 19 C 8.212907 10.341298 6.483989 1.162038 9.051960 20 C 5.586512 7.825185 2.460862 5.391117 6.800052 21 C 6.496916 8.754516 3.730218 4.829992 7.667273 22 C 7.223567 9.472738 4.874598 3.508028 8.282063 23 C 7.153952 9.352110 5.086559 2.591445 8.114437 24 C 6.333344 8.483467 4.247801 3.510765 7.293818 25 C 5.497774 7.681056 2.867046 4.833027 6.595671 26 C 4.046130 4.374286 4.428893 11.355113 4.672014 27 C 4.424977 4.466750 5.189291 11.529594 4.794667 28 C 5.516542 5.054141 6.538649 12.845457 5.653725 29 C 6.208659 5.531390 7.209825 13.931128 6.336013 30 C 5.945529 5.452620 6.688143 13.797030 6.243182 31 C 4.932887 4.895911 5.361837 12.574544 5.461996 32 H 2.099364 2.149293 6.311786 9.590231 1.081614 33 H 3.231099 2.147082 6.148218 12.258990 3.143907 34 H 3.201827 4.964693 1.937979 8.169616 4.325853 35 H 5.080485 6.137188 3.321331 10.944400 6.141040 36 H 6.853719 8.903587 3.348550 7.711438 8.154751 37 H 6.862282 9.081668 4.070843 5.633877 8.060671 38 H 8.054106 10.286650 5.833980 3.487585 9.081670 39 H 6.598398 8.626185 4.888256 3.493139 7.434452 40 H 5.089151 7.160085 2.518051 5.648464 6.162267 41 H 4.207383 4.510715 4.934043 10.724495 4.581890 42 H 7.157957 6.259524 8.283497 14.934045 7.164466 43 H 6.741336 6.134127 7.447121 14.706840 7.016202 44 H 3.253881 3.964114 4.089460 10.979836 4.115340 45 H 2.503604 4.182481 2.757610 9.222776 3.736340 46 H 5.620921 6.929862 2.987800 9.629765 6.638847 47 H 6.624318 7.908857 3.466986 10.530737 7.727014 48 H 6.082192 6.931859 4.177762 11.319919 6.979244 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877242 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201081 4.781601 4.814266 3.912139 4.671083 18 C 6.654105 4.379656 4.269154 3.668531 4.344412 19 C 10.347421 8.967278 8.931530 8.917520 9.256028 20 C 7.363532 5.360691 5.283152 4.931260 5.474571 21 C 8.356904 6.405055 6.528734 6.143632 6.764492 22 C 9.233431 7.485479 7.595823 7.341337 7.878812 23 C 9.229296 7.676558 7.630752 7.540171 7.927116 24 C 8.337926 6.830246 6.598502 6.595053 6.865484 25 C 7.362400 5.630371 5.342172 5.233172 5.556337 26 C 3.298429 2.513576 1.523527 2.534455 2.996350 27 C 3.698455 3.578584 2.531648 3.620543 3.664087 28 C 4.368057 4.719047 3.806486 4.768241 4.659178 29 C 4.692146 5.078043 4.349579 5.121794 5.098809 30 C 4.377421 4.391278 3.848008 4.420006 4.640085 31 C 3.687254 3.108497 2.562035 3.122626 3.617297 32 H 3.127963 4.450961 5.212205 6.617680 7.616833 33 H 1.081244 2.861085 3.568693 4.865849 5.897351 34 H 4.335533 2.645419 1.922151 2.490587 3.086363 35 H 4.918216 2.741258 2.168082 1.093867 2.154942 36 H 8.121796 5.739948 5.873587 4.948500 5.670583 37 H 8.604417 6.557645 6.819668 6.309632 7.042762 38 H 10.074213 8.348357 8.558692 8.273510 8.858483 39 H 8.582888 7.287339 6.940337 7.071506 7.207834 40 H 6.806442 5.139053 4.622431 4.606704 4.783145 41 H 3.970069 3.816286 2.721735 3.860952 3.815910 42 H 5.524747 6.125767 5.433381 6.173121 6.063912 43 H 5.035318 5.072337 4.697070 5.094413 5.353368 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176916 2.727265 4.170430 46 H 6.043572 4.214329 2.777252 2.166532 1.092312 47 H 6.835095 4.710517 3.511527 2.171883 1.093110 48 H 5.861839 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719913 3.027638 2.501792 3.716787 1.401857 22 C 5.975479 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452557 2.423086 25 C 4.156200 3.761360 2.484648 3.718514 1.401197 26 C 3.860870 6.241347 5.754902 10.299052 6.765069 27 C 4.871047 7.235786 6.555913 10.538419 7.375722 28 C 6.125460 8.527671 7.908387 11.874834 8.755637 29 C 6.573442 8.982844 8.551299 12.920842 9.549410 30 C 5.867106 8.209154 7.960239 12.736000 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764081 32 H 6.734758 7.891973 7.003000 8.833031 7.088816 33 H 5.726392 7.627614 7.211638 11.268003 8.068062 34 H 2.449423 4.198627 3.183605 7.107943 3.791403 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603488 2.937946 37 H 4.826444 2.740040 2.728142 4.582627 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181863 5.880757 4.631888 2.674063 3.406856 40 H 3.775242 4.030592 2.683482 4.593669 2.150349 41 H 4.889200 7.135491 6.279332 9.776344 6.912610 42 H 7.638203 10.049924 9.628217 13.939475 10.620297 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387561 5.143029 5.010754 9.886223 6.130937 45 H 2.546516 3.913571 3.528530 8.130974 4.476566 46 H 2.764272 4.797621 4.187033 8.566517 5.081474 47 H 2.690366 4.481632 4.391710 9.422109 5.575191 48 H 3.434141 5.704549 5.400857 10.235452 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400515 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037084 7.928968 6.716750 27 C 8.706957 9.616774 9.374741 8.153598 7.066750 28 C 10.089819 11.000324 10.734772 9.492225 8.429250 29 C 10.846845 11.857048 11.718212 10.530600 9.386334 30 C 10.325544 11.435319 11.459011 10.365922 9.133220 31 C 8.970778 10.103981 10.188217 9.146909 7.882888 32 H 7.861710 8.307926 8.037753 7.274545 6.769171 33 H 9.091124 10.051070 10.100858 9.189828 8.135190 34 H 5.119829 6.011386 5.855896 4.737726 3.548380 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929315 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407342 2.156219 1.084764 2.148403 40 H 3.394915 3.872270 3.394846 2.143788 1.084240 41 H 8.261550 9.056709 8.683338 7.410331 6.424785 42 H 11.924520 12.923858 12.756458 11.548446 10.425884 43 H 11.052981 12.214999 12.322073 11.275175 10.009875 44 H 7.096883 8.254975 8.566861 7.787645 6.550965 45 H 5.418809 6.521244 6.821037 6.100089 4.907615 46 H 6.437409 7.422765 7.300720 6.143306 4.914376 47 H 6.772020 7.925763 8.079169 7.113918 5.803919 48 H 7.827753 8.929296 8.928942 7.816096 6.534924 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395820 2.380402 2.724064 2.395132 1.384811 32 H 5.647202 5.636819 6.471282 7.242284 7.251117 33 H 3.123092 3.608463 4.018137 4.037115 3.598048 34 H 3.194382 3.608219 4.993308 5.875294 5.633125 35 H 2.758815 4.037041 4.994120 5.048805 4.095584 36 H 7.295107 8.311705 9.598270 10.022411 9.203772 37 H 8.338198 9.148776 10.518086 11.161023 10.515377 38 H 10.058908 10.640922 12.026485 12.853667 12.385895 39 H 8.153791 8.194029 9.479206 10.610459 10.587420 40 H 5.895904 6.129884 7.470264 8.476686 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404645 2.146975 1.084133 2.164822 43 H 3.410903 3.870302 3.381194 2.164873 1.084471 44 H 2.730379 3.975648 4.912012 4.967091 4.035606 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320654 3.653166 4.737587 5.443670 5.226037 47 H 4.006113 4.725822 5.640500 5.962565 5.409024 48 H 2.663566 3.188118 3.927909 4.238666 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107731 4.159383 0.000000 34 H 4.433068 4.956623 4.914222 0.000000 35 H 2.824333 7.117139 4.793906 3.491829 0.000000 36 H 7.844007 8.692570 8.555327 5.240097 5.202170 37 H 9.137883 8.320826 9.275970 5.648732 6.813215 38 H 11.038852 9.063689 10.896954 7.035374 8.940039 39 H 9.445031 7.327758 9.457045 5.023220 8.080631 40 H 7.124014 6.406631 7.537712 2.760448 5.623168 41 H 3.368443 5.282102 4.153944 3.166230 4.518356 42 H 3.389592 8.028347 4.804110 6.929047 6.056313 43 H 2.135144 8.044040 4.123774 6.554277 4.566896 44 H 2.794775 5.150979 2.700697 3.634144 2.571259 45 H 4.099360 4.583052 3.797437 2.546995 3.019466 46 H 4.247881 7.381624 6.215929 2.660787 3.061638 47 H 4.429020 8.571899 6.826812 3.898462 2.516650 48 H 3.068103 7.874338 5.718261 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710671 2.458998 0.000000 39 H 6.298466 4.957221 4.301647 0.000000 40 H 4.759021 4.297640 4.956934 2.475004 0.000000 41 H 8.212489 8.814401 10.102528 7.348743 5.443071 42 H 11.085499 12.244321 13.925670 11.587158 9.496202 43 H 9.711953 11.159210 13.134142 11.549258 9.234235 44 H 6.034595 7.108929 9.064602 8.301773 6.104159 45 H 4.819507 5.519788 7.341660 6.672067 4.591733 46 H 5.809219 6.874058 8.448859 6.369915 4.033746 47 H 5.372332 6.959525 8.856122 7.532498 5.145966 48 H 6.701108 8.107866 9.919501 8.081780 5.695868 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492217 6.400040 6.061606 4.762852 4.396054 47 H 4.894153 6.877866 5.989445 4.917825 4.818018 48 H 3.550423 5.136694 4.551159 4.417389 4.731642 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153481759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000153 -0.000001060 -0.000000686 2 9 0.000000105 -0.000000186 -0.000000211 3 9 0.000001059 0.000001335 0.000000422 4 8 0.000000131 0.000000260 0.000000201 5 7 -0.000000451 -0.000000059 0.000000087 6 7 -0.000000920 0.000000692 0.000001065 7 7 -0.000000630 0.000000376 0.000000876 8 7 0.000000081 -0.000000310 -0.000000481 9 7 -0.000000348 -0.000000103 -0.000000063 10 6 -0.000000744 0.000000707 0.000000938 11 6 -0.000000953 0.000000899 0.000001448 12 6 -0.000000335 -0.000000209 0.000000112 13 6 0.000000070 0.000000227 -0.000000188 14 6 0.000000308 -0.000000181 -0.000000449 15 6 0.000000776 -0.000000113 -0.000000602 16 6 0.000000231 -0.000000543 -0.000000423 17 6 -0.000000327 -0.000000983 -0.000000664 18 6 -0.000000257 -0.000000653 -0.000000518 19 6 -0.000000038 -0.000000432 0.000000116 20 6 -0.000000186 -0.000000561 -0.000000190 21 6 -0.000000414 -0.000000837 -0.000000397 22 6 -0.000000483 -0.000000689 -0.000000372 23 6 -0.000000307 -0.000000305 -0.000000075 24 6 0.000000121 -0.000000124 -0.000000132 25 6 0.000000091 -0.000000165 -0.000000337 26 6 0.000000325 0.000000404 -0.000000101 27 6 0.000000253 0.000000819 0.000000536 28 6 0.000000705 0.000000872 0.000000642 29 6 0.000000603 0.000000922 0.000000137 30 6 0.000000188 0.000000483 0.000000315 31 6 0.000000353 0.000000036 0.000000300 32 1 -0.000000970 0.000000771 0.000001237 33 1 -0.000000573 0.000000454 0.000000790 34 1 0.000000193 0.000000199 0.000000016 35 1 0.000000172 -0.000000468 -0.000000416 36 1 -0.000000289 -0.000001293 -0.000000900 37 1 -0.000000544 -0.000001117 -0.000000580 38 1 -0.000000619 -0.000000940 -0.000000379 39 1 0.000000283 0.000000167 -0.000000001 40 1 0.000000272 0.000000026 -0.000000202 41 1 0.000000555 0.000000920 0.000000290 42 1 0.000000751 0.000001066 0.000000283 43 1 0.000000274 0.000000356 0.000000027 44 1 -0.000000426 -0.000000223 0.000000149 45 1 -0.000000520 -0.000000205 0.000000165 46 1 0.000000847 0.000000094 -0.000000487 47 1 0.000000844 -0.000000370 -0.000000841 48 1 0.000000898 0.000000044 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000073 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= -3.00D-11 DEPred=-9.97D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.87494850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28138 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 -0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 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 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.646724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961947 7.973207 6.686264 2 9 0 -2.017048 10.803557 2.800267 3 9 0 2.367687 9.393049 -0.053800 4 8 0 1.083266 8.432203 4.456983 5 7 0 1.115168 11.191255 5.098504 6 7 0 2.098569 10.919096 5.979711 7 7 0 2.727755 12.578487 4.577373 8 7 0 -0.485001 7.382055 6.489158 9 7 0 3.758847 4.215553 11.981488 10 6 0 3.039444 11.775695 5.626272 11 6 0 1.508601 12.177252 4.271052 12 6 0 -0.112514 10.433352 5.107233 13 6 0 -0.056901 9.194241 4.173444 14 6 0 -1.349253 8.335513 4.372090 15 6 0 -1.352997 7.109448 3.452106 16 6 0 -1.469535 7.890081 5.802521 17 6 0 -2.182034 7.279768 8.045877 18 6 0 -0.861746 7.036276 7.768035 19 6 0 2.977920 4.697877 11.268854 20 6 0 0.125391 6.445014 8.681239 21 6 0 -0.112213 6.373151 10.060943 22 6 0 0.817160 5.799525 10.912015 23 6 0 2.015258 5.289620 10.393450 24 6 0 2.268003 5.364659 9.017975 25 6 0 1.329342 5.937604 8.174889 26 6 0 0.057230 9.651101 2.724518 27 6 0 1.174575 9.305667 1.964306 28 6 0 1.282522 9.740935 0.652592 29 6 0 0.310024 10.521391 0.047566 30 6 0 -0.809291 10.873661 0.794003 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826391 6.150791 33 1 0 0.881825 12.566886 3.480847 34 1 0 0.929524 8.011448 5.323502 35 1 0 -2.212379 8.964073 4.134456 36 1 0 -2.732089 7.071787 8.952310 37 1 0 -1.024517 6.785529 10.479748 38 1 0 0.627227 5.750545 11.978823 39 1 0 3.196425 4.971448 8.617811 40 1 0 1.520081 5.990580 7.108874 41 1 0 1.954792 8.699939 2.408055 42 1 0 0.430104 10.843372 -0.980663 43 1 0 -1.602562 11.481863 0.373421 44 1 0 -0.937599 11.088650 4.821835 45 1 0 -0.264826 10.108357 6.138165 46 1 0 -0.464706 6.500485 3.634450 47 1 0 -2.240777 6.497983 3.633344 48 1 0 -1.355302 7.415907 2.403192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899459 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641564 4.240280 4.787497 0.000000 5 N 5.431361 3.904226 5.598980 2.832831 0.000000 6 N 5.897991 5.201972 6.229326 3.087746 1.348211 7 N 7.617659 5.368579 5.632445 4.462119 2.190074 8 N 2.554129 5.259445 7.415674 2.773446 4.359411 9 N 9.344968 12.690847 13.175354 9.030894 10.150120 10 C 7.183258 5.873625 6.196086 4.046333 2.079170 11 C 6.594926 4.059612 5.214802 3.773708 1.345978 12 C 4.082269 3.014365 5.819784 2.420188 1.442809 13 C 4.030445 2.884041 4.877268 1.400384 2.493500 14 C 2.843845 3.001303 5.875587 2.435919 3.841394 15 C 3.714105 3.809502 5.599080 2.948701 5.046148 16 C 1.736434 4.219199 7.160983 2.936182 4.251362 17 C 1.713962 6.321450 9.527365 4.987028 5.904090 18 C 2.541439 6.340808 8.784345 4.085920 5.319627 19 C 8.185959 11.573504 12.272714 7.996030 9.149154 20 C 3.980823 7.627108 9.487871 4.765583 6.028470 21 C 4.697831 8.716324 10.843325 6.088779 7.024698 22 C 6.071533 9.943517 11.643309 6.976334 7.934511 23 C 6.761467 10.213689 11.229754 6.781304 7.979719 24 C 6.292358 9.306082 9.926477 5.622817 7.116214 25 C 4.977433 7.985136 8.984964 4.484016 6.091868 26 C 5.256063 2.374137 3.622685 2.353699 3.021112 27 C 6.417410 3.623391 2.346040 2.642862 3.658164 28 C 7.585881 4.077848 1.340745 4.028136 4.679484 29 C 7.827603 3.615557 2.348916 4.940200 5.158387 30 C 6.911245 2.342795 3.606130 4.791650 4.725795 31 C 5.591024 1.354064 4.064782 3.681010 3.695384 32 H 7.961158 6.948731 6.857885 4.775332 3.121048 33 H 6.793465 3.460633 4.977425 4.253119 2.136264 34 H 4.123364 4.779632 5.735199 0.975462 3.193158 35 H 2.838203 2.280771 6.221134 3.353831 4.118531 36 H 2.449562 7.230838 10.606883 6.051084 6.828120 37 H 4.422073 8.723766 11.369337 6.589990 7.276431 38 H 6.770049 10.806063 12.691770 7.998583 8.785112 39 H 7.118073 9.748724 9.769043 5.809884 7.443329 40 H 4.919144 7.364790 7.974906 3.631096 5.590399 41 H 6.557861 4.511602 2.590678 2.242621 3.761667 42 H 8.861469 4.503951 2.591667 5.984008 6.127528 43 H 7.349190 2.553719 4.506500 5.761040 5.458656 44 H 4.156930 2.309377 6.129583 3.357636 2.073868 45 H 3.483352 3.833425 6.766256 2.730058 2.039104 46 H 4.209358 4.649952 5.476546 2.608508 5.161664 47 H 3.466510 4.391132 6.573764 3.933045 5.952802 48 H 4.608318 3.474442 4.879195 3.346271 5.255585 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409652 6.401533 0.000000 9 N 9.149609 11.217074 7.629068 0.000000 10 C 1.320579 1.357134 5.698277 9.902629 0.000000 11 C 2.202392 1.319529 5.646977 11.309424 2.083590 12 C 2.426119 3.598539 3.370293 10.045091 3.464986 13 C 3.299056 4.401203 2.971501 10.015629 4.285086 14 C 4.598567 5.887866 2.477497 10.048368 5.715635 15 C 5.728483 6.915862 3.170397 10.356444 6.767156 16 C 4.683769 6.410880 1.303407 8.889194 5.954826 17 C 5.986427 8.013299 2.305159 7.757095 7.302854 18 C 5.199794 7.333549 1.377326 6.859996 6.501425 19 C 8.212908 10.341302 6.483990 1.162038 9.051963 20 C 5.586510 7.825184 2.460863 5.391117 6.800051 21 C 6.496893 8.754493 3.730215 4.829993 7.667250 22 C 7.223547 9.472718 4.874596 3.508028 8.282043 23 C 7.153953 9.352112 5.086559 2.591445 8.114439 24 C 6.333366 8.483492 4.247803 3.510765 7.293844 25 C 5.497798 7.681081 2.867049 4.833027 6.595696 26 C 4.046128 4.374284 4.428894 11.355116 4.672010 27 C 4.424974 4.466748 5.189293 11.529600 4.794661 28 C 5.516538 5.054138 6.538651 12.845464 5.653717 29 C 6.208656 5.531385 7.209827 13.931133 6.336006 30 C 5.945526 5.452616 6.688143 13.797032 6.243176 31 C 4.932885 4.895907 5.361836 12.574545 5.461991 32 H 2.099364 2.149293 6.311787 9.590234 1.081614 33 H 3.231099 2.147082 6.148220 12.258993 3.143907 34 H 3.201826 4.964694 1.937981 8.169619 4.325851 35 H 5.080487 6.137188 3.321330 10.944400 6.141040 36 H 6.853713 8.903578 3.348550 7.711436 8.154745 37 H 6.862242 9.081626 4.070839 5.633877 8.060630 38 H 8.054074 10.286616 5.833978 3.487586 9.081637 39 H 6.598437 8.626229 4.888260 3.493139 7.434496 40 H 5.089197 7.160132 2.518056 5.648465 6.162315 41 H 4.207381 4.510715 4.934046 10.724503 4.581885 42 H 7.157954 6.259520 8.283499 14.934051 7.164459 43 H 6.741333 6.134121 7.447121 14.706842 7.016196 44 H 3.253881 3.964114 4.089457 10.979832 4.115340 45 H 2.503606 4.182482 2.757607 9.222772 3.736342 46 H 5.620921 6.929864 2.987798 9.629765 6.638845 47 H 6.624318 7.908857 3.466987 10.530740 7.727013 48 H 6.082190 6.931857 4.177761 11.319918 6.979240 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370263 1.552562 0.000000 14 C 4.789206 2.543794 1.564305 0.000000 15 C 5.877249 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965326 2.519973 1.503001 2.479399 17 C 7.201072 4.781593 4.814264 3.912139 4.671086 18 C 6.654101 4.379651 4.269153 3.668531 4.344413 19 C 10.347424 8.967276 8.931532 8.917521 9.256029 20 C 7.363530 5.360686 5.283152 4.931260 5.474572 21 C 8.356880 6.405035 6.528725 6.143629 6.764496 22 C 9.233411 7.485462 7.595816 7.341335 7.878815 23 C 9.229298 7.676555 7.630753 7.540171 7.927117 24 C 8.337949 6.830257 6.598511 6.595056 6.865481 25 C 7.362424 5.630383 5.342183 5.233175 5.556334 26 C 3.298436 2.513575 1.523527 2.534455 2.996352 27 C 3.698466 3.578584 2.531648 3.620543 3.664089 28 C 4.368067 4.719046 3.806485 4.768241 4.659181 29 C 4.692153 5.078043 4.349579 5.121794 5.098813 30 C 4.377424 4.391278 3.848007 4.420006 4.640089 31 C 3.687257 3.108496 2.562034 3.122626 3.617301 32 H 3.127963 4.450961 5.212202 6.617679 7.616828 33 H 1.081243 2.861085 3.568701 4.865854 5.897362 34 H 4.335539 2.645418 1.922152 2.490588 3.086362 35 H 4.918218 2.741260 2.168083 1.093866 2.154941 36 H 8.121785 5.739939 5.873585 4.948500 5.670587 37 H 8.604374 6.557612 6.819651 6.309626 7.042767 38 H 10.074180 8.348332 8.558680 8.273507 8.858488 39 H 8.582929 7.287361 6.940353 7.071511 7.207829 40 H 6.806488 5.139082 4.622452 4.606710 4.783137 41 H 3.970082 3.816286 2.721735 3.860952 3.815911 42 H 5.524753 6.125767 5.433381 6.173122 6.063916 43 H 5.035319 5.072336 4.697069 5.094413 5.353373 44 H 2.733553 1.091619 2.187424 2.819839 4.228801 45 H 3.303253 1.091623 2.176917 2.727266 4.170430 46 H 6.043582 4.214329 2.777254 2.166532 1.092312 47 H 6.835100 4.710518 3.511528 2.171883 1.093110 48 H 5.861846 4.238081 2.825263 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736331 6.608999 5.697971 0.000000 20 C 3.594305 2.534701 1.469004 4.229085 0.000000 21 C 4.719911 3.027640 2.501792 3.716788 1.401857 22 C 5.975477 4.404660 3.772650 2.451498 2.423131 23 C 6.323197 5.204715 4.268579 1.429408 2.799679 24 C 5.539503 4.941199 3.761912 2.452557 2.423086 25 C 4.156202 3.761358 2.484648 3.718514 1.401197 26 C 3.860869 6.241345 5.754902 10.299055 6.765070 27 C 4.871047 7.235786 6.555914 10.538425 7.375725 28 C 6.125460 8.527671 7.908388 11.874841 8.755640 29 C 6.573442 8.982842 8.551299 12.920847 9.549411 30 C 5.867105 8.209151 7.960238 12.736003 9.093681 31 C 4.524968 6.847026 6.606918 11.493038 7.764079 32 H 6.734757 7.891970 7.002999 8.833035 7.088816 33 H 5.726392 7.627604 7.211633 11.268006 8.068059 34 H 2.449424 4.198628 3.183607 7.107946 3.791404 35 H 2.118423 4.258758 4.329377 9.799962 5.699479 36 H 3.490675 1.080480 2.214035 6.603486 2.937944 37 H 4.826440 2.740045 2.728141 4.582628 2.161683 38 H 6.864454 5.069372 4.647675 2.671689 3.407079 39 H 6.181866 5.880754 4.631888 2.674063 3.406856 40 H 3.775244 4.030588 2.683481 4.593670 2.150349 41 H 4.889202 7.135493 6.279335 9.776352 6.912614 42 H 7.638203 10.049923 9.628217 13.939481 10.620299 43 H 6.511046 8.766982 8.659813 13.627683 9.867903 44 H 3.387557 5.143019 5.010747 9.886219 6.130930 45 H 2.546513 3.913562 3.528523 8.130970 4.476559 46 H 2.764271 4.797623 4.187032 8.566516 5.081474 47 H 2.690367 4.481638 4.391714 9.422111 5.575195 48 H 3.434141 5.704552 5.400857 10.235451 6.522956 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413500 2.788055 2.410887 1.385692 0.000000 26 C 8.037213 9.080046 9.037086 7.928979 6.716761 27 C 8.706951 9.616770 9.374746 8.153611 7.066763 28 C 10.089813 11.000320 10.734777 9.492239 8.429264 29 C 10.846838 11.857043 11.718216 10.530613 9.386346 30 C 10.325535 11.435312 11.459013 10.365932 9.133230 31 C 8.970768 10.103972 10.188217 9.146918 7.882897 32 H 7.861688 8.307905 8.037756 7.274572 6.769198 33 H 9.091101 10.051050 10.100859 9.189850 8.135212 34 H 5.119822 6.011381 5.855898 4.737737 3.548393 35 H 6.800501 8.070178 8.399377 7.541774 6.166717 36 H 2.929319 4.249266 5.271652 5.283892 4.287887 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261546 9.056707 8.683345 7.410347 6.424801 42 H 11.924514 12.923853 12.756462 11.548460 10.425897 43 H 11.052971 12.214990 12.322073 11.275184 10.009884 44 H 7.096861 8.254957 8.566856 7.787654 6.550975 45 H 5.418786 6.521225 6.821032 6.100099 4.907627 46 H 6.437412 7.422768 7.300720 6.143301 4.914370 47 H 6.772030 7.925772 8.079171 7.113913 5.803913 48 H 7.827755 8.929297 8.928942 7.816093 6.534920 26 27 28 29 30 26 C 0.000000 27 C 1.394885 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826196 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724063 2.395132 1.384811 32 H 5.647195 5.636809 6.471270 7.242274 7.251108 33 H 3.123106 3.608483 4.018157 4.037131 3.598057 34 H 3.194382 3.608220 4.993309 5.875295 5.633125 35 H 2.758815 4.037040 4.994119 5.048805 4.095583 36 H 7.295105 8.311705 9.598269 10.022409 9.203769 37 H 8.338181 9.148762 10.518072 11.161007 10.515359 38 H 10.058896 10.640913 12.026477 12.853656 12.385882 39 H 8.153809 8.194050 9.479227 10.610480 10.587438 40 H 5.895925 6.129907 7.470287 8.476707 8.315530 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320659 3.653172 4.737595 5.443678 5.226044 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663567 3.188117 3.927910 4.238669 3.852749 31 32 33 34 35 31 C 0.000000 32 H 6.504156 0.000000 33 H 3.107739 4.159383 0.000000 34 H 4.433068 4.956618 4.914231 0.000000 35 H 2.824333 7.117139 4.793908 3.491830 0.000000 36 H 7.844003 8.692567 8.555313 5.240097 5.202169 37 H 9.137864 8.320785 9.275927 5.648719 6.813207 38 H 11.038839 9.063655 10.896922 7.035365 8.940034 39 H 9.445047 7.327805 9.457084 5.023237 8.080636 40 H 7.124033 6.406680 7.537755 2.760475 5.623174 41 H 3.368442 5.282091 4.153964 3.166232 4.518356 42 H 3.389593 8.028336 4.804125 6.929048 6.056312 43 H 2.135144 8.044032 4.123779 6.554277 4.566895 44 H 2.794774 5.150980 2.700691 3.634142 2.571260 45 H 4.099359 4.583054 3.797434 2.546994 3.019469 46 H 4.247887 7.381619 6.215943 2.660787 3.061638 47 H 4.429021 8.571896 6.826820 3.898463 2.516648 48 H 3.068108 7.874331 5.718274 3.755437 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.308855 0.000000 38 H 4.710676 2.458999 0.000000 39 H 6.298459 4.957222 4.301647 0.000000 40 H 4.759014 4.297640 4.956935 2.475005 0.000000 41 H 8.212491 8.814390 10.102522 7.348767 5.443097 42 H 11.085498 12.244305 13.925660 11.587179 9.496223 43 H 9.711948 11.159190 13.134128 11.549275 9.234253 44 H 6.034584 7.108895 9.064575 8.301792 6.104184 45 H 4.819497 5.519752 7.341633 6.672087 4.591760 46 H 5.809221 6.874063 8.448863 6.369908 4.033734 47 H 5.372339 6.959541 8.856134 7.532488 5.145951 48 H 6.701112 8.107869 9.919504 8.081775 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460740 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075222 1.773787 0.000000 46 H 3.492222 6.400048 6.061613 4.762853 4.396053 47 H 4.894154 6.877868 5.989447 4.917825 4.818019 48 H 3.550420 5.136698 4.551165 4.417391 4.731643 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310899 0.0724229 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0152619512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1503. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 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 -0.000000070 -0.000000975 -0.000000774 2 9 -0.000000089 -0.000000155 -0.000000084 3 9 0.000000826 0.000001386 0.000000612 4 8 0.000000272 0.000000410 0.000000115 5 7 -0.000000856 0.000000728 0.000001173 6 7 -0.000000412 -0.000000133 0.000000253 7 7 -0.000001096 0.000001171 0.000001570 8 7 0.000000085 -0.000000404 -0.000000267 9 7 -0.000000274 -0.000000206 0.000000017 10 6 -0.000000860 0.000000646 0.000001152 11 6 -0.000000269 -0.000000192 0.000000005 12 6 -0.000000481 0.000000169 0.000000369 13 6 0.000000218 -0.000000011 0.000000143 14 6 0.000000232 -0.000000258 -0.000000331 15 6 0.000000752 -0.000000078 -0.000000542 16 6 -0.000000029 -0.000000495 -0.000000467 17 6 -0.000000164 -0.000001074 -0.000000726 18 6 -0.000000023 -0.000000624 -0.000000476 19 6 -0.000000125 -0.000000270 0.000000018 20 6 -0.000000121 -0.000000567 -0.000000443 21 6 -0.000000408 -0.000000817 -0.000000465 22 6 -0.000000570 -0.000000705 -0.000000285 23 6 -0.000000196 -0.000000378 -0.000000253 24 6 0.000000050 -0.000000047 -0.000000213 25 6 0.000000022 -0.000000159 -0.000000177 26 6 0.000000256 0.000000367 0.000000227 27 6 0.000000626 0.000000725 0.000000200 28 6 0.000000703 0.000001030 0.000000242 29 6 0.000000594 0.000000817 0.000000381 30 6 0.000000431 0.000000440 0.000000077 31 6 0.000000142 0.000000314 -0.000000062 32 1 -0.000000960 0.000000811 0.000001292 33 1 -0.000000616 0.000000430 0.000000692 34 1 0.000000147 0.000000163 0.000000015 35 1 0.000000141 -0.000000384 -0.000000475 36 1 -0.000000392 -0.000001315 -0.000000834 37 1 -0.000000610 -0.000001145 -0.000000535 38 1 -0.000000647 -0.000000980 -0.000000339 39 1 0.000000250 0.000000224 0.000000033 40 1 0.000000318 0.000000041 -0.000000122 41 1 0.000000600 0.000000853 0.000000392 42 1 0.000000736 0.000001019 0.000000433 43 1 0.000000330 0.000000301 0.000000088 44 1 -0.000000574 -0.000000212 0.000000144 45 1 -0.000000556 -0.000000300 0.000000095 46 1 0.000000884 0.000000093 -0.000000473 47 1 0.000000891 -0.000000328 -0.000000837 48 1 0.000000892 0.000000074 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000075 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= 8.19D-12 DEPred=-1.65D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.55373023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 -0.00000 0.00000 -0.00000 -0.00000 1.84336 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 0.00000 0.00000 0.00000 0.00000 2.54353 R9 2.72651 -0.00000 0.00000 -0.00000 -0.00000 2.72651 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 0.00000 0.00000 2.46308 R14 2.60277 -0.00000 0.00000 -0.00000 -0.00000 2.60277 R15 2.19593 0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 0.00000 0.00000 2.93392 R19 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R20 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 0.00000 0.00000 0.00000 0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 0.00000 0.00000 2.84026 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R28 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R29 2.59082 -0.00000 0.00000 0.00000 0.00000 2.59082 R30 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R31 2.77601 -0.00000 0.00000 -0.00000 -0.00000 2.77601 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R34 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R44 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R45 2.61964 0.00000 0.00000 0.00000 0.00000 2.61964 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61911 R48 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R51 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 A1 1.56406 -0.00000 0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 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D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D106 3.12416 0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D108 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D111 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D115 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D116 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D122 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D123 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.532395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973207 6.686268 2 9 0 -2.017048 10.803561 2.800267 3 9 0 2.367682 9.393036 -0.053801 4 8 0 1.083264 8.432205 4.456985 5 7 0 1.115174 11.191254 5.098500 6 7 0 2.098573 10.919095 5.979709 7 7 0 2.727764 12.578484 4.577372 8 7 0 -0.485002 7.382061 6.489161 9 7 0 3.758851 4.215553 11.981485 10 6 0 3.039448 11.775696 5.626275 11 6 0 1.508616 12.177240 4.271039 12 6 0 -0.112512 10.433357 5.107232 13 6 0 -0.056901 9.194244 4.173446 14 6 0 -1.349256 8.335519 4.372094 15 6 0 -1.353005 7.109455 3.452110 16 6 0 -1.469538 7.890087 5.802525 17 6 0 -2.182037 7.279766 8.045879 18 6 0 -0.861747 7.036278 7.768037 19 6 0 2.977923 4.697878 11.268852 20 6 0 0.125390 6.445015 8.681240 21 6 0 -0.112225 6.373124 10.060941 22 6 0 0.817149 5.799498 10.912011 23 6 0 2.015260 5.289621 10.393449 24 6 0 2.268017 5.364688 9.017977 25 6 0 1.329354 5.937632 8.174893 26 6 0 0.057229 9.651101 2.724518 27 6 0 1.174572 9.305662 1.964306 28 6 0 1.282519 9.740927 0.652590 29 6 0 0.310022 10.521383 0.047564 30 6 0 -0.809292 10.873657 0.794002 31 6 0 -0.914875 10.437470 2.104076 32 1 0 3.984007 11.826396 6.150800 33 1 0 0.881845 12.566868 3.480827 34 1 0 0.929522 8.011450 5.323504 35 1 0 -2.212380 8.964083 4.134461 36 1 0 -2.732093 7.071782 8.952310 37 1 0 -1.024540 6.785479 10.479744 38 1 0 0.627206 5.750496 11.978817 39 1 0 3.196449 4.971500 8.617815 40 1 0 1.520102 5.990629 7.108881 41 1 0 1.954788 8.699934 2.408056 42 1 0 0.430102 10.843362 -0.980665 43 1 0 -1.602562 11.481860 0.373418 44 1 0 -0.937595 11.088657 4.821833 45 1 0 -0.264824 10.108364 6.138164 46 1 0 -0.464714 6.500491 3.634450 47 1 0 -2.240784 6.497991 3.633352 48 1 0 -1.355313 7.415914 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641566 4.240281 4.787496 0.000000 5 N 5.431369 3.904228 5.598980 2.832828 0.000000 6 N 5.897996 5.201974 6.229328 3.087744 1.348211 7 N 7.617667 5.368584 5.632450 4.462118 2.190074 8 N 2.554128 5.259446 7.415672 2.773446 4.359410 9 N 9.344969 12.690848 13.175348 9.030892 10.150118 10 C 7.183263 5.873629 6.196095 4.046334 2.079170 11 C 6.594935 4.059614 5.214789 3.773696 1.345978 12 C 4.082277 3.014365 5.819784 2.420188 1.442809 13 C 4.030448 2.884042 4.877268 1.400384 2.493499 14 C 2.843844 3.001302 5.875586 2.435920 3.841393 15 C 3.714101 3.809498 5.599077 2.948703 5.046147 16 C 1.736434 4.219201 7.160983 2.936183 4.251364 17 C 1.713962 6.321455 9.527364 4.987030 5.904099 18 C 2.541439 6.340811 8.784343 4.085921 5.319631 19 C 8.185960 11.573505 12.272708 7.996027 9.149153 20 C 3.980823 7.627110 9.487869 4.765583 6.028473 21 C 4.697830 8.716335 10.843330 6.088787 7.024720 22 C 6.071532 9.943526 11.643312 6.976341 7.934530 23 C 6.761468 10.213690 11.229749 6.781302 7.979719 24 C 6.292359 9.306075 9.926464 5.622806 7.116194 25 C 4.977434 7.985128 8.984951 4.484004 6.091847 26 C 5.256065 2.374137 3.622685 2.353699 3.021111 27 C 6.417411 3.623392 2.346040 2.642861 3.658163 28 C 7.585882 4.077848 1.340744 4.028135 4.679484 29 C 7.827604 3.615557 2.348916 4.940199 5.158387 30 C 6.911248 2.342795 3.606130 4.791650 4.725796 31 C 5.591027 1.354064 4.064782 3.681010 3.695385 32 H 7.961162 6.948735 6.857902 4.775337 3.121048 33 H 6.793477 3.460635 4.977400 4.253104 2.136264 34 H 4.123365 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221134 3.353831 4.118529 36 H 2.449561 7.230844 10.606883 6.051086 6.828130 37 H 4.422072 8.723785 11.369350 6.590006 7.276471 38 H 6.770049 10.806078 12.691779 7.998594 8.785142 39 H 7.118075 9.748710 9.769021 5.809865 7.443294 40 H 4.919147 7.364774 7.974884 3.631070 5.590357 41 H 6.557861 4.511603 2.590678 2.242620 3.761664 42 H 8.861471 4.503951 2.591667 5.984007 6.127529 43 H 7.349194 2.553719 4.506499 5.761040 5.458658 44 H 4.156941 2.309378 6.129583 3.357636 2.073869 45 H 3.483360 3.833425 6.766256 2.730058 2.039104 46 H 4.209355 4.649948 5.476539 2.608509 5.161661 47 H 3.466502 4.391130 6.573762 3.933046 5.952801 48 H 4.608314 3.474437 4.879195 3.346275 5.255584 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401532 0.000000 9 N 9.149607 11.217069 7.629068 0.000000 10 C 1.320578 1.357134 5.698276 9.902625 0.000000 11 C 2.202393 1.319529 5.646974 11.309420 2.083591 12 C 2.426119 3.598539 3.370294 10.045093 3.464986 13 C 3.299055 4.401204 2.971500 10.015628 4.285089 14 C 4.598566 5.887866 2.477497 10.048368 5.715637 15 C 5.728482 6.915863 3.170398 10.356446 6.767159 16 C 4.683769 6.410882 1.303407 8.889195 5.954828 17 C 5.986434 8.013307 2.305159 7.757096 7.302861 18 C 5.199796 7.333552 1.377326 6.859997 6.501427 19 C 8.212906 10.341297 6.483990 1.162038 9.051959 20 C 5.586511 7.825185 2.460862 5.391118 6.800052 21 C 6.496916 8.754516 3.730218 4.829993 7.667273 22 C 7.223567 9.472738 4.874598 3.508029 8.282063 23 C 7.153951 9.352109 5.086559 2.591445 8.114436 24 C 6.333342 8.483466 4.247801 3.510766 7.293817 25 C 5.497772 7.681056 2.867046 4.833027 6.595670 26 C 4.046129 4.374288 4.428893 11.355114 4.672015 27 C 4.424975 4.466752 5.189291 11.529596 4.794668 28 C 5.516540 5.054144 6.538650 12.845459 5.653726 29 C 6.208658 5.531392 7.209826 13.931130 6.336014 30 C 5.945528 5.452622 6.688143 13.797031 6.243183 31 C 4.932886 4.895912 5.361836 12.574545 5.461997 32 H 2.099364 2.149293 6.311786 9.590230 1.081614 33 H 3.231099 2.147082 6.148217 12.258989 3.143908 34 H 3.201825 4.964694 1.937980 8.169617 4.325853 35 H 5.080485 6.137188 3.321330 10.944400 6.141040 36 H 6.853721 8.903588 3.348550 7.711439 8.154753 37 H 6.862283 9.081668 4.070843 5.633877 8.060672 38 H 8.054106 10.286649 5.833980 3.487586 9.081670 39 H 6.598395 8.626184 4.888257 3.493140 7.434450 40 H 5.089148 7.160084 2.518051 5.648465 6.162266 41 H 4.207381 4.510717 4.934044 10.724498 4.581892 42 H 7.157957 6.259526 8.283497 14.934047 7.164467 43 H 6.741335 6.134128 7.447121 14.706841 7.016202 44 H 3.253881 3.964114 4.089459 10.979835 4.115340 45 H 2.503604 4.182481 2.757609 9.222775 3.736340 46 H 5.620919 6.929863 2.987800 9.629767 6.638847 47 H 6.624317 7.908858 3.466987 10.530739 7.727015 48 H 6.082191 6.931860 4.177762 11.319920 6.979245 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370257 1.552562 0.000000 14 C 4.789202 2.543794 1.564304 0.000000 15 C 5.877241 3.914917 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201082 4.781602 4.814267 3.912139 4.671082 18 C 6.654105 4.379656 4.269155 3.668531 4.344412 19 C 10.347420 8.967277 8.931531 8.917520 9.256030 20 C 7.363531 5.360691 5.283152 4.931260 5.474572 21 C 8.356904 6.405054 6.528734 6.143632 6.764493 22 C 9.233430 7.485478 7.595823 7.341337 7.878812 23 C 9.229295 7.676557 7.630752 7.540171 7.927118 24 C 8.337924 6.830245 6.598502 6.595053 6.865485 25 C 7.362399 5.630369 5.342172 5.233172 5.556338 26 C 3.298428 2.513575 1.523527 2.534455 2.996350 27 C 3.698453 3.578584 2.531648 3.620542 3.664087 28 C 4.368055 4.719047 3.806486 4.768240 4.659178 29 C 4.692145 5.078043 4.349579 5.121793 5.098809 30 C 4.377420 4.391278 3.848008 4.420006 4.640084 31 C 3.687253 3.108497 2.562035 3.122625 3.617297 32 H 3.127964 4.450961 5.212206 6.617681 7.616834 33 H 1.081244 2.861085 3.568692 4.865848 5.897350 34 H 4.335532 2.645419 1.922151 2.490588 3.086363 35 H 4.918215 2.741258 2.168082 1.093867 2.154942 36 H 8.121798 5.739949 5.873588 4.948500 5.670582 37 H 8.604417 6.557645 6.819668 6.309632 7.042762 38 H 10.074213 8.348356 8.558692 8.273510 8.858484 39 H 8.582886 7.287338 6.940337 7.071506 7.207835 40 H 6.806440 5.139052 4.622431 4.606704 4.783146 41 H 3.970067 3.816286 2.721735 3.860952 3.815910 42 H 5.524746 6.125767 5.433380 6.173121 6.063912 43 H 5.035318 5.072337 4.697070 5.094412 5.353368 44 H 2.733557 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176917 2.727265 4.170430 46 H 6.043571 4.214329 2.777252 2.166532 1.092312 47 H 6.835094 4.710517 3.511527 2.171883 1.093110 48 H 5.861838 4.238081 2.825264 2.173078 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609000 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719912 3.027638 2.501792 3.716788 1.401857 22 C 5.975479 4.404659 3.772650 2.451499 2.423131 23 C 6.323197 5.204716 4.268579 1.429408 2.799679 24 C 5.539502 4.941201 3.761912 2.452558 2.423086 25 C 4.156200 3.761360 2.484648 3.718515 1.401197 26 C 3.860870 6.241347 5.754902 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538421 7.375723 28 C 6.125459 8.527671 7.908387 11.874836 8.755638 29 C 6.573442 8.982844 8.551299 12.920844 9.549410 30 C 5.867105 8.209154 7.960239 12.736001 9.093681 31 C 4.524968 6.847030 6.606920 11.493037 7.764080 32 H 6.734759 7.891975 7.003001 8.833030 7.088816 33 H 5.726392 7.627616 7.211638 11.268002 8.068061 34 H 2.449424 4.198629 3.183607 7.107944 3.791404 35 H 2.118423 4.258759 4.329378 9.799962 5.699480 36 H 3.490675 1.080480 2.214036 6.603489 2.937946 37 H 4.826444 2.740040 2.728142 4.582628 2.161683 38 H 6.864456 5.069370 4.647675 2.671689 3.407079 39 H 6.181863 5.880757 4.631888 2.674064 3.406856 40 H 3.775242 4.030592 2.683482 4.593670 2.150349 41 H 4.889201 7.135492 6.279333 9.776347 6.912611 42 H 7.638202 10.049924 9.628217 13.939477 10.620298 43 H 6.511047 8.766986 8.659815 13.627682 9.867904 44 H 3.387561 5.143030 5.010753 9.886222 6.130936 45 H 2.546516 3.913572 3.528529 8.130973 4.476565 46 H 2.764271 4.797621 4.187033 8.566519 5.081475 47 H 2.690365 4.481631 4.391710 9.422110 5.575192 48 H 3.434141 5.704549 5.400857 10.235453 6.522957 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037222 9.080053 9.037084 7.928968 6.716750 27 C 8.706958 9.616776 9.374743 8.153599 7.066751 28 C 10.089820 11.000325 10.734774 9.492227 8.429251 29 C 10.846845 11.857048 11.718213 10.530601 9.386335 30 C 10.325544 11.435319 11.459012 10.365922 9.133220 31 C 8.970778 10.103981 10.188216 9.146909 7.882888 32 H 7.861710 8.307925 8.037752 7.274544 6.769170 33 H 9.091124 10.051069 10.100857 9.189826 8.135188 34 H 5.119830 6.011388 5.855897 4.737726 3.548381 35 H 6.800505 8.070181 8.399377 7.541771 6.166714 36 H 2.929316 4.249265 5.271654 5.283897 4.287892 37 H 1.085243 2.133268 3.389015 3.872511 3.401764 38 H 2.147714 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394847 2.143788 1.084240 41 H 8.261551 9.056711 8.683340 7.410333 6.424787 42 H 11.924521 12.923859 12.756459 11.548448 10.425885 43 H 11.052980 12.214998 12.322073 11.275175 10.009875 44 H 7.096882 8.254974 8.566859 7.787643 6.550963 45 H 5.418808 6.521243 6.821035 6.100087 4.907614 46 H 6.437410 7.422766 7.300722 6.143307 4.914378 47 H 6.772020 7.925764 8.079170 7.113919 5.803920 48 H 7.827754 8.929296 8.928943 7.816097 6.534925 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428852 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647203 5.636821 6.471285 7.242286 7.251118 33 H 3.123090 3.608461 4.018134 4.037113 3.598046 34 H 3.194382 3.608219 4.993308 5.875294 5.633124 35 H 2.758814 4.037040 4.994119 5.048805 4.095583 36 H 7.295107 8.311706 9.598270 10.022411 9.203772 37 H 8.338198 9.148776 10.518087 11.161023 10.515377 38 H 10.058908 10.640923 12.026486 12.853667 12.385895 39 H 8.153791 8.194030 9.479207 10.610460 10.587421 40 H 5.895904 6.129885 7.470265 8.476687 8.315512 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381194 2.164873 1.084471 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487458 5.711462 6.131594 5.426066 46 H 3.320654 3.653166 4.737588 5.443670 5.226037 47 H 4.006113 4.725822 5.640500 5.962564 5.409023 48 H 2.663566 3.188117 3.927908 4.238665 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504163 0.000000 33 H 3.107729 4.159383 0.000000 34 H 4.433068 4.956623 4.914221 0.000000 35 H 2.824332 7.117139 4.793905 3.491830 0.000000 36 H 7.844007 8.692572 8.555328 5.240099 5.202170 37 H 9.137882 8.320826 9.275970 5.648733 6.813215 38 H 11.038852 9.063689 10.896954 7.035375 8.940039 39 H 9.445031 7.327756 9.457043 5.023220 8.080631 40 H 7.124014 6.406630 7.537710 2.760448 5.623168 41 H 3.368442 5.282104 4.153941 3.166231 4.518356 42 H 3.389593 8.028349 4.804108 6.929047 6.056312 43 H 2.135144 8.044041 4.123773 6.554276 4.566895 44 H 2.794774 5.150978 2.700697 3.634144 2.571259 45 H 4.099359 4.583051 3.797438 2.546995 3.019467 46 H 4.247881 7.381625 6.215927 2.660787 3.061638 47 H 4.429019 8.571900 6.826811 3.898463 2.516650 48 H 3.068103 7.874340 5.718259 3.755440 2.475615 36 37 38 39 40 36 H 0.000000 37 H 2.308844 0.000000 38 H 4.710672 2.458998 0.000000 39 H 6.298466 4.957222 4.301647 0.000000 40 H 4.759021 4.297640 4.956935 2.475004 0.000000 41 H 8.212490 8.814403 10.102530 7.348745 5.443072 42 H 11.085499 12.244321 13.925671 11.587160 9.496203 43 H 9.711952 11.159209 13.134142 11.549259 9.234235 44 H 6.034596 7.108929 9.064601 8.301771 6.104158 45 H 4.819509 5.519788 7.341659 6.672065 4.591731 46 H 5.809218 6.874058 8.448860 6.369917 4.033748 47 H 5.372331 6.959525 8.856122 7.532499 5.145968 48 H 6.701107 8.107866 9.919501 8.081781 5.695869 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514995 0.000000 45 H 4.563339 7.190332 6.075223 1.773788 0.000000 46 H 3.492217 6.400040 6.061606 4.762852 4.396053 47 H 4.894153 6.877865 5.989445 4.917825 4.818018 48 H 3.550423 5.136694 4.551159 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724229 0.0655643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153393665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2375 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000001045 -0.000000753 2 9 0.000000031 -0.000000154 -0.000000161 3 9 0.000000966 0.000001358 0.000000499 4 8 0.000000158 0.000000275 0.000000127 5 7 -0.000000115 -0.000000465 -0.000000260 6 7 -0.000001108 0.000000991 0.000001462 7 7 -0.000000468 0.000000083 0.000000444 8 7 0.000000086 -0.000000336 -0.000000384 9 7 -0.000000244 -0.000000148 0.000000023 10 6 -0.000000843 0.000000648 0.000000939 11 6 -0.000001205 0.000001510 0.000001923 12 6 -0.000000276 -0.000000319 0.000000021 13 6 -0.000000046 0.000000201 -0.000000060 14 6 0.000000304 -0.000000236 -0.000000426 15 6 0.000000751 -0.000000133 -0.000000589 16 6 0.000000160 -0.000000470 -0.000000487 17 6 -0.000000225 -0.000000970 -0.000000711 18 6 -0.000000190 -0.000000721 -0.000000433 19 6 -0.000000300 -0.000000311 -0.000000097 20 6 -0.000000161 -0.000000547 -0.000000303 21 6 -0.000000392 -0.000000851 -0.000000433 22 6 -0.000000360 -0.000000747 -0.000000359 23 6 -0.000000253 -0.000000306 -0.000000141 24 6 0.000000059 -0.000000104 -0.000000061 25 6 0.000000139 -0.000000205 -0.000000200 26 6 0.000000324 0.000000346 0.000000024 27 6 0.000000422 0.000000789 0.000000367 28 6 0.000000651 0.000000951 0.000000519 29 6 0.000000625 0.000000874 0.000000241 30 6 0.000000316 0.000000467 0.000000177 31 6 0.000000252 0.000000130 0.000000143 32 1 -0.000000939 0.000000758 0.000001230 33 1 -0.000000563 0.000000462 0.000000817 34 1 0.000000157 0.000000171 0.000000087 35 1 0.000000184 -0.000000465 -0.000000415 36 1 -0.000000309 -0.000001300 -0.000000865 37 1 -0.000000578 -0.000001109 -0.000000555 38 1 -0.000000628 -0.000000938 -0.000000396 39 1 0.000000228 0.000000196 0.000000024 40 1 0.000000272 0.000000024 -0.000000186 41 1 0.000000562 0.000000902 0.000000320 42 1 0.000000737 0.000001048 0.000000349 43 1 0.000000286 0.000000340 0.000000053 44 1 -0.000000417 -0.000000219 0.000000147 45 1 -0.000000501 -0.000000196 0.000000156 46 1 0.000000862 0.000000084 -0.000000486 47 1 0.000000853 -0.000000367 -0.000000849 48 1 0.000000898 0.000000055 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000095 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= -6.82D-12 DEPred=-2.53D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.81423069D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535328D-03 Quartic linear search produced a step of -0.39020. Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 -0.00000 -0.00000 3.28138 R2 3.23892 -0.00000 0.00000 -0.00000 -0.00000 3.23892 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R6 1.84336 0.00000 0.00000 -0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54353 -0.00000 -0.00000 0.00000 0.00000 2.54353 R9 2.72651 0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 -0.00000 0.00000 0.00000 2.56461 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.46308 0.00000 -0.00000 0.00000 0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 0.00000 -0.00000 0.00000 0.00000 2.19593 R16 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R18 2.93392 0.00000 -0.00000 0.00000 0.00000 2.93392 R19 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95611 R22 2.87905 -0.00000 -0.00000 0.00000 0.00000 2.87905 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.84026 -0.00000 -0.00000 0.00000 0.00000 2.84026 R25 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R27 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R28 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 -0.00000 0.00000 0.00000 2.59082 R30 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77601 R32 2.70119 -0.00000 -0.00000 -0.00000 -0.00000 2.70119 R33 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.64855 -0.00000 -0.00000 0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 -0.00000 0.00000 0.00000 2.61964 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 -0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.56406 -0.00000 -0.00000 0.00000 0.00000 1.56406 A2 1.86111 -0.00000 0.00000 -0.00000 -0.00000 1.86111 A3 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A5 2.26171 0.00000 0.00000 0.00000 0.00000 2.26172 A6 1.78627 -0.00000 -0.00000 -0.00000 -0.00000 1.78627 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96101 -0.00000 -0.00000 0.00000 0.00000 1.96101 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92848 0.00000 0.00000 -0.00000 0.00000 1.92848 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90310 -0.00000 -0.00000 0.00000 0.00000 1.90310 A17 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A18 1.92723 -0.00000 -0.00000 0.00000 0.00000 1.92723 A19 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A20 1.89670 0.00000 -0.00000 -0.00000 -0.00000 1.89670 A21 1.91951 0.00000 0.00000 -0.00000 -0.00000 1.91951 A22 1.92645 -0.00000 -0.00000 0.00000 -0.00000 1.92645 A23 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A24 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A25 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A26 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A27 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A28 1.92800 -0.00000 -0.00000 0.00000 -0.00000 1.92800 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A30 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A31 1.90425 -0.00000 -0.00000 0.00000 0.00000 1.90425 A32 1.89010 0.00000 -0.00000 -0.00000 -0.00000 1.89010 A33 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A34 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A35 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A36 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A37 1.89473 -0.00000 -0.00000 0.00000 -0.00000 1.89473 A38 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.14000 -0.00000 -0.00000 0.00000 -0.00000 2.14000 A41 2.16088 0.00000 0.00000 0.00000 0.00000 2.16088 A42 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A43 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A44 2.24731 -0.00000 -0.00000 0.00000 0.00000 2.24731 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A47 2.20511 0.00000 -0.00000 0.00000 0.00000 2.20511 A48 2.11597 -0.00000 -0.00000 0.00000 0.00000 2.11597 A49 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A50 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A51 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A52 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A53 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A55 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A56 2.09111 -0.00000 0.00000 -0.00000 0.00000 2.09111 A57 2.09408 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.044435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973212 6.686270 2 9 0 -2.017048 10.803561 2.800265 3 9 0 2.367681 9.393033 -0.053802 4 8 0 1.083263 8.432205 4.456985 5 7 0 1.115175 11.191254 5.098502 6 7 0 2.098568 10.919098 5.979718 7 7 0 2.727771 12.578473 4.577369 8 7 0 -0.485003 7.382061 6.489161 9 7 0 3.758853 4.215555 11.981483 10 6 0 3.039449 11.775691 5.626279 11 6 0 1.508620 12.177238 4.271040 12 6 0 -0.112512 10.433358 5.107231 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349257 8.335520 4.372094 15 6 0 -1.353008 7.109455 3.452110 16 6 0 -1.469538 7.890088 5.802526 17 6 0 -2.182036 7.279771 8.045881 18 6 0 -0.861747 7.036280 7.768038 19 6 0 2.977925 4.697880 11.268850 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112230 6.373113 10.060939 22 6 0 0.817145 5.799487 10.912009 23 6 0 2.015262 5.289622 10.393448 24 6 0 2.268023 5.364702 9.017978 25 6 0 1.329360 5.937646 8.174894 26 6 0 0.057228 9.651100 2.724517 27 6 0 1.174571 9.305660 1.964305 28 6 0 1.282518 9.740925 0.652589 29 6 0 0.310022 10.521381 0.047562 30 6 0 -0.809292 10.873656 0.794000 31 6 0 -0.914876 10.437469 2.104074 32 1 0 3.984008 11.826388 6.150805 33 1 0 0.881852 12.566866 3.480826 34 1 0 0.929520 8.011450 5.323503 35 1 0 -2.212381 8.964084 4.134462 36 1 0 -2.732091 7.071791 8.952313 37 1 0 -1.024550 6.785457 10.479743 38 1 0 0.627198 5.750475 11.978813 39 1 0 3.196459 4.971522 8.617817 40 1 0 1.520112 5.990652 7.108883 41 1 0 1.954787 8.699932 2.408055 42 1 0 0.430102 10.843360 -0.980667 43 1 0 -1.602562 11.481859 0.373416 44 1 0 -0.937594 11.088658 4.821831 45 1 0 -0.264826 10.108365 6.138163 46 1 0 -0.464715 6.500493 3.634447 47 1 0 -2.240786 6.497990 3.633356 48 1 0 -1.355322 7.415915 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904231 5.598982 2.832828 0.000000 6 N 5.897990 5.201977 6.229338 3.087750 1.348211 7 N 7.617664 5.368587 5.632445 4.462112 2.190074 8 N 2.554128 5.259447 7.415672 2.773445 4.359409 9 N 9.344969 12.690848 13.175346 9.030891 10.150115 10 C 7.183258 5.873632 6.196099 4.046333 2.079170 11 C 6.594934 4.059619 5.214791 3.773696 1.345978 12 C 4.082275 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809497 5.599078 2.948704 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987028 5.904094 18 C 2.541439 6.340812 8.784343 4.085920 5.319629 19 C 8.185960 11.573506 12.272706 7.996026 9.149150 20 C 3.980823 7.627111 9.487868 4.765582 6.028470 21 C 4.697830 8.716341 10.843333 6.088790 7.024727 22 C 6.071532 9.943531 11.643314 6.976343 7.934535 23 C 6.761468 10.213691 11.229747 6.781301 7.979716 24 C 6.292360 9.306072 9.926459 5.622801 7.116183 25 C 4.977435 7.985125 8.984946 4.483998 6.091835 26 C 5.256065 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340744 4.028136 4.679487 29 C 7.827605 3.615557 2.348916 4.940199 5.158390 30 C 6.911248 2.342795 3.606130 4.791650 4.725799 31 C 5.591027 1.354064 4.064782 3.681010 3.695388 32 H 7.961156 6.948738 6.857906 4.775336 3.121048 33 H 6.793477 3.460640 4.977398 4.253102 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230843 10.606882 6.051085 6.828124 37 H 4.422071 8.723795 11.369356 6.590013 7.276484 38 H 6.770048 10.806085 12.691783 7.998598 8.785151 39 H 7.118076 9.748705 9.769012 5.809857 7.443277 40 H 4.919148 7.364767 7.974875 3.631058 5.590337 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127532 43 H 7.349194 2.553719 4.506499 5.761040 5.458661 44 H 4.156940 2.309379 6.129583 3.357636 2.073869 45 H 3.483356 3.833425 6.766256 2.730058 2.039104 46 H 4.209359 4.649945 5.476535 2.608508 5.161661 47 H 3.466503 4.391132 6.573764 3.933046 5.952802 48 H 4.608313 3.474434 4.879200 3.346280 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401528 0.000000 9 N 9.149602 11.217060 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902616 0.000000 11 C 2.202393 1.319529 5.646974 11.309415 2.083590 12 C 2.426118 3.598539 3.370295 10.045092 3.464986 13 C 3.299060 4.401201 2.971501 10.015627 4.285089 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728486 6.915861 3.170399 10.356447 6.767159 16 C 4.683767 6.410879 1.303407 8.889195 5.954825 17 C 5.986426 8.013303 2.305159 7.757097 7.302853 18 C 5.199791 7.333547 1.377326 6.859997 6.501421 19 C 8.212901 10.341289 6.483990 1.162038 9.051950 20 C 5.586507 7.825180 2.460863 5.391118 6.800045 21 C 6.496920 8.754521 3.730219 4.829993 7.667277 22 C 7.223570 9.472741 4.874599 3.508028 8.282065 23 C 7.153947 9.352101 5.086559 2.591445 8.114428 24 C 6.333329 8.483447 4.247800 3.510766 7.293799 25 C 5.497758 7.681037 2.867045 4.833027 6.595651 26 C 4.046136 4.374286 4.428893 11.355113 4.672018 27 C 4.424985 4.466748 5.189291 11.529594 4.794671 28 C 5.516550 5.054141 6.538650 12.845458 5.653730 29 C 6.208667 5.531391 7.209826 13.931129 6.336019 30 C 5.945535 5.452624 6.688143 13.797030 6.243188 31 C 4.932892 4.895913 5.361837 12.574544 5.462000 32 H 2.099364 2.149293 6.311782 9.590218 1.081614 33 H 3.231099 2.147082 6.148217 12.258985 3.143907 34 H 3.201829 4.964688 1.937979 8.169617 4.325851 35 H 5.080485 6.137188 3.321330 10.944400 6.141039 36 H 6.853711 8.903582 3.348550 7.711440 8.154744 37 H 6.862294 9.081683 4.070846 5.633876 8.060684 38 H 8.054113 10.286659 5.833982 3.487585 9.081678 39 H 6.598378 8.626157 4.888255 3.493140 7.434424 40 H 5.089126 7.160055 2.518048 5.648465 6.162238 41 H 4.207392 4.510711 4.934043 10.724496 4.581893 42 H 7.157966 6.259526 8.283498 14.934045 7.164472 43 H 6.741341 6.134132 7.447121 14.706841 7.016207 44 H 3.253879 3.964116 4.089461 10.979835 4.115340 45 H 2.503602 4.182481 2.757609 9.222776 3.736339 46 H 5.620924 6.929857 2.987803 9.629771 6.638846 47 H 6.624319 7.908856 3.466984 10.530736 7.727014 48 H 6.082200 6.931861 4.177764 11.319923 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671084 18 C 6.654103 4.379656 4.269155 3.668532 4.344413 19 C 10.347415 8.967277 8.931531 8.917521 9.256031 20 C 7.363528 5.360691 5.283153 4.931261 5.474573 21 C 8.356910 6.405061 6.528739 6.143634 6.764492 22 C 9.233435 7.485484 7.595827 7.341339 7.878812 23 C 9.229291 7.676557 7.630752 7.540171 7.927119 24 C 8.337911 6.830239 6.598498 6.595052 6.865487 25 C 7.362385 5.630362 5.342167 5.233171 5.556341 26 C 3.298431 2.513576 1.523527 2.534455 2.996350 27 C 3.698456 3.578584 2.531648 3.620543 3.664087 28 C 4.368058 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098809 30 C 4.377425 4.391278 3.848008 4.420006 4.640084 31 C 3.687258 3.108497 2.562035 3.122626 3.617297 32 H 3.127963 4.450961 5.212206 6.617680 7.616833 33 H 1.081243 2.861085 3.568691 4.865849 5.897351 34 H 4.335531 2.645419 1.922151 2.490587 3.086363 35 H 4.918217 2.741257 2.168082 1.093866 2.154942 36 H 8.121793 5.739946 5.873587 4.948499 5.670584 37 H 8.604431 6.557658 6.819677 6.309636 7.042761 38 H 10.074222 8.348366 8.558698 8.273512 8.858483 39 H 8.582867 7.287328 6.940330 7.071504 7.207838 40 H 6.806418 5.139038 4.622421 4.606702 4.783151 41 H 3.970067 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125768 5.433381 6.173121 6.063912 43 H 5.035323 5.072337 4.697070 5.094412 5.353368 44 H 2.733558 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176916 2.727264 4.170429 46 H 6.043570 4.214328 2.777251 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238082 2.825266 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609001 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719914 3.027637 2.501792 3.716788 1.401857 22 C 5.975480 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539501 4.941203 3.761912 2.452557 2.423086 25 C 4.156200 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538420 7.375723 28 C 6.125460 8.527671 7.908387 11.874835 8.755638 29 C 6.573442 8.982844 8.551299 12.920843 9.549410 30 C 5.867106 8.209154 7.960240 12.736001 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764081 32 H 6.734755 7.891966 7.002994 8.833019 7.088808 33 H 5.726393 7.627614 7.211637 11.267999 8.068060 34 H 2.449422 4.198627 3.183605 7.107944 3.791403 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603490 2.937946 37 H 4.826447 2.740037 2.728142 4.582627 2.161683 38 H 6.864458 5.069369 4.647675 2.671689 3.407079 39 H 6.181862 5.880759 4.631888 2.674064 3.406856 40 H 3.775240 4.030595 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279333 9.776345 6.912611 42 H 7.638203 10.049925 9.628217 13.939476 10.620298 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387562 5.143029 5.010754 9.886223 6.130937 45 H 2.546514 3.913569 3.528529 8.130974 4.476565 46 H 2.764274 4.797626 4.187037 8.566522 5.081479 47 H 2.690364 4.481630 4.391708 9.422108 5.575189 48 H 3.434141 5.704549 5.400858 10.235456 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037226 9.080057 9.037084 7.928964 6.716746 27 C 8.706961 9.616778 9.374742 8.153594 7.066746 28 C 10.089823 11.000328 10.734773 9.492222 8.429247 29 C 10.846849 11.857051 11.718212 10.530597 9.386331 30 C 10.325548 11.435323 11.459012 10.365918 9.133216 31 C 8.970782 10.103984 10.188217 9.146905 7.882884 32 H 7.861713 8.307926 8.037742 7.274523 6.769149 33 H 9.091131 10.051074 10.100854 9.189815 8.135177 34 H 5.119833 6.011390 5.855897 4.737722 3.548375 35 H 6.800507 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249263 5.271656 5.283900 4.287896 37 H 1.085243 2.133267 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056713 8.683339 7.410328 6.424781 42 H 11.924525 12.923862 12.756458 11.548443 10.425881 43 H 11.052985 12.215002 12.322073 11.275171 10.009871 44 H 7.096890 8.254981 8.566860 7.787638 6.550957 45 H 5.418816 6.521250 6.821036 6.100082 4.907606 46 H 6.437412 7.422769 7.300726 6.143313 4.914384 47 H 6.772014 7.925758 8.079167 7.113920 5.803921 48 H 7.827755 8.929297 8.928946 7.816101 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647205 5.636824 6.471289 7.242291 7.251123 33 H 3.123091 3.608459 4.018133 4.037114 3.598049 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758815 4.037041 4.994121 5.048806 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338206 9.148784 10.518094 11.161031 10.515385 38 H 10.058914 10.640928 12.026491 12.853673 12.385901 39 H 8.153784 8.194022 9.479199 10.610453 10.587414 40 H 5.895895 6.129875 7.470256 8.476679 8.315504 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320650 3.653162 4.737583 5.443666 5.226033 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663569 3.188122 3.927913 4.238668 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504167 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433067 4.956620 4.914219 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844006 8.692561 8.555326 5.240096 5.202168 37 H 9.137891 8.320838 9.275985 5.648739 6.813218 38 H 11.038858 9.063696 10.896964 7.035379 8.940041 39 H 9.445025 7.327726 9.457025 5.023214 8.080629 40 H 7.124006 6.406599 7.537690 2.760436 5.623165 41 H 3.368442 5.282106 4.153938 3.166231 4.518356 42 H 3.389593 8.028355 4.804109 6.929047 6.056314 43 H 2.135144 8.044046 4.123778 6.554276 4.566896 44 H 2.794775 5.150979 2.700699 3.634144 2.571259 45 H 4.099359 4.583050 3.797438 2.546995 3.019464 46 H 4.247877 7.381623 6.215924 2.660788 3.061638 47 H 4.429022 8.571898 6.826813 3.898460 2.516651 48 H 3.068103 7.874344 5.718263 3.755443 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308836 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957221 4.301647 0.000000 40 H 4.759026 4.297641 4.956934 2.475004 0.000000 41 H 8.212489 8.814409 10.102534 7.348736 5.443062 42 H 11.085499 12.244328 13.925676 11.587152 9.496195 43 H 9.711952 11.159217 13.134148 11.549252 9.234228 44 H 6.034594 7.108943 9.064611 8.301762 6.104146 45 H 4.819504 5.519802 7.341669 6.672056 4.591717 46 H 5.809224 6.874060 8.448861 6.369924 4.033756 47 H 5.372331 6.959517 8.856115 7.532502 5.145973 48 H 6.701108 8.107866 9.919502 8.081786 5.695875 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492214 6.400036 6.061602 4.762851 4.396054 47 H 4.894154 6.877869 5.989448 4.917826 4.818017 48 H 3.550429 5.136696 4.551158 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0153500235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91480.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 33. Error on total polarization charges = 0.00632 SCF Done: E(RPBE1PBE) = -1793.74190447 A.U. after 2 cycles NFock= 2 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 -0.000000081 -0.000001028 -0.000000673 2 9 0.000000043 -0.000000180 -0.000000163 3 9 0.000001030 0.000001339 0.000000446 4 8 0.000000234 0.000000296 0.000000095 5 7 -0.000000739 0.000000454 0.000000462 6 7 -0.000000686 0.000000224 0.000000641 7 7 -0.000000894 0.000000862 0.000001320 8 7 0.000000180 -0.000000297 -0.000000437 9 7 -0.000000305 -0.000000155 -0.000000024 10 6 -0.000000652 0.000000706 0.000000952 11 6 -0.000000650 0.000000153 0.000000827 12 6 -0.000000438 -0.000000128 0.000000260 13 6 0.000000025 0.000000367 -0.000000157 14 6 0.000000300 -0.000000182 -0.000000429 15 6 0.000000802 -0.000000071 -0.000000583 16 6 0.000000088 -0.000000485 -0.000000516 17 6 -0.000000309 -0.000001039 -0.000000784 18 6 -0.000000295 -0.000000672 -0.000000310 19 6 -0.000000074 -0.000000360 0.000000078 20 6 -0.000000173 -0.000000561 -0.000000265 21 6 -0.000000384 -0.000000766 -0.000000430 22 6 -0.000000436 -0.000000738 -0.000000356 23 6 -0.000000346 -0.000000295 -0.000000147 24 6 0.000000111 -0.000000111 -0.000000115 25 6 0.000000065 -0.000000249 -0.000000270 26 6 0.000000361 0.000000350 -0.000000028 27 6 0.000000318 0.000000818 0.000000448 28 6 0.000000640 0.000000916 0.000000643 29 6 0.000000660 0.000000871 0.000000155 30 6 0.000000235 0.000000481 0.000000245 31 6 0.000000325 0.000000101 0.000000272 32 1 -0.000000956 0.000000799 0.000001277 33 1 -0.000000577 0.000000442 0.000000769 34 1 0.000000187 0.000000133 0.000000122 35 1 0.000000136 -0.000000474 -0.000000436 36 1 -0.000000284 -0.000001317 -0.000000909 37 1 -0.000000551 -0.000001106 -0.000000571 38 1 -0.000000613 -0.000000941 -0.000000381 39 1 0.000000254 0.000000178 0.000000018 40 1 0.000000275 0.000000039 -0.000000213 41 1 0.000000569 0.000000910 0.000000290 42 1 0.000000739 0.000001055 0.000000324 43 1 0.000000280 0.000000348 0.000000042 44 1 -0.000000475 -0.000000240 0.000000118 45 1 -0.000000551 -0.000000217 0.000000172 46 1 0.000000861 0.000000068 -0.000000465 47 1 0.000000841 -0.000000353 -0.000000848 48 1 0.000000913 0.000000057 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001339 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000055 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.64D-11 DEPred=-2.04D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00303 0.00344 0.00471 0.00781 Eigenvalues --- 0.00928 0.01004 0.01396 0.01533 0.01662 Eigenvalues --- 0.01805 0.01890 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02214 0.02219 0.02235 0.02243 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02398 Eigenvalues --- 0.02453 0.02506 0.02631 0.03155 0.04493 Eigenvalues --- 0.04762 0.04925 0.05148 0.05456 0.05568 Eigenvalues --- 0.05622 0.06084 0.06567 0.06869 0.07142 Eigenvalues --- 0.08067 0.08350 0.08977 0.09632 0.12709 Eigenvalues --- 0.14921 0.15326 0.15883 0.15932 0.15965 Eigenvalues --- 0.15989 0.16001 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16120 0.16126 0.16929 0.18786 Eigenvalues --- 0.19436 0.19807 0.21359 0.21855 0.21987 Eigenvalues --- 0.22266 0.22847 0.22982 0.23615 0.23750 Eigenvalues --- 0.23991 0.24504 0.24616 0.24913 0.24974 Eigenvalues --- 0.25064 0.25155 0.25473 0.25885 0.26784 Eigenvalues --- 0.28301 0.29305 0.30558 0.30749 0.31916 Eigenvalues --- 0.33185 0.33713 0.34156 0.34449 0.34522 Eigenvalues --- 0.34612 0.34742 0.34811 0.35148 0.35341 Eigenvalues --- 0.35421 0.35470 0.35492 0.35503 0.35575 Eigenvalues --- 0.35797 0.35970 0.36164 0.36290 0.37037 Eigenvalues --- 0.39386 0.39783 0.41482 0.42416 0.42719 Eigenvalues --- 0.43382 0.44468 0.45456 0.45631 0.46830 Eigenvalues --- 0.47025 0.47316 0.47463 0.48034 0.48177 Eigenvalues --- 0.48258 0.49033 0.50254 0.51247 0.51944 Eigenvalues --- 0.53284 0.53868 0.54647 0.56338 0.59577 Eigenvalues --- 0.64125 0.67046 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.20876060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54535327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.23892 -0.00000 0.00000 0.00000 0.00000 3.23892 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R5 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R6 1.84336 0.00000 0.00000 0.00000 0.00000 1.84336 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54353 -0.00000 0.00000 -0.00000 -0.00000 2.54353 R9 2.72651 -0.00000 0.00000 0.00000 0.00000 2.72651 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.46308 0.00000 0.00000 -0.00000 -0.00000 2.46308 R14 2.60277 0.00000 0.00000 0.00000 0.00000 2.60277 R15 2.19593 -0.00000 0.00000 -0.00000 -0.00000 2.19593 R16 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R18 2.93392 -0.00000 0.00000 -0.00000 -0.00000 2.93392 R19 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 R20 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R21 2.95611 -0.00000 0.00000 -0.00000 -0.00000 2.95611 R22 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.84026 0.00000 0.00000 -0.00000 -0.00000 2.84026 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R29 2.59082 -0.00000 0.00000 -0.00000 -0.00000 2.59082 R30 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R31 2.77601 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R33 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R34 2.64788 0.00000 0.00000 0.00000 0.00000 2.64788 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.64855 -0.00000 0.00000 -0.00000 -0.00000 2.64855 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R44 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R45 2.61964 -0.00000 0.00000 -0.00000 -0.00000 2.61964 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R48 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R51 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 A1 1.56406 0.00000 0.00000 -0.00000 -0.00000 1.56406 A2 1.86111 0.00000 0.00000 0.00000 0.00000 1.86111 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0.00000 -0.00000 -0.00000 -0.00047 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01427 D106 3.12416 -0.00000 0.00000 0.00000 0.00000 3.12416 D107 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D108 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D109 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D111 0.00406 0.00000 0.00000 -0.00000 -0.00000 0.00406 D112 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D115 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D116 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D120 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D123 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D124 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 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 0.000025 0.000004 NO Predicted change in Energy=-1.900081D-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) 1.7364 -DE/DX = 0.0 ! ! R2 R(1,17) 1.714 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3407 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4004 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9755 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3482 -DE/DX = 0.0 ! ! R8 R(5,11) 1.346 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4428 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3206 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3571 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3034 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3773 -DE/DX = 0.0 ! ! R15 R(9,19) 1.162 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5526 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0916 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0916 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5643 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5235 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R24 R(14,16) 1.503 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.371 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.469 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4294 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4019 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4012 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0852 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4016 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4005 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3857 -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) 1.3949 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3958 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.386 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3907 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6141 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.634 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6627 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7078 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5867 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3458 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2246 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3574 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2724 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5208 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2053 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4937 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9442 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5602 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6514 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0396 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3096 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4219 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5968 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6731 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9798 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3776 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1422 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3995 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5941 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3205 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4007 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4665 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9903 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5092 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1054 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2945 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1052 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4812 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5964 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7194 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5599 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3191 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5627 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6131 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8092 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4444 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7774 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7613 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0165 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6336 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3434 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2359 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9002 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8638 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8258 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1864 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9783 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8075 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3787 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8116 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9817 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1402 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8779 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8315 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8237 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3446 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7906 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2589 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9491 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2689 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6497 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0735 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0207 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4951 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4839 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6912 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9491 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3597 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2337 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.235 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5313 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.297 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5088 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1942 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.384 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6004 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0154 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9249 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1063 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0047 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6394 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4031 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2303 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.9791 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8226 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.9716 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2044 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.0452 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2905 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.8245 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -177.8815 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5845 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6647 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.3794 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.3868 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.6966 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.2592 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.2519 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0602 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5113 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.106 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6695 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2326 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7457 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4147 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0305 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7439 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8712 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.7205 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.1089 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.8162 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.9001 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.7115 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.3634 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.4166 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.9718 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.0467 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.817 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1292 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.6109 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.0354 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0183 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2415 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.402 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.6517 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.3919 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.0501 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9996 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2477 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7026 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.2355 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8141 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4795 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.5817 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.498 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0193 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.083 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0033 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6111 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2867 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6336 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1984 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.3079 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.7478 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.7459 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1248 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3815 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7252 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7834 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.769 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2892 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.645 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.4913 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.3447 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.519 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2167 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9188 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6484 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2161 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3938 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1805 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4731 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9526 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3586 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8076 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5194 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9296 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9358 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1138 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4836 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3384 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.892 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0609 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2863 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8826 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0114 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5827 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8188 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2475 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0344 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7482 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0269 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7556 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.8179 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0014 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.7998 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0195 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9872 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0164 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2324 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.764 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9931 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0414 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0033 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9549 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0112 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9582 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9622 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0908 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8219 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0004 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2298 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961949 7.973212 6.686270 2 9 0 -2.017048 10.803561 2.800265 3 9 0 2.367681 9.393033 -0.053802 4 8 0 1.083263 8.432205 4.456985 5 7 0 1.115175 11.191254 5.098502 6 7 0 2.098568 10.919098 5.979718 7 7 0 2.727771 12.578473 4.577369 8 7 0 -0.485003 7.382061 6.489161 9 7 0 3.758853 4.215555 11.981483 10 6 0 3.039449 11.775691 5.626279 11 6 0 1.508620 12.177238 4.271040 12 6 0 -0.112512 10.433358 5.107231 13 6 0 -0.056902 9.194244 4.173445 14 6 0 -1.349257 8.335520 4.372094 15 6 0 -1.353008 7.109455 3.452110 16 6 0 -1.469538 7.890088 5.802526 17 6 0 -2.182036 7.279771 8.045881 18 6 0 -0.861747 7.036280 7.768038 19 6 0 2.977925 4.697880 11.268850 20 6 0 0.125391 6.445016 8.681240 21 6 0 -0.112230 6.373113 10.060939 22 6 0 0.817145 5.799487 10.912009 23 6 0 2.015262 5.289622 10.393448 24 6 0 2.268023 5.364702 9.017978 25 6 0 1.329360 5.937646 8.174894 26 6 0 0.057228 9.651100 2.724517 27 6 0 1.174571 9.305660 1.964305 28 6 0 1.282518 9.740925 0.652589 29 6 0 0.310022 10.521381 0.047562 30 6 0 -0.809292 10.873656 0.794000 31 6 0 -0.914876 10.437469 2.104074 32 1 0 3.984008 11.826388 6.150805 33 1 0 0.881852 12.566866 3.480826 34 1 0 0.929520 8.011450 5.323503 35 1 0 -2.212381 8.964084 4.134462 36 1 0 -2.732091 7.071791 8.952313 37 1 0 -1.024550 6.785457 10.479743 38 1 0 0.627198 5.750475 11.978813 39 1 0 3.196459 4.971522 8.617817 40 1 0 1.520112 5.990652 7.108883 41 1 0 1.954787 8.699932 2.408055 42 1 0 0.430102 10.843360 -0.980667 43 1 0 -1.602562 11.481859 0.373416 44 1 0 -0.937594 11.088658 4.821831 45 1 0 -0.264826 10.108365 6.138163 46 1 0 -0.464715 6.500493 3.634447 47 1 0 -2.240786 6.497990 3.633356 48 1 0 -1.355322 7.415915 2.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899464 0.000000 3 F 8.709157 5.418592 0.000000 4 O 4.641565 4.240281 4.787496 0.000000 5 N 5.431366 3.904231 5.598982 2.832828 0.000000 6 N 5.897990 5.201977 6.229338 3.087750 1.348211 7 N 7.617664 5.368587 5.632445 4.462112 2.190074 8 N 2.554128 5.259447 7.415672 2.773445 4.359409 9 N 9.344969 12.690848 13.175346 9.030891 10.150115 10 C 7.183258 5.873632 6.196099 4.046333 2.079170 11 C 6.594934 4.059619 5.214791 3.773696 1.345978 12 C 4.082275 3.014366 5.819785 2.420188 1.442809 13 C 4.030447 2.884042 4.877268 1.400384 2.493500 14 C 2.843844 3.001303 5.875587 2.435920 3.841394 15 C 3.714102 3.809497 5.599078 2.948704 5.046148 16 C 1.736434 4.219201 7.160983 2.936182 4.251363 17 C 1.713962 6.321455 9.527364 4.987028 5.904094 18 C 2.541439 6.340812 8.784343 4.085920 5.319629 19 C 8.185960 11.573506 12.272706 7.996026 9.149150 20 C 3.980823 7.627111 9.487868 4.765582 6.028470 21 C 4.697830 8.716341 10.843333 6.088790 7.024727 22 C 6.071532 9.943531 11.643314 6.976343 7.934535 23 C 6.761468 10.213691 11.229747 6.781301 7.979716 24 C 6.292360 9.306072 9.926459 5.622801 7.116183 25 C 4.977435 7.985125 8.984946 4.483998 6.091835 26 C 5.256065 2.374137 3.622685 2.353699 3.021114 27 C 6.417411 3.623392 2.346040 2.642861 3.658166 28 C 7.585882 4.077848 1.340744 4.028136 4.679487 29 C 7.827605 3.615557 2.348916 4.940199 5.158390 30 C 6.911248 2.342795 3.606130 4.791650 4.725799 31 C 5.591027 1.354064 4.064782 3.681010 3.695388 32 H 7.961156 6.948738 6.857906 4.775336 3.121048 33 H 6.793477 3.460640 4.977398 4.253102 2.136264 34 H 4.123363 4.779632 5.735198 0.975462 3.193156 35 H 2.838204 2.280770 6.221135 3.353831 4.118529 36 H 2.449561 7.230843 10.606882 6.051085 6.828124 37 H 4.422071 8.723795 11.369356 6.590013 7.276484 38 H 6.770048 10.806085 12.691783 7.998598 8.785151 39 H 7.118076 9.748705 9.769012 5.809857 7.443277 40 H 4.919148 7.364767 7.974875 3.631058 5.590337 41 H 6.557860 4.511602 2.590678 2.242620 3.761666 42 H 8.861471 4.503951 2.591667 5.984007 6.127532 43 H 7.349194 2.553719 4.506499 5.761040 5.458661 44 H 4.156940 2.309379 6.129583 3.357636 2.073869 45 H 3.483356 3.833425 6.766256 2.730058 2.039104 46 H 4.209359 4.649945 5.476535 2.608508 5.161661 47 H 3.466503 4.391132 6.573764 3.933046 5.952802 48 H 4.608313 3.474434 4.879200 3.346280 5.255588 6 7 8 9 10 6 N 0.000000 7 N 2.261859 0.000000 8 N 4.409649 6.401528 0.000000 9 N 9.149602 11.217060 7.629068 0.000000 10 C 1.320579 1.357134 5.698272 9.902616 0.000000 11 C 2.202393 1.319529 5.646974 11.309415 2.083590 12 C 2.426118 3.598539 3.370295 10.045092 3.464986 13 C 3.299060 4.401201 2.971501 10.015627 4.285089 14 C 4.598568 5.887865 2.477497 10.048368 5.715636 15 C 5.728486 6.915861 3.170399 10.356447 6.767159 16 C 4.683767 6.410879 1.303407 8.889195 5.954825 17 C 5.986426 8.013303 2.305159 7.757097 7.302853 18 C 5.199791 7.333547 1.377326 6.859997 6.501421 19 C 8.212901 10.341289 6.483990 1.162038 9.051950 20 C 5.586507 7.825180 2.460863 5.391118 6.800045 21 C 6.496920 8.754521 3.730219 4.829993 7.667277 22 C 7.223570 9.472741 4.874599 3.508028 8.282065 23 C 7.153947 9.352101 5.086559 2.591445 8.114428 24 C 6.333329 8.483447 4.247800 3.510766 7.293799 25 C 5.497758 7.681037 2.867045 4.833027 6.595651 26 C 4.046136 4.374286 4.428893 11.355113 4.672018 27 C 4.424985 4.466748 5.189291 11.529594 4.794671 28 C 5.516550 5.054141 6.538650 12.845458 5.653730 29 C 6.208667 5.531391 7.209826 13.931129 6.336019 30 C 5.945535 5.452624 6.688143 13.797030 6.243188 31 C 4.932892 4.895913 5.361837 12.574544 5.462000 32 H 2.099364 2.149293 6.311782 9.590218 1.081614 33 H 3.231099 2.147082 6.148217 12.258985 3.143907 34 H 3.201829 4.964688 1.937979 8.169617 4.325851 35 H 5.080485 6.137188 3.321330 10.944400 6.141039 36 H 6.853711 8.903582 3.348550 7.711440 8.154744 37 H 6.862294 9.081683 4.070846 5.633876 8.060684 38 H 8.054113 10.286659 5.833982 3.487585 9.081678 39 H 6.598378 8.626157 4.888255 3.493140 7.434424 40 H 5.089126 7.160055 2.518048 5.648465 6.162238 41 H 4.207392 4.510711 4.934043 10.724496 4.581893 42 H 7.157966 6.259526 8.283498 14.934045 7.164472 43 H 6.741341 6.134132 7.447121 14.706841 7.016207 44 H 3.253879 3.964116 4.089461 10.979835 4.115340 45 H 2.503602 4.182481 2.757609 9.222776 3.736339 46 H 5.620924 6.929857 2.987803 9.629771 6.638846 47 H 6.624319 7.908856 3.466984 10.530736 7.727014 48 H 6.082200 6.931861 4.177764 11.319923 6.979249 11 12 13 14 15 11 C 0.000000 12 C 2.523569 0.000000 13 C 3.370258 1.552563 0.000000 14 C 4.789203 2.543794 1.564304 0.000000 15 C 5.877243 3.914918 2.558624 1.532847 0.000000 16 C 5.440085 2.965329 2.519973 1.503001 2.479399 17 C 7.201079 4.781600 4.814266 3.912139 4.671084 18 C 6.654103 4.379656 4.269155 3.668532 4.344413 19 C 10.347415 8.967277 8.931531 8.917521 9.256031 20 C 7.363528 5.360691 5.283153 4.931261 5.474573 21 C 8.356910 6.405061 6.528739 6.143634 6.764492 22 C 9.233435 7.485484 7.595827 7.341339 7.878812 23 C 9.229291 7.676557 7.630752 7.540171 7.927119 24 C 8.337911 6.830239 6.598498 6.595052 6.865487 25 C 7.362385 5.630362 5.342167 5.233171 5.556341 26 C 3.298431 2.513576 1.523527 2.534455 2.996350 27 C 3.698456 3.578584 2.531648 3.620543 3.664087 28 C 4.368058 4.719047 3.806486 4.768241 4.659179 29 C 4.692149 5.078044 4.349579 5.121794 5.098809 30 C 4.377425 4.391278 3.848008 4.420006 4.640084 31 C 3.687258 3.108497 2.562035 3.122626 3.617297 32 H 3.127963 4.450961 5.212206 6.617680 7.616833 33 H 1.081243 2.861085 3.568691 4.865849 5.897351 34 H 4.335531 2.645419 1.922151 2.490587 3.086363 35 H 4.918217 2.741257 2.168082 1.093866 2.154942 36 H 8.121793 5.739946 5.873587 4.948499 5.670584 37 H 8.604431 6.557658 6.819677 6.309636 7.042761 38 H 10.074222 8.348366 8.558698 8.273512 8.858483 39 H 8.582867 7.287328 6.940330 7.071504 7.207838 40 H 6.806418 5.139038 4.622421 4.606702 4.783151 41 H 3.970067 3.816286 2.721735 3.860952 3.815911 42 H 5.524750 6.125768 5.433381 6.173121 6.063912 43 H 5.035323 5.072337 4.697070 5.094412 5.353368 44 H 2.733558 1.091619 2.187425 2.819840 4.228801 45 H 3.303255 1.091623 2.176916 2.727264 4.170429 46 H 6.043570 4.214328 2.777251 2.166532 1.092312 47 H 6.835096 4.710518 3.511528 2.171883 1.093110 48 H 5.861843 4.238082 2.825266 2.173079 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227473 1.371002 0.000000 19 C 7.736332 6.609001 5.697972 0.000000 20 C 3.594305 2.534702 1.469004 4.229085 0.000000 21 C 4.719914 3.027637 2.501792 3.716788 1.401857 22 C 5.975480 4.404659 3.772650 2.451498 2.423131 23 C 6.323197 5.204716 4.268580 1.429408 2.799679 24 C 5.539501 4.941203 3.761912 2.452557 2.423086 25 C 4.156200 3.761362 2.484649 3.718514 1.401197 26 C 3.860870 6.241347 5.754903 10.299053 6.765070 27 C 4.871047 7.235786 6.555913 10.538420 7.375723 28 C 6.125460 8.527671 7.908387 11.874835 8.755638 29 C 6.573442 8.982844 8.551299 12.920843 9.549410 30 C 5.867106 8.209154 7.960240 12.736001 9.093681 31 C 4.524969 6.847030 6.606920 11.493037 7.764081 32 H 6.734755 7.891966 7.002994 8.833019 7.088808 33 H 5.726393 7.627614 7.211637 11.267999 8.068060 34 H 2.449422 4.198627 3.183605 7.107944 3.791403 35 H 2.118423 4.258758 4.329378 9.799962 5.699479 36 H 3.490675 1.080480 2.214036 6.603490 2.937946 37 H 4.826447 2.740037 2.728142 4.582627 2.161683 38 H 6.864458 5.069369 4.647675 2.671689 3.407079 39 H 6.181862 5.880759 4.631888 2.674064 3.406856 40 H 3.775240 4.030595 2.683482 4.593670 2.150349 41 H 4.889200 7.135491 6.279333 9.776345 6.912611 42 H 7.638203 10.049925 9.628217 13.939476 10.620298 43 H 6.511048 8.766986 8.659816 13.627682 9.867905 44 H 3.387562 5.143029 5.010754 9.886223 6.130937 45 H 2.546514 3.913569 3.528529 8.130974 4.476565 46 H 2.764274 4.797626 4.187037 8.566522 5.081479 47 H 2.690364 4.481630 4.391708 9.422108 5.575189 48 H 3.434141 5.704549 5.400858 10.235456 6.522959 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410547 1.401553 0.000000 24 C 2.787520 2.425168 1.400516 0.000000 25 C 2.413499 2.788055 2.410887 1.385692 0.000000 26 C 8.037226 9.080057 9.037084 7.928964 6.716746 27 C 8.706961 9.616778 9.374742 8.153594 7.066746 28 C 10.089823 11.000328 10.734773 9.492222 8.429247 29 C 10.846849 11.857051 11.718212 10.530597 9.386331 30 C 10.325548 11.435323 11.459012 10.365918 9.133216 31 C 8.970782 10.103984 10.188217 9.146905 7.882884 32 H 7.861713 8.307926 8.037742 7.274523 6.769149 33 H 9.091131 10.051074 10.100854 9.189815 8.135177 34 H 5.119833 6.011390 5.855897 4.737722 3.548375 35 H 6.800507 8.070182 8.399377 7.541770 6.166713 36 H 2.929313 4.249263 5.271656 5.283900 4.287896 37 H 1.085243 2.133267 3.389015 3.872510 3.401764 38 H 2.147713 1.084690 2.156963 3.407004 3.872708 39 H 3.872271 3.407343 2.156220 1.084764 2.148403 40 H 3.394916 3.872270 3.394846 2.143788 1.084240 41 H 8.261554 9.056713 8.683339 7.410328 6.424781 42 H 11.924525 12.923862 12.756458 11.548443 10.425881 43 H 11.052985 12.215002 12.322073 11.275171 10.009871 44 H 7.096890 8.254981 8.566860 7.787638 6.550957 45 H 5.418816 6.521250 6.821036 6.100082 4.907606 46 H 6.437412 7.422769 7.300726 6.143313 4.914384 47 H 6.772014 7.925758 8.079167 7.113920 5.803921 48 H 7.827755 8.929297 8.928946 7.816101 6.534929 26 27 28 29 30 26 C 0.000000 27 C 1.394886 0.000000 28 C 2.408794 1.386256 0.000000 29 C 2.826195 2.428853 1.385972 0.000000 30 C 2.443849 2.786384 2.383012 1.390730 0.000000 31 C 1.395819 2.380402 2.724064 2.395132 1.384811 32 H 5.647205 5.636824 6.471289 7.242291 7.251123 33 H 3.123091 3.608459 4.018133 4.037114 3.598049 34 H 3.194382 3.608219 4.993308 5.875295 5.633124 35 H 2.758815 4.037041 4.994121 5.048806 4.095584 36 H 7.295107 8.311705 9.598270 10.022410 9.203771 37 H 8.338206 9.148784 10.518094 11.161031 10.515385 38 H 10.058914 10.640928 12.026491 12.853673 12.385901 39 H 8.153784 8.194022 9.479199 10.610453 10.587414 40 H 5.895895 6.129875 7.470256 8.476679 8.315504 41 H 2.146066 1.082847 2.148784 3.405122 3.869158 42 H 3.910103 3.404646 2.146975 1.084133 2.164823 43 H 3.410903 3.870302 3.381195 2.164873 1.084472 44 H 2.730379 3.975648 4.912012 4.967091 4.035605 45 H 3.459160 4.487459 5.711462 6.131594 5.426066 46 H 3.320650 3.653162 4.737583 5.443666 5.226033 47 H 4.006115 4.725823 5.640502 5.962567 5.409026 48 H 2.663569 3.188122 3.927913 4.238668 3.852744 31 32 33 34 35 31 C 0.000000 32 H 6.504167 0.000000 33 H 3.107733 4.159383 0.000000 34 H 4.433067 4.956620 4.914219 0.000000 35 H 2.824333 7.117138 4.793908 3.491829 0.000000 36 H 7.844006 8.692561 8.555326 5.240096 5.202168 37 H 9.137891 8.320838 9.275985 5.648739 6.813218 38 H 11.038858 9.063696 10.896964 7.035379 8.940041 39 H 9.445025 7.327726 9.457025 5.023214 8.080629 40 H 7.124006 6.406599 7.537690 2.760436 5.623165 41 H 3.368442 5.282106 4.153938 3.166231 4.518356 42 H 3.389593 8.028355 4.804109 6.929047 6.056314 43 H 2.135144 8.044046 4.123778 6.554276 4.566896 44 H 2.794775 5.150979 2.700699 3.634144 2.571259 45 H 4.099359 4.583050 3.797438 2.546995 3.019464 46 H 4.247877 7.381623 6.215924 2.660788 3.061638 47 H 4.429022 8.571898 6.826813 3.898460 2.516651 48 H 3.068103 7.874344 5.718263 3.755443 2.475613 36 37 38 39 40 36 H 0.000000 37 H 2.308836 0.000000 38 H 4.710669 2.458998 0.000000 39 H 6.298470 4.957221 4.301647 0.000000 40 H 4.759026 4.297641 4.956934 2.475004 0.000000 41 H 8.212489 8.814409 10.102534 7.348736 5.443062 42 H 11.085499 12.244328 13.925676 11.587152 9.496195 43 H 9.711952 11.159217 13.134148 11.549252 9.234228 44 H 6.034594 7.108943 9.064611 8.301762 6.104146 45 H 4.819504 5.519802 7.341669 6.672056 4.591717 46 H 5.809224 6.874060 8.448861 6.369924 4.033756 47 H 5.372331 6.959517 8.856115 7.532502 5.145973 48 H 6.701108 8.107866 9.919502 8.081786 5.695875 41 42 43 44 45 41 H 0.000000 42 H 4.289800 0.000000 43 H 4.953141 2.524469 0.000000 44 H 4.460739 5.966552 4.514996 0.000000 45 H 4.563339 7.190332 6.075223 1.773787 0.000000 46 H 3.492214 6.400036 6.061602 4.762851 4.396054 47 H 4.894154 6.877869 5.989448 4.917826 4.818017 48 H 3.550429 5.136696 4.551158 4.417390 4.731643 46 47 48 46 H 0.000000 47 H 1.776072 0.000000 48 H 1.774022 1.771983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310898 0.0724230 0.0655644 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09860 -24.81632 -24.80024 -19.23035 -14.49159 Alpha occ. eigenvalues -- -14.43137 -14.42084 -14.40598 -14.38936 -10.33606 Alpha occ. eigenvalues -- -10.33137 -10.33045 -10.32744 -10.30184 -10.29867 Alpha occ. eigenvalues -- -10.29258 -10.29142 -10.28871 -10.28455 -10.28099 Alpha occ. eigenvalues -- -10.27656 -10.27625 -10.27279 -10.27136 -10.27018 Alpha occ. eigenvalues -- -10.26573 -10.26382 -10.26196 -10.26082 -10.25592 Alpha occ. eigenvalues -- -10.23775 -8.06728 -6.00424 -6.00059 -5.99794 Alpha occ. eigenvalues -- -1.27241 -1.26058 -1.11414 -1.07289 -1.02418 Alpha occ. eigenvalues -- -0.94029 -0.93396 -0.91234 -0.91030 -0.87252 Alpha occ. eigenvalues -- -0.85830 -0.84975 -0.83130 -0.80750 -0.79724 Alpha occ. eigenvalues -- -0.78554 -0.76801 -0.76216 -0.70071 -0.68886 Alpha occ. eigenvalues -- -0.67350 -0.65854 -0.65419 -0.64510 -0.63022 Alpha occ. eigenvalues -- -0.61968 -0.61371 -0.58751 -0.58464 -0.56800 Alpha occ. eigenvalues -- -0.55903 -0.55805 -0.54633 -0.53697 -0.52220 Alpha occ. eigenvalues -- -0.51114 -0.50344 -0.50041 -0.49242 -0.48476 Alpha occ. eigenvalues -- -0.48175 -0.48067 -0.46845 -0.46368 -0.46155 Alpha occ. eigenvalues -- -0.45673 -0.45453 -0.44921 -0.44502 -0.44301 Alpha occ. eigenvalues -- -0.43070 -0.42837 -0.42285 -0.41633 -0.40295 Alpha occ. eigenvalues -- -0.40175 -0.39822 -0.39562 -0.38758 -0.38335 Alpha occ. eigenvalues -- -0.37813 -0.37556 -0.36940 -0.36356 -0.35898 Alpha occ. eigenvalues -- -0.34866 -0.34243 -0.32316 -0.31668 -0.30562 Alpha occ. eigenvalues -- -0.30289 -0.29943 -0.28998 -0.28926 -0.28124 Alpha occ. eigenvalues -- -0.26991 -0.25825 -0.24997 Alpha virt. eigenvalues -- -0.06779 -0.03819 -0.02281 -0.01805 -0.00189 Alpha virt. eigenvalues -- 0.00670 0.01650 0.03243 0.03858 0.06380 Alpha virt. eigenvalues -- 0.07852 0.08689 0.10075 0.10458 0.10744 Alpha virt. eigenvalues -- 0.11791 0.12636 0.13335 0.13679 0.14228 Alpha virt. eigenvalues -- 0.15175 0.15236 0.15871 0.16136 0.16904 Alpha virt. eigenvalues -- 0.17207 0.17421 0.17948 0.18130 0.18322 Alpha virt. eigenvalues -- 0.18615 0.19532 0.19816 0.20610 0.21444 Alpha virt. eigenvalues -- 0.22394 0.23048 0.23458 0.23992 0.24828 Alpha virt. eigenvalues -- 0.25591 0.26140 0.26629 0.27230 0.28227 Alpha virt. eigenvalues -- 0.28799 0.29978 0.30455 0.31559 0.32286 Alpha virt. eigenvalues -- 0.32793 0.33573 0.34163 0.35039 0.36623 Alpha virt. eigenvalues -- 0.37055 0.38772 0.39258 0.40372 0.40955 Alpha virt. eigenvalues -- 0.43629 0.44150 0.44770 0.47465 0.48046 Alpha virt. eigenvalues -- 0.49098 0.49792 0.50515 0.51042 0.51765 Alpha virt. eigenvalues -- 0.52273 0.53220 0.53580 0.53878 0.54328 Alpha virt. eigenvalues -- 0.54401 0.55377 0.55578 0.56191 0.56698 Alpha virt. eigenvalues -- 0.57072 0.57702 0.58188 0.58487 0.58968 Alpha virt. eigenvalues -- 0.58996 0.59550 0.59761 0.60337 0.60487 Alpha virt. eigenvalues -- 0.60746 0.61525 0.61577 0.62449 0.63010 Alpha virt. eigenvalues -- 0.64216 0.64283 0.65821 0.65896 0.66373 Alpha virt. eigenvalues -- 0.66860 0.67128 0.67644 0.68734 0.69203 Alpha virt. eigenvalues -- 0.70563 0.71164 0.71490 0.72349 0.73335 Alpha virt. eigenvalues -- 0.73544 0.74284 0.74865 0.75541 0.77134 Alpha virt. eigenvalues -- 0.77329 0.78061 0.78851 0.78984 0.79396 Alpha virt. eigenvalues -- 0.79962 0.80205 0.80685 0.81304 0.82260 Alpha virt. eigenvalues -- 0.82477 0.82706 0.83124 0.83708 0.84350 Alpha virt. eigenvalues -- 0.84654 0.85340 0.85618 0.85910 0.86709 Alpha virt. eigenvalues -- 0.87378 0.87916 0.88481 0.88873 0.88977 Alpha virt. eigenvalues -- 0.89595 0.89873 0.90574 0.91412 0.92319 Alpha virt. eigenvalues -- 0.93040 0.93088 0.94242 0.94792 0.95095 Alpha virt. eigenvalues -- 0.96101 0.96783 0.97052 0.98381 0.99073 Alpha virt. eigenvalues -- 1.00733 1.01101 1.02241 1.02505 1.02748 Alpha virt. eigenvalues -- 1.04037 1.05576 1.07506 1.09449 1.10694 Alpha virt. eigenvalues -- 1.11155 1.11563 1.12088 1.12621 1.13622 Alpha virt. eigenvalues -- 1.14386 1.15578 1.17138 1.17940 1.18408 Alpha virt. eigenvalues -- 1.19329 1.20508 1.21117 1.21438 1.22440 Alpha virt. eigenvalues -- 1.23368 1.24194 1.25428 1.27228 1.27726 Alpha virt. eigenvalues -- 1.28801 1.29530 1.29924 1.31434 1.31467 Alpha virt. eigenvalues -- 1.33337 1.34069 1.35153 1.35836 1.36332 Alpha virt. eigenvalues -- 1.36932 1.37230 1.37875 1.38075 1.38110 Alpha virt. eigenvalues -- 1.38826 1.39828 1.40736 1.41495 1.42953 Alpha virt. eigenvalues -- 1.43853 1.43921 1.44679 1.46102 1.47556 Alpha virt. eigenvalues -- 1.47812 1.49057 1.49790 1.51119 1.51209 Alpha virt. eigenvalues -- 1.51758 1.52892 1.52930 1.54610 1.55031 Alpha virt. eigenvalues -- 1.56078 1.57315 1.60150 1.60985 1.63453 Alpha virt. eigenvalues -- 1.63918 1.66590 1.67252 1.68902 1.69903 Alpha virt. eigenvalues -- 1.71018 1.74233 1.75610 1.75768 1.76451 Alpha virt. eigenvalues -- 1.77484 1.77786 1.78412 1.79667 1.80412 Alpha virt. eigenvalues -- 1.80687 1.81192 1.82365 1.82613 1.83640 Alpha virt. eigenvalues -- 1.83749 1.84825 1.85870 1.86616 1.87424 Alpha virt. eigenvalues -- 1.87722 1.89055 1.89394 1.90313 1.91216 Alpha virt. eigenvalues -- 1.92117 1.92763 1.93445 1.94061 1.94182 Alpha virt. eigenvalues -- 1.94776 1.94841 1.95742 1.96203 1.96901 Alpha virt. eigenvalues -- 1.97130 1.97685 1.98085 1.98617 1.99398 Alpha virt. eigenvalues -- 2.01046 2.01678 2.03118 2.03931 2.05454 Alpha virt. eigenvalues -- 2.05701 2.06887 2.07158 2.07949 2.08712 Alpha virt. eigenvalues -- 2.10063 2.10557 2.11120 2.11820 2.12087 Alpha virt. eigenvalues -- 2.12658 2.14106 2.15386 2.15974 2.17102 Alpha virt. eigenvalues -- 2.17496 2.19136 2.21313 2.23146 2.23399 Alpha virt. 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-0.000000 0.000000 0.000000 34 H -0.000000 0.000075 0.002402 0.000032 -0.000047 -0.000032 35 H 0.000003 0.000812 0.000181 0.004808 -0.003257 -0.003375 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 0.000069 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000056 0.000002 -0.000010 42 H -0.004949 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.518608 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.531773 -0.020677 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020677 0.516400 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.535228 -0.026479 -0.024549 47 H -0.000000 -0.000001 -0.000003 -0.026479 0.551757 -0.026082 48 H -0.000001 -0.000006 -0.000003 -0.024549 -0.026082 0.540309 Mulliken charges: 1 1 S 0.336043 2 F -0.301671 3 F -0.298145 4 O -0.584502 5 N -0.291736 6 N -0.279450 7 N -0.503696 8 N -0.528014 9 N -0.506387 10 C 0.187222 11 C 0.274719 12 C -0.110923 13 C 0.240987 14 C -0.177419 15 C -0.377281 16 C 0.058454 17 C -0.400702 18 C 0.273368 19 C 0.272781 20 C 0.056958 21 C -0.151814 22 C -0.113233 23 C 0.038703 24 C -0.108919 25 C -0.139095 26 C -0.053158 27 C -0.180090 28 C 0.360146 29 C -0.185869 30 C -0.182909 31 C 0.329638 32 H 0.157187 33 H 0.175219 34 H 0.354626 35 H 0.165647 36 H 0.198942 37 H 0.152274 38 H 0.170376 39 H 0.171865 40 H 0.167381 41 H 0.183667 42 H 0.167185 43 H 0.167877 44 H 0.172931 45 H 0.180996 46 H 0.158832 47 H 0.147205 48 H 0.153786 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.336043 2 F -0.301671 3 F -0.298145 4 O -0.229876 5 N -0.291736 6 N -0.279450 7 N -0.503696 8 N -0.528014 9 N -0.506387 10 C 0.344409 11 C 0.449938 12 C 0.243004 13 C 0.240987 14 C -0.011773 15 C 0.082542 16 C 0.058454 17 C -0.201760 18 C 0.273368 19 C 0.272781 20 C 0.056958 21 C 0.000460 22 C 0.057143 23 C 0.038703 24 C 0.062946 25 C 0.028286 26 C -0.053158 27 C 0.003577 28 C 0.360146 29 C -0.018684 30 C -0.015032 31 C 0.329638 Electronic spatial extent (au): = 99902.1968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7530 Y= 0.4397 Z= -2.8277 Tot= 10.1642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.9556 YY= -196.0750 ZZ= -223.9297 XY= -80.1943 XZ= -74.8567 YZ= -7.6901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6978 YY= 9.5784 ZZ= -18.2762 XY= -80.1943 XZ= -74.8567 YZ= -7.6901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.9552 YYY= -5060.9210 ZZZ= -3756.0098 XYY= -848.5355 XXY= -1646.8820 XXZ= -1178.4634 XZZ= -853.0791 YZZ= -1536.3220 YYZ= -1206.9090 XYZ= -465.6387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4010.1074 YYYY= -92522.2876 ZZZZ= -56693.4012 XXXY= -2032.8396 XXXZ= -2612.8967 YYYX= -10127.2265 YYYZ= -27006.3123 ZZZX= -10839.7786 ZZZY= -23463.8097 XXYY= -15824.4141 XXZZ= -10487.9284 YYZZ= -21551.3497 XXYZ= -8268.2244 YYXZ= -4224.5077 ZZXY= -4588.6715 N-N= 3.123015350023D+03 E-N=-1.044566533387D+04 KE= 1.781224281758D+03 A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 11:32:48 2024. Job cpu time: 1 days 16 hours 26 minutes 49.3 seconds. Elapsed time: 0 days 10 hours 7 minutes 51.2 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1